diff --git a/.gitignore b/.gitignore index d382e1f1d..50e017ec1 100644 --- a/.gitignore +++ b/.gitignore @@ -5,3 +5,5 @@ __pycache__/ dist/ .DS_Store *.egg-info/ +refresh-env.sh +install-with-smoldyn.sh diff --git a/scripts/install-with-smoldyn-for-mac-silicon.sh b/scripts/install-with-smoldyn-for-mac-silicon.sh new file mode 100755 index 000000000..e336a1124 --- /dev/null +++ b/scripts/install-with-smoldyn-for-mac-silicon.sh @@ -0,0 +1,32 @@ +#!/bin/bash + +# The following script serves as a utility for installing this repository with the Smoldyn requirement on a Silicon Mac + +set -e + +# set installation parameters +dist_url=https://www.smoldyn.org/smoldyn-2.72-mac.tgz +tarball_name=smoldyn-2.72-mac.tgz +dist_dir=${tarball_name%.tgz} + +# uninstall existing version +pip uninstall smoldyn || return + +# download the appropriate distribution from smoldyn +wget $dist_url + +# extract the source from the tarball +tar -xzvf $tarball_name + +# delete the tarball +rm $tarball_name + +# install smoldyn from the source +cd $dist_dir +sudo -H ./install.sh + +# install the repo +cd .. +pip install -e . + + diff --git a/scripts/install-with-smoldyn.sh b/scripts/install-with-smoldyn.sh deleted file mode 100755 index 67f002d30..000000000 --- a/scripts/install-with-smoldyn.sh +++ /dev/null @@ -1,6 +0,0 @@ -#!/bin/bash -pip uninstall smoldyn -cd ~/Desktop/smoldyn-2.72-mac || return -sudo -H ./install.sh -cd ../uchc_work/repos/biosimulator-processes || return -pip install -e . diff --git a/scripts/release.sh b/scripts/release.sh index ab0e17ad1..aa3b21e75 100755 --- a/scripts/release.sh +++ b/scripts/release.sh @@ -2,6 +2,7 @@ # the version and publishing the version to PyPI. Also perform some # basic checks to avoid mistakes in releases, for example tags not # matching PyPI. +# You must pass the version you are trying to upload to the package index as an argument to this script. For example: # Usage: ./release.sh 0.0.1 set -e diff --git a/setup.py b/setup.py index 15b10de63..b00763718 100644 --- a/setup.py +++ b/setup.py @@ -2,7 +2,7 @@ from setuptools import setup, find_packages -VERSION = '0.0.3' +VERSION = '0.0.4' with open("README.md", "r") as readme: diff --git a/smoldyn-2.72-mac/License.txt b/smoldyn-2.72-mac/License.txt new file mode 100644 index 000000000..a09541f67 --- /dev/null +++ b/smoldyn-2.72-mac/License.txt @@ -0,0 +1,84 @@ +Smoldyn license + +Nearly all of the core Smoldyn program was written by myself (Steve Andrews). +Exceptions include the following. (1) Smoldyn includes few short routines +copied from Numerical Recipes in C (Press, Flannery, Teukolsky, and Vetterling, +Cambridge University Press, 1988), which are acknowledged where appropriate. +(2) Martin Robinson wrote the NextSubVolume code and parts of the smollattice.c +file, which integrates that code with Smoldyn. (3) The BioNetGen code, which +is only integrated loosely with Smoldyn, was written by Michael Blinov, Jim +Faeder, Bill Hlavacek and several others who are listed in the file +BioNetGen/CREDITS.txt. (4) Some filament code was written by Edward Rolls. +(5) Python binding code was written by Dilawar Singh. The compiled version of Smoldyn, the components of the source code that are not copyrighted by others, and this documentation are copyrighted by myself. It is distributed under the terms of the Lesser Gnu General Public License (LGPL). 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If the disclaimer of warranty and limitation of liability provided above cannot be given local legal effect according to their terms, reviewing courts shall apply local law that most closely approximates an absolute waiver of all civil liability in connection with the Program, unless a warranty or assumption of liability accompanies a copy of the Program in return for a fee. diff --git a/smoldyn-2.72-mac/README.txt b/smoldyn-2.72-mac/README.txt new file mode 100644 index 000000000..608ac33a3 --- /dev/null +++ b/smoldyn-2.72-mac/README.txt @@ -0,0 +1,42 @@ +This README file is for the Smoldyn distribution for Mac OS X. + +This distribution contains pre-compiled Smoldyn software for running on standard Macs. It assumes that you have an Intel Mac running OS 10.6 or higher, that your system is configured in a typical way, and that you want the default Smoldyn installation. + +To install Smoldyn, open your "Terminal" application, which is in your Applications/Utilities directory. Change directories to this download directory (probably type "cd Desktop/smoldyn-2.xx-mac", or something similar). Then type "sudo ./install.sh", and enter your computer password when prompted. If you get a warning about Python bindings not being installed, that's okay; just install pip at some point and re-run the install script. If you are asked whether you want the installer to update your environment PATH variable, you should generally say yes (enter 'y'). This will add the directory /usr/local/bin to the list of places where your computer will look for executable files, which means that it will find Smoldyn correctly. Next, test Smoldyn by typing "smoldyn examples/S1_intro/bounce3.txt". If it runs, congratulations, you have a successful Smoldyn installation! If not, see below. + +Particularly useful files in the download directory: +SmoldynQuickGuide.pdf - a 2 page Smoldyn quick reference guide, in documentation directory +SmoldynManual.pdf - the full Smoldyn User Manual, in documentation directory +examples - a folder of Smoldyn configuration files + + +-------- What installing does ------- + +Default Smoldyn installation installs the following files: +- smoldyn executable to /usr/local/bin (this is the main Smoldyn software) +- SmolCrowd executable to /usr/local/bin (utility program creates crowded volumes) +- wrl2smol executable to /usr/local/bin (utility program converts VRML output to Smoldyn input) +- libsmoldyn.h header file to /usr/local/include (for calling Smoldyn as a library) +- smoldyn.h header file to /usr/local/include (for calling Smoldyn as a library) +- smoldynconfigure.h header file to /usr/local/include (for calling Smoldyn as a library) +- libsmoldyn_static.a static library to /usr/local/lib (for calling Smoldyn as a library) +- libsmoldyn_shared.dylib dynamic library to /usr/local/lib (for calling Smoldyn as a library) +- Minimal BioNetGen files in /usr/local/bin/BioNetGen +- Python bindings for Smoldyn to standard place using pip utility + + +--------------- Uninstalling Smoldyn ------------- + +To completely remove all of the Smoldyn files that the installer installed, run the uninstall.sh script. This is a very simple script that deletes the installed files. It also runs pip uninstall to remove the Python bindings. This will not delete the download package from your computer and it doesn't reset the environment PATH variable. + + +-------- If installation failed ------ + +Did the code get installed to the correct place? Check by typing "ls /usr/local/bin" and looking for smoldyn. + +Does your computer know where to look for programs? Type "echo $PATH" to get a list of colon-separated places where the computer looks. If /usr/local/bin isn't in this list, then you'll need to add it to your profile file. See the Smoldyn documentation (or look on-line). + +Is your system allowing you to run the code? If you're told that permission was denied for running smoldyn, then your computer might not have realized that Smoldyn is an executable program. Enter "chmod +x /usr/local/bin/smoldyn" + +E-mail support@smoldyn.org for assistance. + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/BNG2.pl b/smoldyn-2.72-mac/bin/BioNetGen/BNG2.pl new file mode 100755 index 000000000..f85141f70 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/BNG2.pl @@ -0,0 +1,245 @@ +#!/usr/bin/perl + +# BioNetGen : rule-based modeling language and simulation platform +# +# Copyright (C) 2006,2009,2012 by +# +# James R. Faeder (faeder at pitt dot edu) +# Justin S. Hogg (justinshogg at gmail dot com) +# Leonard A. Harris (lh64 at cornell dot com) +# John A. P. Sekar (johnarul dot sekar at gmail dot com) +# Jose Juan Tapia +# Arshi Arora +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Config; +use File::Spec; +use FindBin; +use Getopt::Long; +use IO::Handle; + +# get Perl2 Module directory: look for environment variables BNGPATH or BioNetGenRoot. +# If neither are defined, use RealBin module +use lib File::Spec->catdir( ( exists $ENV{'BNGPATH'} + ? $ENV{'BNGPATH'} + : ( exists $ENV{'BioNetGenRoot'} + ? $ENV{'BioNetGenRoot'} + : $FindBin::RealBin + ) + ), + 'Perl2' + ); +# BNG Modules +use BNGUtils; +use BNGModel; +use Console; + + +# Set up Signal Handlers.. +# Define global variable to store PID of child process. +$::CHILD_PID = undef; +# Get signal names +my $i = 0; +my %SIGNO=(); +defined($Config{sig_name}) or die "No signals defined"; +foreach my $signame ( split " ", $Config{sig_name} ) +{ + $SIGNO{$signame} = $i; + $i++; +} +# TERM signal handler: make sure any child processes are shutdown before termination +$SIG{'TERM'} = sub +{ + if (defined $::CHILD_PID) + { # kill off child process + print "\n>>> relaying TERM signal to child with PID: ", $::CHILD_PID, " <<<\n"; + kill $SIGNO{"TERM"}, $::CHILD_PID; + } + exit_error( sprintf "BioNetGen received TERM signal (%d)", $SIGNO{"TERM"} ); +}; +# INT signal handler: make sure any child processes are shutdown before termination +$SIG{'INT'} = sub +{ + if (defined $::CHILD_PID) + { # kill off child process + print "\n>>> relaying INT signal to child with PID: ", $::CHILD_PID, " <<<\n"; + kill $SIGNO{"INT"}, $::CHILD_PID; + } + exit_error( sprintf "BioNetGen received TERM signal (%d)", $SIGNO{"INT"} ); +}; + + + +# Defaults params for File mode +my %default_args = ( 'write_xml' => 0, 'write_mfile' => 0, + 'write_SBML' => 0, 'generate_network' => 0, + 'skip_actions' => 0, 'action_skip_warn' => 1, + 'logging' => 0, 'no_exec' => 0, + 'allow_perl' => 0, 'no_nfsim' => 0, + 'output_dir' => File::Spec->curdir() + ); +# Default params for Console mode +my %default_args_console = ( 'write_xml' => 0, 'write_mfile' => 0, + 'write_SBML' => 0, 'generate_network' => 0, + 'skip_actions' => 1, 'action_skip_warn' => 1, + 'logging' => 0, 'no_exec' => 0, + 'allow_perl' => 0, 'no_nfsim' => 0, + 'output_dir' => File::Spec->curdir() + ); + + +# variables to contain user args +my $console = 0; +my $findbin = ''; +my $help = 0; +my $version = 0; +my %user_args = ( 'console' => \$console, + 'findbin' => \$findbin, + 'help' => \$help, + 'version' => \$version + ); + +# parse command line arguments +GetOptions( \%user_args, + 'help|h', + 'version|v', + 'console', + 'findbin=s', + 'skip_actions|check', + 'no_nfsim|no-nfsim', + 'output_dir|outdir=s', + 'logging|log', + 'generate_network|netgen', + 'write_SBML|sbml', + 'write_mfile|mfile', + 'write_xml|xml' + ) +or die "Error in command line arguments (try: BNG2.pl --help)"; + +# display help if requested +if ($help) +{ + display_help(); + exit(0); +} + +# display version info +if ($version) +{ + printf "BioNetGen version %s\n", BNGversion(); + exit(0); +} + +# try to find binary +if (not( $findbin eq '')) +{ + # exit with value 0 if binary is found, 1 otherwise + exit( BNGModel::findExec($findbin) ? 0 : 1 ); +} + + + +if ( $console ) +{ + # get arguments + my %args = (); + while ( my ($opt,$val) = each %default_args_console ) + { + $args{$opt} = exists $user_args{$opt} ? $user_args{$opt} : $val; + } + + # check if output directory exists and is writable + unless ( -d $args{output_dir} ) + { send_warning( sprintf "Default output directory '%s' is not a directory.", $args{output_dir}); } + unless ( -w $args{output_dir} ) + { send_warning( sprintf "Not able to write to default output directory '%s'.", $args{output_dir}); } + + # start console + my $err = BNGconsole( \%args ); + exit_error($err) if ($err); +} +else +{ + unless (@ARGV) + { display_help(); } + + # get arguments + my %args = (); + while ( my ($opt,$val) = each %default_args ) + { + $args{$opt} = exists $user_args{$opt} ? $user_args{$opt} : $val; + } + + # check if output directory exists and is writable + unless ( -d $args{output_dir} ) + { send_warning( sprintf "Default output directory '%s' is not a directory.", $args{output_dir}); } + unless ( -w $args{output_dir} ) + { send_warning( sprintf "Not able to write to default output directory '%s'.", $args{output_dir}); } + + # Process any files + while ( my $file = shift @ARGV ) + { + # create BNGMOdel object + my $model = BNGModel->new(); + $model->initialize(); + $BNGModel::GLOBAL_MODEL = $model; + + # set file argument + $args{'file'} = $file; + + # read and process Model file + my $err = $model->readFile( \%args ); + exit_error($err) if ($err); + + # undefine model + %$model = (); undef %$model; + $BNGModel::GLOBAL_MODEL = undef; + } +} + +# all done! +exit(0); + + + + +# Display Help Menu +sub display_help +{ + printf "\nBioNetGen version %s\n", BNGversion(); + print "--------------------------------------------------/ HELP MENU /-----\n" + ." SYNOPSIS \n" + ." process MODEL: BNG2.pl [OPTION]... MODEL... \n" + ." start BNG console: BNG2.pl --console \n" + ." display help: BNG2.pl -h \n" + ." display version: BNG2.pl -v \n" + ." \n" + ." OPTIONS \n" + ." --log write log to file MODEL.log (default is STDOUT) \n" + ." --xml write XML output after processing MODEL \n" + ." --mfile write MATLAB M-file output after processing MODEL\n" + ." --sbml write SBML output after processing MODEL \n" + ." --check read MODEL, but do not execute actions \n" + ." --outdir PATH change default output path \n" + ." \n" + ." For more information, visit bionetgen.org \n" + ."--------------------------------------------------------------------\n"; +} + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/CHANGES.txt b/smoldyn-2.72-mac/bin/BioNetGen/CHANGES.txt new file mode 100644 index 000000000..c8acf2ebd --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/CHANGES.txt @@ -0,0 +1,438 @@ +CHANGES to BioNetGen +updated 22 June 2015 +https://github.com/RuleWorld/bionetgen/ + +== BioNetGen-2.2.6-stable == +'''''2015 June 22''''' + +==== New Language Conventions ==== +* Whitespace is no longer allowed in rule names. +* All labels and BNG objects (except for bonds and states) must begin with a letter or underscore character. +* Labels must now be followed by a colon (':') with no intervening whitespace. +** Example: RuleX: A(s~0) -> A(s~1) k +* Leading indices in the molecule types, observables, and energy patterns blocks have been deprecated. +** '''Note''': These are not yet formally deprecated for the parameters, species, and functions blocks because they exist within BNG-generated NET files, which can be read in using readFile. Deprecating them completely will thus require changing the format of NET files. +* Unnamed rules are now given automatic names beginning with "_R" followed by a digit (e.g., "_R1", "_R2", etc.). +* Reverse rules are now named by prepending "_reverse_" to the forward rule name. + +===== Actions & Arguments ===== +* Added a new argument, par_scan_vals, to the parameter_scan action to allow parameter scans over unevenly spaced intervals. +** Example: parameter_scan({method=>"ode", t_end=>20, parameter=>"k1", par_scan_vals=>[1,5,20]}) +** NOTE: If par_min, par_max, and n_scan_pts +are all defined, they will take precedence over par_scan_vals if it is defined. + +==== Minor Changes ==== +* Both the BioNetGen version and codename (e.g., "2.2.6-stable") are now included in the headers of files written with writeBNGL (e.g., NET files). +* validate_examples.pl now ignores trailing comments in file comparisons. +* Windows executables now contain the bitness of the architecture in their names +(e.g., run_network_MSWin32-64bit.exe). +* The run_network and sbmlTranslator executables no longer contain the architecture they are built for within the file name definition. + +==== Bug Fixes ==== +* An error is now thrown if an unrecognized block name is encountered. +* An error is now thrown if duplicate rule names are detected. +* Fixes a case where synthesis rules in cBNGL would fail if the product used the compartment prefix notation. + +== BioNetGen-2.2.6-testing == +'''''2015 March 3''''' + +==== New Features ==== + +===== SBML-to-BNGL Translator ===== +* The SBML-to-BNGL translator can perform both a flat (one-to-one) translation +of an SBML model in terms of unstructured species and an "atomized" translation +that recovers the implicit molecular structure (binding sites and states) of the +species within the model. The translator can be accessed in the following three ways: +# Using the readFile() BioNetGen action: The 'atomize' argument specifies whether a +flat or atomized translation is to be performed (default is flat, i.e., +atomize). The translated model is written to [sbml_filename].bngl, +which is then read and loaded into memory. This allows additional actions [e.g., simulate(), +parameter_scan()] to be performed on the model if desired. See the +[[BioNetGen_Actions_and_Arguments | BioNetGen Actions & Arguments Guide]] for a comprehensive +listing of all actions and arguments, including readFile(). +# Running the [BNGPATH]/bin/sbmlTranslator executable directly: +This provides the functionality described above along with additional customization flags. +Run ./sbmlTranslator --help> for a complete list of options with descriptions. +# As a standalone web application at [http://ratomizer.appspot.com/translate http://ratomizer.appspot.com/translate]. + +For further information, see the SBML-to-BNGL documentation. + +===== Visualization Tools ===== +* Visualization tools can be accessed by calling the visualize() action in a BNGL model file +or running the visualize.pl script included in +[BNGPATH]/Perl2/Visualization. The output is generated in Graph Modeling +Language (GML) format, which can be processed by graph editors such as yEd +([http://www.yworks.com/yed www.yworks.com/yed]) and Cytoscape +([http://www.cytoscape.org www.cytoscape.org]). Currently supported visualizations are: +** Model visualization as a contact map: >visualize({type=>"contactmap"}) +** Model visualization as a regulatory graph: visualize({type=>"regulatory"}) +** Rule visualization as a Petri net: visualize({type=>"ruleviz_pattern"}) +** Rule visualization using graph operations: visualize({type=>"ruleviz_operation"}) + +For further information, call visualize({help=>1}) or run ./visualize.pl --help. + +===== Actions & Arguments ===== +* Added a 'reset_conc' argument to parameter_scan() that suppresses the call to resetConcentrations() +if set to 0 (default value is 1). This allows simulations in the scan to be started from the end point +of the previous simulation (used in bifurcate(); see below). +* Added a new bifurcate() action that takes the same arguments as parameter_scan() (except 'reset_conc'). +The method automatically runs two scans, one from 'par_min' to 'par_max' and the other in the reverse +direction. Each simulation in the scans starts from the end point of the previous simulation by passing +reset_conc=>0 to parameter_scan(). Output files are then generated for each observable +containing the parameter values vs. final observable values for both forward and reverse directions. +* Modified readFile() to allow specific model blocks to be read using the 'blocks' argument. +** Example: readFile({file=>"mymodel.bngl",blocks=>["parameters","seed species"]}) +* Added support for method=>"nf" in simulate(). This allows NFsim to be used in +parameter_scan() and bifurcate() as well. +* Added support for compartments in writeSBML() and upgraded the supported version of SBML to Level 2 Version 3. + +==== Minor Changes ==== +* Upgraded muParser ([http://muparser.beltoforion.de http://muparser.beltoforion.de]) to version 2.2.4. +* Modified parameter_scan() to set get_final_state=>0 if reset_conc=>1 +(the default). This prevents BNG from unnecessarily reading in the final species populations at the end of +NFsim simulations if they are going to be reset anyway. This is important as the read step can be extremely +expensive for models with high degrees of symmetry. +* Modified setConcentration() to retain parameter names in expressions (rather than evaluating to a number). +This allows setConcentration() to be used with parameter_scan(). However, observables and functions are +still evaluated to numbers. +* Modified NET file output to list all rules that generate a given reaction in the comment following each +line of the reactions block. This is useful when a reaction is generated by multiple +different rules. Often this is unintentional and can be problematic since BNG multiplies the rate constant +by the number of duplicates generated. Listing all rules that generate a reaction can help identify and +debug situations like this. +* Added a default PLA configuration for simulate(method=>"pla"). If the 'pla_config' +argument is not defined, the configuration is set to fEuler|pre-neg:sb|eps=0.03, i.e., +a standard tau-leaping method (1st order) with species-based preleap tau calculations, negative-population +postleap checking, and error control parameter 'eps' of 0.03. +* Modified validate_examples.pl to only report a stochastic validation failure if the +validation fails twice in a row. +* Added functionality to readFile() to convert forward slashes (/) to back slashes (\), and vice versa, +in '''''relative''''' paths, depending on the OS. This improves cross-platform portability and makes it +easier to share models. + +==== Bug Fixes ==== +* An error is now thrown if zero-order synthesis products do not have compartments. +* BNG will no longer switch to "compartmental" mode if the compartments block is empty. +* Expressions for compartment volumes are now correctly evaluated when generating a BNG-XML file. +* Fixed an inconsistency where forward referencing of parameters/observables was allowed for functions +defined in the functions block but not in the reaction rules block. +* Fixed a bug where in rare cases a function defined in the reaction rules block would +be typed as a 'ConstantExpression'. This would cause simulation to fail since it would be placed in the +parameters block of the generated NET file. +* Fixed a bug in the handling of 'max_stoich' constraints. In versions 2.2.3, 2.2.4, and 2.2.5, the +constraints were sometimes ignored during network generation and complexes larger than the maximum +specified could be constructed. Also added code to check that molecule names passed in the argument are +valid. This is useful since users often specify patterns, such as 'A()', rather than the actual molecule +name 'A'. Without an error message this can cause confusion. +* Fixed a bug where BNG was not passing to NFsim the random seed that it was generating when the 'seed' +argument was not explicitly set by the user. This made it difficult to debug problems in NFsim since it +was not outputting a random seed in the error messages. + +== BioNetGen-2.2.5-stable == +'''''2013 July 30''''' + +==== New Features ==== + +===== BioNetGen-to-MCell Converter ===== +The converter creates spatial MCell models from BioNetGen. It is called +by adding "writeMDL()" to the actions of a BioNetGen +model file. It also requires a geometry input file externally created using +CellBlender, an addon to the Blender software for creating MCell geometries. +Execution of a BioNetGen model integrates the reaction network and geometry +information and creates a MCell model file (.mdl). Alternatively, +"writeMDL()" enables direct execution and import of BioNetGen models from +CellBlender. The imported BioNetGen model can be integrated with geometries +created in CellBlender and exported from CellBlender as MCell model files. + +===== AutoHPP ===== +AutoHPP automates the construction and simulation of Hybrid Particle/Population +systems. AutoHPP profiles species populations during a test simulation, +identifies species with average population graater than a threshold, and then +constructs and simulates an HPP system where the identified species are treated +as lumped populations. Auto HPP is implemented in the "auto_hpp.pl" script +found in the "Perl2" subfolder (requires NFsim). + +==== Minor changes ==== +* If "BNG2.pl" is called without a model argument, the help menu is printed to +STDOUT. (In prior releases, BNG2.pl exited silently.) +* When parsing a global function ratelaw, BNG will not create a reference to +the function in the parameter table unless the function call is part of an +inline math expression. (Note that use of inline expressions within ratelaws is +advised against, since this is not supported by NFsim.) +* Modified the behavior of the 'prefix' argument. Previously, +the argument was assumed to be an absolute path. Now, it is checked using +File::Spec->file_name_is_absolute() to determine whether or +not it is an absolute path. If it is not an absolute path, then the output +directory remains the current working directory and only the model name is +modified. + +==== Bug Fixes ==== +* Fixed bug in Network3 code that caused an error if an "if()" function was used +in the parameters block. This situation arises when a local +function is defined that includes an "if()" function. Thus, logical local functions +are now supported for network simulations. +* Fixed bug that caused simulations of HPP models containing global functions +to fail after loading from file. The problem was fixed by tracking global +functions directly rather than creating a reference in the parameter table. +* Fixed "--check" command line option (i.e., parse model, but do not execute +actions). + +== BioNetGen-2.2.4-stable == +'''''2013 May 16''''' + +==== Errata ==== +'''''2013 July 30''''' A bug was discovered in the handling of max_stoich +constraints. In some cases, the constraints will be ignored during network +generation, and complexes larger than the maximum specified may be constructed. +(Fixed in 2.2.6) + +'''''2013 July 24''''' The "--check" command line switch is broken in this +version. BNG will parse the model and execute actions regardless of the switch. + +'''''2013 July 22''''' HPP models with global functions fail to simulate in +NFsim after loading from file. The problem can be circumvented by simulating +the HPP model immediately after construction by passing the "execute=>1" +argument to "generate_hybrid_model()". + +==== New Features ==== + +===== Modular model source files ===== +BNG now supports multiple and recursive calls of the readFile() action. This +allows modular assembly of BNGL models from multiple source files. For example, +the model definitions can be stored in one file and parameter values in +a second file. + +==== Changes to BNG action commands ==== +* Complex bookkeeping option, "complex", is now enabled by default in the +simulate_nf() action, i.e. "complex=>1". +* Default value for option 'get_final_state' for simulate_nf() action has been +changed to TRUE. Consequently, the final state of a NF simulation will be +loaded into the BNG by default. However, to avoid the ''slow'' process of +canonically labeling massive complexes, any species composed of more than +20 molecules will be labeled using a quasi-canonical method. If this is still +too slow, set the option to FALSE (0). + +==== New Example and Validation Models ==== +* Added catalysis.bngl to Models2 directory. This model demonstrates +the implementation of energy consuming reactions in energy BNGL. + +==== Bug Fixes ==== +* Fixed minor bug that caused unnecessary retention of temporary labels in HPP +rules. This bug did not cause errors per se, but did result in a lot of +unnecessary warning messages. +* Fixed minor bug in HNauty labeling method that led to failure for species +graphs with bond wildcards. Note that this bug only affected pattern labels +(used in HPP) and not proper species. + +==== Code refactoring ==== +* Command line argument parsing in BNG2.pl is now handled by the core +module GetOpts::Long. This change should result in more robust parsing and +reduced maintaince in the future. + +== BioNetGen-2.2.4-testing == +'''''2013 March 31''''' + +==== Errata ==== +'''''2013 July 30''''' A bug was discovered in the handling of max_stoich +constraints. In some cases, the constraints will be ignored during network +generation, and complexes larger than the maximum specified may be constructed. +(Fixed in 2.2.6) + +'''''2013 April 10''''' The original release notes for 2.2.4-testing stated that +the simulate_nf() action enabled complex bookkeeping by default. However, the +implementation of this change was flawed! 2.2.4-testing still defaults to +complex bookkeeping disabled. To enable complex bookkeeping, add the option +"complex=>1". This will be corrected in the next release. + +'''''2013 April 10''''' The original release notes for 2.2.4-testing stated that +the time() function is available for use in any math expression. This is +incorrect. The time() function is only available in math expressions defined +in the functions block of BNGL model. + +==== Hardware and Operating System Support ==== + +===== Mac OS/X run_network executable is now compiled for x86_64 ===== +The run_network Mac executable distributed with BioNetGen was previously +compiled for i686 architecture (32-bit). In this and future distributions, +Mac OS/X executables will be compiled for x86_64 (64-bit). If a 32-bit +executable is required, browse to the "Network3" subdirectory and follow the +compilation instructions. + +==== New Features ==== + +===== Empty species symbol "0" supported for compartmental BNGL ===== +We introduced the new symbol "0" in 2.2.3 for representing an empty +pattern or species. This is useful anywhere BNG expects a pattern or +species but the modeler wants the empty set. For example, "0" may be +used on the LHS of a reaction rule for zero-order synthesis, or +the RHS for degradation rules. This feature is now supported in +compartmental BNGL + +'''''NOTE:''''' compartmental BNGL adopts the convention that zero order +synthesis rate constants are given as intensive units (conc/time or +counts/vol/time). Hence, the total rate of synthesis depends on the rate +constant AND the volume of the compartment. + +===== Energy BNGL (testing) ===== +Energy modeling is a new approach to rule-based modeling where +kinetics are derived from changes in free-energy and activation barriers. +This approach was pioneered by J. Ollivier, et al. (PLoS Comp. Bio. 2010) +and generalized by Vincent Danos. Energy modeling has a number of advantages, +including: detailed balance is guaranteed, reaction rules are simplified, +and allostery/cooperativity easily implemented. A simple example of energy +modeling, 'energy_example1.bngl' was added to the Models2 directory. Keep an +eye out for more documentation and examples of energy modeling in BNG. + +===== Time-dependent functions (testing) ===== +Implemented a special function "time()" that refers to the current time +in a simulation. The time function may be used +in any mathematical expression. '''''CORRECTION:''''' ''The time() function is +only recognized in math expressions defined in the functions block.'' This is +useful for ratelaws or events that depend on time. Time is recognized by +run_network but not (presently) by NFsim. + +'''''CAUTION:''''' Discontinuities in ratelaws may cause problems for +ODE integrators. If a timed event causes a discrete change +in a ratelaw, it is best to stop and restart the simulator. + +'''''CAUTION:''''' Time-dependent rates in SSA simulations may introduce +substantial error if the relative rate change is fast in time. Advanced +methods exist for managing time-dependent rates accurately; however, +these methods are not currently implemented in run_network. + +===== Molecule-scoped local functions ===== +Added support for local functions evaluated on the scope of a tagged +molecule. This feature was already supported by NFsim, but is now +available for network generation and network simulation. See the NFsim +manual (chapter 7) for examples of molecule-scoped local functions. + +==== Improvements to Existing Features ==== + +===== On-the-fly network generation is fixed ===== +Run_network supports on-the-fly network generation again. However, the +implementation is not very efficient. NFsim is recommended for +applications with large networks. + +===== Added support for functional rate laws in SBML export ===== +Fixed SBML export for functional rate laws. Global functions are now +output in the same way as parameter expressions. Local functions are NOT +output to SBML because they are evaluated down to a number by BNG during +network generation so they're unnecessary. Note that the "Group_" prefix +has been removed from the SBML IDs of observables so that they can be +easily referenced in function expressions. This is not a problem because +parameters and observables occupy the same namespace so there is no +possibility of conflicts. + +===== Better handling of mathematical expression in output ===== +BioNetGen now exports mathematical expressions by default, rather than +evaluating to a number. This preserves the original math when models or +networks are written to file. Support for mathematical expressions in the +parameters block was added to run_network. + +===== Upgrades to MATLAB export via writeMfile() ===== +* Improved error capture when calling MATLAB's ODE23s integrator. +* Support for "if" functions: "if(cond,val1,val2)" is translated +to "(cond~=0)*val1 + (cond==0)*val2". This isn't a perfect solution since it +requires that val1 and val2 both evaluate to finite numbers. Unfortunately, +MATLAB does not support the ternary conditional (a better solution). +* Eliminated redundancy of expression evaluation, resulting in better +run-time efficiency. + +==== Bug Notices ==== +* run_network fails to parse math expressions properly if a parameter name in +the expression begins with a number. We recommend that parameter names begin +with a letter character. Parameter names beginning with numbers will likely +be deprecated in a future release. + +==== Bug Fixes ==== +* Fixed bug where parameters beginning with "and" or "or" were confused +with the logical operations. The problem was traced to the muParser +library. Upgrading to muParser v2.2.3 solved this problem. +* Fixed bug where setConcentration (and potentially other actions) fail to +parse arguments that contain species definitions with compartmental syntax. +* Fixed bug in BNG math expression parser where unary operators were parsed +incorrectly in some circumstances. +* Fixed bug where run_network reported incorrect line number in error message. +* Fixed potential bug in isomorphic detection method, where BNG attempts to +access undefined nodes if graphs have unequal size. This is prevented by +checking the size of the graphs prior to comparison. +* Fixed bug that caused generate_network() action to return an error if no +seed species are defined. This fix permits network generation for models with +0-order synthesis but no seed species. +* Fixed bug where scan_var.pl generated invalid scripts if the BNGL model file +does not end with a new line. +* Fixed bug where functions comprised of more than 512 characters could not +be read. There is now no limit to the number of characters. + +==== Minor Syntax Changes ==== +* Deprecated use of fixed quantity flag "$" within reactant rules. +The fixed quantity flag should only be used in the seed species block. +* Use of "fake" species such as "NULL", "TRASH", or "SINK" as placeholders +in reaction rules with zero reactants and products is now deprecated. +We advise the use of the special symbol "0" instead. +* Labels are now permitted before definitions in all BNGL blocks. + +==== Changes to BNG action commands ==== +* Added 'continue' option to generate_network() action. If this option +is enabled, BNG will continue generating a network from the last +completed iteration. If disabled, BNG will start reset the network +and generate from scratch. The option is enabled by default, i.e.'continue=>1'. +* Complex bookkeeping option, 'complex', is now enabled by default in the +simulate_nf() action, i.e. 'complex=>1'. '''''CORRECTION:''''' ''The +implementation of this change was flawed. The 2.2.4-testing release still +defaults to complex bookkeeping disabled. To enable complex bookkeeping, add +the option complex=>1''. +* The 'exact' option for generate_hybrid_model() was renamed to 'safe'. This +avoids confusion over whether the standard method is exact. Indeed, both +methods are exact if population lumping is instantaneous. However, only +the 'safe' method is exact for finite lumping rates. The default is +'safe=>0'. The old 'exact' option will be supported up to (and including) the +next stable release. + +==== Error and Warning Message Changes ==== +* Useless {MatchOnce} attribute in species definitions are now detected and +reported. +* Improved detection of illegal dangling bonds and wildcards in reaction rules. +* Improved clarity of error messages for unrecognized BNG version strings +and missing ratelaw arguments. +* scan_var.pl utility reports an error is the BNGL model does not contain an +"end model" directive. +* run_network will now allow commented lines in the functions block of the +NET file. +* run_network no longer complains is there are no parameters in the model. + +==== New Example and Validation Models ==== +* Added gene_expr_func.bngl and localfunc.bngl to Models2 directory. +NOTE: these models were previous distributed as validation models. +* A simple example of energy modeling, 'energy_example1.bngl' was added to +the Models2 directory. +* Adding two new validation files: (1) isingspin_energy.bngl implements an +ising spin model on a 3x3 toroidal lattice using the energy approach, (2) +isingspin_localfcn.bngl implements the ising spin model (same topology) using +local functions. Both models test the SSA equillibrium distribution. Model 2 +also tests the NF equillibrium distribution. NOTE: the energy approach is +not supported in NFsim, hence this version won't scale to a larger lattice. + +==== Code refactoring ==== +* Enabled strict and warning pragmas in BNGModel.pm +* Migrated to muParser 2.2.3 (from v134) for parsing math expressions in +run_network. Implemented a static "If()" function in network.h that gets +called as "if()" in muParser [parser.DefineFun("if",If) in +network::read_functions_array()]. This should solve the problem of if() +being deprecated in the muparser_v2_2_3. Also modified run_network.cpp and +network.cpp to no longer replace "&&" with "and" and "||" with "or". +* Reformulated generate_network so that observables and energy patterns are +updated as species are generated, rather than after an iteration of +network generation completes. +* The Expression type "FUN" was renamed as "FunctionCall". The original type +name caused some confusion as to whether the expression was a function +definition or a function call. To clarify, the type was renamed FunctionCall. +The Function object holds the definition (RHS) for a function. For further +reference: the Param type Function associates a name to a Function object. +A function without an associated Param is anonymous (i.e. cannot be found in +the ParamList). + +== BioNetGen-2.2.3-testing == +See "Release Notes" at http://bionetgen.org for changes to older versions of +BioNetGen. + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/CREDITS.txt b/smoldyn-2.72-mac/bin/BioNetGen/CREDITS.txt new file mode 100644 index 000000000..a276e7e02 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/CREDITS.txt @@ -0,0 +1,88 @@ +The following people have contributed to BioNetGen code development: + +Michael L. Blinov + * Original author. + * Testing and development of new ideas. + * Developed interface to Virtual Cell. + +James R. Faeder + * Primary BioNetGen developer since version 1.0. + * Testing and development of new ideas. + * Code maintainer. + * Current project co-PI. + +William S. Hlavacek + * Driving force in the development. + * Testing and development of new ideas. + * Current project PI. + +Byron Goldstein + * Pioneered concept of signaling models based on multivalent interactions. + * Original project PI. + +Justin Hogg + * Compartmental BNGL (cBNGL). + * General maintenance. + +Leonard Harris + * Network3 development: global functions, accelerated stochastics (PLA) + +Ilya Korsunsky + * Initial deployment of global functions for Network3. + +John Sekar + * Visualization - rule visualization, regulatory graphs. + +Jose Juan Tapia + * BioNetGen grammars development and implementation + * SBML2BNGL developer + +Adam Smith + * RuleBender developer + +Michael Sneddon + * Author and maintainer of NFsim. + * Contributor to BNGXML and maintainer of BNG-NFsim interface. + +Thierry Emonet + * NFsim PI + +Jeremy Kozdon + * Code for use of sparse Jacobian in CVODE calls, which greatly accelerates +ODE integration for large networks (sparse=>1 option). + +Nathan Lemons + * HNauty code for canonical labeling of hierarchical graphs, which is (optionally) used +in network generation,. + +Matthew Fricke + * Primary author of RuleBuilder. + +Leigh Fanning + * Contributor to RuleBuilder development. + * Developed RuleBuilder help system. + +Robert Seletsky + * Testing of BioNetGen and RuleBuilder. + +Sarah Faeder + * Contributor of PhiBPlot. + * Testing and bug fixes for RuleBuilder. + +Nikolay Borisov + * Primary developer of Macro module. + * Testing of BioNetGen. + +Mikhail Kravchenko + * Implementation of macro code. + * Streamlining of BioNetGen interface. + +Alexander S. Chistopolsky + * Developer of macro algorithm + +Marc Birtwistle + * Contributor of parameter sensitivity code. + +Dipak Barua + * BNGL to MDL converter. + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/LICENSE.txt b/smoldyn-2.72-mac/bin/BioNetGen/LICENSE.txt new file mode 100644 index 000000000..94a9ed024 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/LICENSE.txt @@ -0,0 +1,674 @@ + GNU GENERAL PUBLIC LICENSE + Version 3, 29 June 2007 + + Copyright (C) 2007 Free Software Foundation, Inc. + Everyone is permitted to copy and distribute verbatim copies + of this license document, but changing it is not allowed. + + Preamble + + The GNU General Public License is a free, copyleft license for +software and other kinds of works. + + The licenses for most software and other practical works are designed +to take away your freedom to share and change the works. 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If not, see . + +Also add information on how to contact you by electronic and paper mail. + + If the program does terminal interaction, make it output a short +notice like this when it starts in an interactive mode: + + Copyright (C) + This program comes with ABSOLUTELY NO WARRANTY; for details type `show w'. + This is free software, and you are welcome to redistribute it + under certain conditions; type `show c' for details. + +The hypothetical commands `show w' and `show c' should show the appropriate +parts of the General Public License. Of course, your program's commands +might be different; for a GUI interface, you would use an "about box". + + You should also get your employer (if you work as a programmer) or school, +if any, to sign a "copyright disclaimer" for the program, if necessary. +For more information on this, and how to apply and follow the GNU GPL, see +. + + The GNU General Public License does not permit incorporating your program +into proprietary programs. If your program is a subroutine library, you +may consider it more useful to permit linking proprietary applications with +the library. If this is what you want to do, use the GNU Lesser General +Public License instead of this License. But first, please read +. diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/MakeBin.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/MakeBin.pl new file mode 100755 index 000000000..4f3c1d449 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/MakeBin.pl @@ -0,0 +1,66 @@ +#!/usr/bin/perl + +$bindir="../PerlBin"; + +@scripts= qw( +BNG2.pl +); + +@modules= qw( +BNGModel.pm +BNGUtils.pm +Component.pm +ComponentType.pm +Map.pm +Molecule.pm +MoleculeType.pm +MoleculeTypesList.pm +Observable.pm +Param.pm +ParamList.pm +RateLaw.pm +Rxn.pm +RxnList.pm +RxnRule.pm +Species.pm +SpeciesGraph.pm +SpeciesList.pm +); + +#print join(" ", @modules),"\n"; +print "Compiling modules.\n"; +$n_compiled=0; +for my $module (@modules){ + $modfile= "${bindir}/$module"; + if (!-e $modfile || (-M $module < -M $modfile)){ + print "Compiling module $module\n"; + # Makes byte compiled version of each module + print `perlcc -B -o ${bindir}/$module $module`; + ++$n_compiled; + } else { + print "Module $module up to date\n"; + } +} +if (!$n_compiled){ + print "All modules up to date.\n"; +} + +print "Compiling scripts.\n"; +$n_compiled=0; +for my $script (@scripts){ + $sfile= "${bindir}/$script"; + $sfile=~ s/[.]pl$//; + if (!-e $sfile || (-M $script < -M $sfile)){ + print "Compiling script $script\n"; + # Makes byte compiled version of each module + print `perlcc -B -o ${bindir}/$sfile $script`; + ++$n_compiled; + } else { + print "Script $script up to date\n"; + } +} +if (!$n_compiled){ + print "All scripts up to date.\n"; +} + + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/bnglstat.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/bnglstat.pl new file mode 100755 index 000000000..fcf76ce36 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/bnglstat.pl @@ -0,0 +1,12 @@ +#!/usr/bin/perl + +use FindBin; +use lib $FindBin::Bin; +use BNGModel; +use BNGUtils; + +while (@ARGV){ + my $file= shift(@ARGV); + my $model= BNGModel->new(); + if ($err=$model->readFile($file,{no_exec=>1})){exit_error($err);} +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/count_blocks.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/count_blocks.pl new file mode 100755 index 000000000..09f36a00e --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/count_blocks.pl @@ -0,0 +1,26 @@ +#!/usr/bin/perl + +for $file (@ARGV){ + open(FILE,$file) || die "Couldn't open $file: $!\n"; + print "$file:\n"; + while(){ + if (/^s*begin\s+(\S.*)$/){ + $bname= $1; + $bname=~ s/\s*$//; + $nentry=0; + while(){ + if (/^\s*end\s+(\S.*)$/){ + my $ename= $1; + $ename=~ s/\s*$//; + if ($bname ne $ename){ + die "end $ename not compatible with $bname\n"; + } + last; + } + ++$nentry; + } + printf "%7d %s\n", $nentry, $bname; + } + } + close(FILE); +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/count_lines.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/count_lines.pl new file mode 100755 index 000000000..c1dc50dd9 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/count_lines.pl @@ -0,0 +1,51 @@ +#!/usr/bin/perl + +$source=<<"EOF"; +BNGAgent.pm +BNGMessages.pm +BNGModel.pm +BNGOptions.pm +BNGUtils.pm +Compartment.pm +CompartmentList.pm +Component.pm +ComponentType.pm +Expression.pm +HNauty.pm +MacroBNGModel.pm +Map.pm +Molecule.pm +MoleculeType.pm +MoleculeTypesList.pm +Observable.pm +Param.pm +ParamList.pm +RateLaw.pm +Rxn.pm +RxnList.pm +RxnRule.pm +Species.pm +SpeciesGraph.pm +SpeciesList.pm +EOF + +# count lines of source code by the number of ;'s + +if (@ARGV){ + @files=@ARGV; +} else { + @files= split(' ',$source); +} +my $n_lines_tot=0; +for my $file (@files){ + my $n_lines=0; + open(IN,$file) || die "Couldn't open $file:$?\n"; + while(){ + if (/;\s*$/){ + ++$n_lines; + } + } + print "$file:$n_lines\n"; + $n_lines_tot+= $n_lines; +} +print "TOTAL:$n_lines_tot\n"; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/countdown.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/countdown.pl new file mode 100755 index 000000000..37e448520 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/countdown.pl @@ -0,0 +1,6 @@ +#!/usr/bin/perl + +# doesn't work +for $i (10..1){ + print "$i\n"; +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/diff_cdat.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/diff_cdat.pl new file mode 100755 index 000000000..d755933a5 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/diff_cdat.pl @@ -0,0 +1,120 @@ +#!/usr/bin/perl + +# Program verify.pl compares two time course files. For the +# purpose of computing the norm error, the second file is the reference. +# +# Usage verify.pl datafile1 [datafile2] +# +# If no second filename is given, the script will automatically look in the +# database of results in the $BioNetGenRoot/VERIFY directory. +# +# Outputs: +# NORMERR: The computed norm error is printed +# Either SUCCESSFUL BUILD or PROBLEM WITH BUILD depending upon magnitude of +# norm error. The configuration variable $BUILD_ERR_THRESH can be set in +# bngrc or the local .bngrc file. +# +# Thanks to Robert Seletsky, the original author of this script, and Stan +# Steinberg, who suggested using the norm error +# err= |m2-m1|/|m2| +# = sqrt( sum_{ij}((m2_{ij} - m1_{ij})**2)/ sum_{ij}(m2_{ij})**2), +# where m1 and m2 are the arrays containing the time course data at i time +# points for j variables. + + +$BUILD_ERR_THRESH= 1e-7; +$COLUMN_OFFSET=0; + +# Read command line arguments +while ($ARGV[0] =~ /^-/){ + $_ = shift; + if (/^-offset$/){ + $COLUMN_OFFSET= shift; + } + else{ + exit_error("Unrecognized command line option $_"); + } +} + +if (($#ARGV!= 1)) { + die "Usage: $0 filename filename2\n"; +} +$rfilename = shift; +$rfilename2= shift; + +#print "Comparing $rfilename $rfilename2\n"; + +open (RFILE, $rfilename) or die "Can't open $rfilename: $!\n"; +$i=0; +@data=(); +@times=(); +while (){ + s/\#.*$//; # remove comments + next unless /\S+/; + ($time, @dat)= split(' '); + push @times, $time; + foreach $j (0..$#dat){ + $data[$i][$j]= $dat[$j]; + } + ++$i; +} +close(RFILE); + +open (RFILE, $rfilename2) or die "Can't open $rfilename2: $!\n"; +$i=0; +@data2=(); +@times2=(); +while (){ + s/\#.*$//; # remove comments + next unless /\S+/; + ($time, @dat)= split(' '); + push @times2, $time; + foreach $j (0..$#dat){ + $data2[$i][$j]= $dat[$j]; + } + ++$i; +} +close(RFILE); + +# Check that the time points in the two files are the same +if ($#times != $#times2){ + printf "Time points are incompatible\n"; + printf "%d time point(s)in $rfilename.\n", $#times+1; + printf "%d time point(s)in $rfilename2.\n", $#times2+1; + exit(1); +} +for $i (0..$#times){ + if ($times[$i]!= $times2[$i]){ + printf "Time points are incompatible\n"; + exit(1); + } +} + +# Compute normerr +$sresult= &normerr(\@data, \@data2); +print "$sresult\n"; +exit(0); + + +# Compute norm error between two data sets stored in two rectangular arrays m1 +# and m2 of the same dimension (not checked) +sub normerr { + my $m1= shift; + my $m2= shift; + + my $del2=0; + my $ref2=0; + + my $ilast= $#$m1; + my $jlast= $#{$$m1[0]}; + for my $i (0..$ilast){ + for my $j (0..$jlast){ + my $j2= $j+$COLUMN_OFFSET; +# print $$m2[$i][$j]," ", $$m1[$i][$j],"\n"; +# printf "$j $j2 %.2e %.2e\n", $$m1[$i][$j], $$m2[$i][$j2]; + $del2+= ($$m2[$i][$j2] - $$m1[$i][$j])**2; + $ref2+= ($$m2[$i][$j2])**2; + } + } + return (sqrt($del2/$ref2)); +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/express.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/express.pl new file mode 100755 index 000000000..fa63542bf --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/express.pl @@ -0,0 +1,164 @@ +#!/usr/bin/perl + +use Data::Dumper; + +$express= { + type=>'AND', +# type=>'OR', +# arg1=>{type=>'REF', arg1=>'a'}, + arg1=>{type=>'NOT', arg1=>{type=>'REF', arg1=>'a'}}, + arg2=>{type=>'REF', arg1=>'b'} + }; + +$list= ['a','b', 'ab','abc', 'ac', 'c','bc']; + +#print Dumper($express); +#print Dumper($list); + +# WARNING: NOT doesn't work properly unless it's surrounded by parenthesis + +#$string= "a AND (NOT c) AND b"; +#$string= "NOT (a AND b AND c)"; +#$string= "(a AND (NOT b)) OR (b AND (NOT a))"; +#$string= "(a OR b) AND (NOT (a AND b))"; +$string= "(a) AND (b)"; +$express= read_express(\$string); +print Dumper($express),"\n"; +print join(" ",@{eval_express($express, $list)}),"\n"; + +sub eval_express{ + my $express= shift; + my $list= shift; + + my $type= $express->{type}; + my $arg1= $express->{arg1}; + my $arg2= $express->{arg2}; + if ($type eq 'AND'){ + return(eval_express($arg2, eval_express($arg1,$list))); + } + elsif ($type eq 'OR'){ + my $list1= eval_express($arg1, $list); + my $list2= eval_express($arg2, $list); + return([@$list1,@$list2]); + } + elsif ($type eq 'XOR'){ + my $list1= eval_express($arg1, $list); + my $list2= eval_express($arg2, $list); + my %remove=(); + for my $item (@$list1){ + $remove{$item}=1; + } + my @lnew=(); + for my $item (@$list2){ + push @lnew, $item if (!($remove{$item})); + } + return([@lnew]); + } + elsif ($type eq 'NOT'){ + my $list1= eval_express($arg1, $list); + my %remove=(); + for my $item (@$list1){ + $remove{$item}=1; + } + my @lnew=(); + for my $item (@$list){ + push @lnew, $item if (!($remove{$item})); + } + return([@lnew]); + } + elsif ($type eq 'REF'){ + my @lnew= (); + for my $item (@$list){ + if ($item=~ /$arg1/){ + push @lnew, $item; + } + } + return([@lnew]); + } + else { + return(""); + } +} + +{ + my $open=0; + + sub read_express { + my $string= shift; + my $express=""; + my $expect_arg1=0; + my $expect_arg2=0; + while ($$string ne ""){ + my $nh={}; + $$string=~ s/^\s+//; + if ($$string=~ s/^\(// ){ + ++$open; + $nh= read_express($string); + } + elsif ($$string=~ s/^AND\s+//){ + $nh->{type}= 'AND'; + die "Null first operand for AND" unless ($express ne ""); + $nh->{arg1}= $express; + $express= $nh; + $expect_arg2=1; + next; + } + elsif ($$string=~ s/^OR\s+//){ + $nh->{type}= 'OR'; + die "Null first operand for OR" unless ($express ne ""); + $nh->{arg1}= $express; + $express= $nh; + $expect_arg2=1; + next; + } + elsif ($$string=~ s/^XOR\s+//){ + die "XOR not yet implemented"; + $nh->{type}= 'XOR'; + die "Null first operand for XOR" unless ($express ne ""); + $nh->{arg1}= $express; + $express= $nh; + $expect_arg2=1; + next; + } + elsif ($$string=~ s/^NOT\s+//){ + $nh->{type}= 'NOT'; + $express= $nh; + $expect_arg1=1; + next; + } + elsif ($$string=~ s/^([^\s\)]+)//){ + $nh->{type}='REF'; + $nh->{arg1}=$1; + } + elsif ($$string=~ s/^\)// ){ + --$open; + die "Unmatched end parenthesis" if ($open<0); + die "Empty parenthesis" if ($express eq ""); + return($express); + } + # print Dumper($nh),"\n"; + if ($express eq ""){ + $express= $nh; + } + elsif($expect_arg1){ + $express->{arg1}=$nh; + $expect_arg1=0; + } + elsif($expect_arg2){ + $express->{arg2}=$nh; + $expect_arg2=0; + } + else{ + die "Expression without operator"; + } + } + if ($expect_arg1){ + die "Missing unary operand"; + } + if ($expect_arg2){ + die "Missing binary operand"; + } + die "Missing end parenthesis" unless ($open==0); + return($express); + } +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/express_main.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/express_main.pl new file mode 100755 index 000000000..8faa2c793 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/express_main.pl @@ -0,0 +1,114 @@ +#!/usr/bin/perl + +use FindBin; +use lib $FindBin::Bin; +use Param; +use ParamList; +use Expression; + +$a1= Expression->new; +$a1->Type('NUM'); +$a1->Arglist([5]); + +$a2= Expression->new; +$a2->Type('NUM'); +$a2->Arglist([12]); + +#$a3= Expression->new; + +$expr= Expression->new; +$expr->Type('-'); +$expr->Arglist([($a1,$a2)]); + +printf "a1 evaluates to %s\n", $a1->evaluate(); +printf "a2 evaluates to %s\n", $a2->evaluate(); + +($val,$err) = $expr->evaluate(); +if ($err){ + die $err; +} +printf "expr evaluates to %s\n", $val; + +$string="45e-26"; +if (($number=getNumber(\$string)) ne ""){ + printf "Number is %g\n", $number; +} else { + printf "%s does not start with a valid number\n", $string; +} + +$plist= ParamList->new(); +$plist->set("a",5); +$plist->set("b",10); +$plist->set("c",-10); + +#$estring="1.01e-2*2-a/b+c^2"; +$estring="-a^2 + b"; +$estring_sav=$estring; +$expr= Expression->new(); +if ($err=$expr->readString(\$estring,$plist)){ + die $err; +} +printf "expr $estring_sav prints as %s\n", $expr->toString($plist); +($val,$err) = $expr->evaluate($plist); +if ($err){ + die $err; +} +printf "expr $estring_sav evaluates to %g\n", $val; + +printf "Before assignment, a=%d\n", $plist->evaluate("a"); +$estring="a=a+5"; +$err= ($expr=Expression->new())->readString(\$estring,$plist); +printf "After assignment, a=%d\n", $plist->evaluate("a"); + +$estring="x=(-a+5)/(c-10)"; +#$estring="x=5"; +$estring_sav=$estring; +$expr= Expression->new(); +if ($err=$expr->readString(\$estring,$plist)){ + die $err; +} +printf "expr $estring_sav prints as %s\n", $expr->toString($plist); +$val = $expr->evaluate($plist); +if ($expr->Err){ + die $expr->Err; +} +printf "expr $estring_sav evaluates to %g\n", $val; + +$estring="y=100^(d=1/2) g"; +$estring_sav=$estring; +$expr= Expression->new(); +if ($err=$expr->readString(\$estring,$plist,'\s')){ + die $err; +} +printf "expr $estring_sav prints as %s\n", $expr->toString($plist); +$val = $expr->evaluate($plist); +if ($expr->Err){ + die $expr->Err; +} +printf "expr $estring_sav evaluates to %g\n", $val; + +print $plist->writeBNGL(); +print $plist->toString(); + +#sub getNumber(){ +sub getNumber{ + my $string=shift; + my $number=""; + + # Decimal part + if ($$string=~ s/^([+-]?\d+[.]?\d*)//){ + $number=$1; + } + elsif ($$string=~ s/^([+-]?[.]\d+)//){ + $number=$1; + } else { + return(""); + } + + # Exponent part + if ($$string=~ s/^([DEFGdefg][+-]?\d+)//){ + $number.=$1; + } + return($number); +} + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/group_size.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/group_size.pl new file mode 100755 index 000000000..70a8c8886 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/group_size.pl @@ -0,0 +1,17 @@ +#!/usr/bin/perl +# Count number of species matching a group +my @gnames; +my %gsize; +while(<>){ + next unless (/^begin groups/); + while(<>){ + last if (/^end groups/); + (my $index, my $name, my $glist)= split(' '); + my @specs= split(',',$glist); + push @gnames, $name; + $gsize{$name}=scalar(@specs); + } +} +foreach $group (@gnames){ + printf "%s %d\n", $group, $gsize{$group}; +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/runBNG.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/runBNG.pl new file mode 100755 index 000000000..bc984b70f --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/runBNG.pl @@ -0,0 +1,135 @@ +#!/usr/bin/perl +# $Id: runBNG.pl,v 1.2 2007/10/20 04:18:21 faeder Exp $ + +use FindBin; +use lib $FindBin::Bin; +use BNGModel; +use SpeciesList; +use BNGUtils; +use strict; + +# Set to nonzero value to equilibrate model prior to introduction of one +# or more species. This is required for the fceri model because there is a +# constitutive (present without ligand) interaction between Lyn and FceRI. +my $t_equil=1000; +my $max_equil=100; +my @spec_equil=("Lig(l,l)"); + +# End point of production simulation and time point at which outputs will +# be reported. +my $t_end=600; +my $n_steps=1; +# Names of observables reported at integration end point +my @output_vars=("RecSykPS"); + +# Force regeneration of network prior to simulation +my $force_netgen=0; + +#------ END OF USER DEFINED PARAMETERS ------- + +my $model= BNGModel->new(); +my %params=(); +while ($ARGV[0] =~ /^-/){ + $_ = shift; + if (/^-g$/){ + $force_netgen=1; + } + else{ + exit_error("Unrecognized command line option $_"); + } +} + +# Get prefix and determine whether network has been generated +my $prefix= shift(@ARGV); + +# Dup original STDOUT +open my $oldout, ">&STDOUT" or die "Can't dup STDOUT: $!"; + +# Redirect STDOUT to logfile +open(STDOUT,">${prefix}_runBNG.log"); + +# turn off output buffering on STDOUT +(select(*STDOUT), $|=1)[0]; + +printf "BioNetGen version %s\n", BNGversion(); + +if (!$force_netgen && -r "$prefix.net"){ + # Read previously generate net file + my $file= "$prefix.net"; + $params{file}=$file; + if (my $err=$model->readFile(\%params)){exit_error($err);} +} elsif (-r "$prefix.bngl") { + # Read BNGL file and generate network + my $file= "$prefix.bngl"; + $params{file}=$file; + if (my $err=$model->readFile(\%params)){exit_error($err);} + if (my $err=$model->generate_network({overwrite=>1})){exit_error($err);} +} else { + exit_error("No BNGL or NET file could be found with prefix $prefix."); +} + +# Hash indices of observables +my %obs_ind=(); +my $oind=0; +for my $obs (@{$model->Observables}){ + $obs_ind{$obs->Name}= $oind++; +} + +# Set parameters to value of arguments +my $iparam=0; +for my $pvalue (@ARGV){ + if (my $err=$model->ParamList->setIndex($iparam,$pvalue)){exit_error($err);} + ++$iparam; +} + +# Perform equilibration +if ($t_equil>0){ + # Set equilibration variables to zero + my %val_equil=(); + my $oldval; + for my $spec (@spec_equil){ + # determine whether variable is species or concentration + (my $err, my $oldval)= $model->setConcentration($spec,0); + $err && exit_error($err); + $val_equil{$spec}= $oldval; + } + my $suff="runBNG_equil"; + if (my $err=$model->simulate_ode({suffix=>$suff,t_end=>$t_equil,n_steps=>$max_equil,steady_state=>1,sparse=>1})){exit_error($err);} + # Reset equilibration variables + for my $spec (@spec_equil){ + (my $err, my $oldval)= $model->setConcentration($spec,$val_equil{$spec}); + $err && exit_error($err); + } +} + +# Run simulation +my $suff="runBNG_run"; +if (my $err=$model->simulate_ode({suffix=>$suff,t_end=>$t_end,n_steps=>$n_steps})){exit_error($err);} + +# Report results +my $gdatfile= $prefix."_".$suff.".gdat"; +my @output=(); +if (-r "$gdatfile"){ + print "Updating observable concentrations from $gdatfile\n"; + open(GDAT, "$gdatfile"); + my $last=""; + while(){ + $last=$_; + } + close(GDAT); + (my $time, my @gconc)= split(' ', $last); + for my $oname (@output_vars){ +# push @output, "$oname:".$gconc[$obs_ind{$oname}]; + push @output, $gconc[$obs_ind{$oname}]; + } +}else { + exit_error("Could not find $gdatfile"); +} + +printf "CPU TIME: total %.1f s.\n", cpu_time(0); + +open STDOUT, ">&", $oldout or die "Can't dup \$oldout: $!"; +# Print results to real STDOUT (to be read by Matlab) +print join(" ",@output),"\n"; + + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test.pl new file mode 100755 index 000000000..0dccc7346 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test.pl @@ -0,0 +1,21 @@ +#!/usr/bin/perl +# $Id: BNG2.pl,v 1.5 2005/11/08 16:41:35 faeder Exp $ + +use FindBin; +use lib $FindBin::Bin; +use BNGModel; +use SpeciesList; +use BNGUtils; +use strict; + +# turn off output buffering on STDOUT +#(select(*STDOUT), $|=1)[0]; + +#printf "BioNetGen version %s\n", BNGversion(); + +#$model= BNGModel->new(); +my ($a, $b, $c); + +my $s= \"111"; + +print $$s,"\n"; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_compartment.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_compartment.pl new file mode 100755 index 000000000..a5e4c9985 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_compartment.pl @@ -0,0 +1,56 @@ +#!/usr/bin/perl + +use FindBin; +use lib $FindBin::Bin; +use Compartment; +use CompartmentList; + +my $clist= CompartmentList->new; +my $plist= ParamList->new; +$clist->setDefault(); +# Check valid compartment setup/listing +print $clist->toString(); + +# Test adjacency function +for my $comp1 (@{$clist->Array}){ + for my $comp2 (@{$clist->Array}){ + if ($comp1->adjacent($comp2)){ + printf "%s adjacent to %s\n", $comp1->Name, $comp2->Name; + } + } +} + + +# Check setting of compartment volume +my $x="100"; +if ($err=$clist->lookup("PM")->setVolume($x,$plist)){ + die $err; +} +print "After setting PM volume to $x\n"; +print $clist->setVolumeStrings(); + +# Test connected function + +if (!($clist->lookup("EC")->connected($clist->lookup("NM"), $clist->lookup("NU")))){ + print "Connected PASSED test 1\n"; +} else { + print "Connected FAILED test 1\n"; +} + +if (($clist->lookup("EC")->connected($clist->lookup("CP"), $clist->lookup("PM")))){ + print "Connected PASSED test 2\n"; +} else { + print "Connected FAILED test 2\n"; +} + +if (($clist->lookup("EC")->connected($clist->lookup("CP")))){ + print "Connected FAILED test 3\n"; +} else { + print "Connected PASSED test 3\n"; +} + +if (($clist->lookup("EC")->connected($clist->lookup("CP"), $clist->lookup("PM"), $clist->lookup("NM")))){ + print "Connected PASSED test 4\n"; +} else { + print "Connected FAILED test 4\n"; +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_molorder.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_molorder.pl new file mode 100755 index 000000000..d5d012136 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_molorder.pl @@ -0,0 +1,20 @@ +#!/usr/bin/perl + + +$perm= [3,1,2]; +@molecules=("a","b","c"); +print "before sort: ",join(" ",@molecules),"\n"; + +# Reorder Molecules according to canonical order +my @mol_perm=(); + +#$imol=0; +#for $mol (@molecules){ +# push @mol_perm, [$$perm[$imol],$mol]; +# ++$imol; +#} +@mol_perm= map {[$perm->[$_],$molecules[$_]]} (0..$#molecules); +@mol_perm= sort {$a->[0]<=>$b->[0]} @mol_perm; +@molecules= map {$_->[1]} @mol_perm; +print " after sort: ",join(" ",@molecules),"\n"; + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_redirect.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_redirect.pl new file mode 100755 index 000000000..a8dfe1948 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_redirect.pl @@ -0,0 +1,19 @@ +#!/usr/bin/perl + +open my $oldout, ">&STDOUT" or die "Can't dup STDOUT: $!"; +open OLDERR, ">&", \*STDERR or die "Can't dup STDERR: $!"; + +open STDOUT, '>', "$0.out" or die "Can't redirect STDOUT: $!"; +open STDERR, ">&STDOUT" or die "Can't dup STDOUT: $!"; + +select STDERR; $| = 1; # make unbuffered +select STDOUT; $| = 1; # make unbuffered + +print STDOUT "stdout 1\n"; # this works for +print STDERR "stderr 1\n"; # subprocesses too + +open STDOUT, ">&", $oldout or die "Can't dup \$oldout: $!"; +open STDERR, ">&OLDERR" or die "Can't dup OLDERR: $!"; + +print STDOUT "stdout 2\n"; +print STDERR "stderr 2\n"; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_sub.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_sub.pl new file mode 100755 index 000000000..0a8388a89 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Aux2/test_sub.pl @@ -0,0 +1,13 @@ +#!/usr/bin/perl + +use FindBin; +use lib $FindBin::Bin; +use SpeciesGraph; + +while(<>){ + next unless /S+/; + my $sg= SpeciesGraph->new; + chomp; + $err=$sg->readString(\$_); + if ($err){die($err);} +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGAction.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGAction.pm new file mode 100644 index 000000000..445c69bb3 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGAction.pm @@ -0,0 +1,1930 @@ +package BNGModel; +# BNGAction is part of the BNGModel package. This file contains Action commands +# including: simulate, simulate_nf, simulate_pla, generate_hybrid_model, ... + +# +# pragmas +use strict; +use warnings; + +### +### +### + + + +sub simulate_ode +{ + my $model = shift @_; + my $params = (@_) ? shift @_ : {}; + + $params->{method} = 'cvode'; + my $err = $model->simulate( $params ); + return $err; +} + + +sub simulate_ssa +{ + my $model = shift @_; + my $params = (@_) ? shift @_ : {}; + + $params->{method} = 'ssa'; + my $err = $model->simulate( $params ); + return $err; +} + + +sub simulate_pla +{ + my $model = shift @_; + my $params = (@_) ? shift @_ : {}; + + $params->{method} = 'pla'; + my $err = $model->simulate( $params ); + return $err; +} + + + +### +### +### + + +# all purpose simulation method (supports NFsim by calling 'simulate_nf' if method = "nf") +sub simulate +{ + use IPC::Open3; + use IO::Select; + + my $model = shift @_; + my $params = (@_) ? shift @_ : {}; + my $err; + + my $METHODS = + { + cvode => { binary=>'run_network', type=>'Network', input=>'net', + options=>{ atol=>1, rtol=>1, sparse=>1, steady_state=>1 } }, + ssa => { binary=>'run_network', type=>'Network', input=>'net', + options=>{ seed=>1 } }, + pla => { binary=>'run_network', type=>'Network', input=>'net', + options=>{ seed=>1 } }, + nf => { binary=>'NFsim', type=>'NetworkFree', input=>'xml', + options=>{ seed=>1 } } + }; + + return '' if $BNGModel::NO_EXEC; + + # Read simulation arguments from file + my @sample_times; + my $argfile = defined $params->{argfile} ? $params->{argfile} : undef; + if ($argfile) + { + print "Reading simulation arguments from $argfile.\n"; + open(ARGS, "<", $argfile) or return "Could not open argfile '$argfile'."; + my $lineCounter = 0; + while (my $line = ) + { + ++$lineCounter; + # trim comments + $line =~ s/#.*$//; + # skip empty lines + next unless ( $line =~ /\S/ ); + # split tokens + my @args = split " ", $line; + + unless (@args == 2) + { return "Could not process line $lineCounter in $argfile: wrong number of arguments."; } + + print "Processing argument: "; + # Check if Arg is already defined in action call + if ( !(defined $params->{$args[0]}) ) + { + if ( $args[0] ne 'sample_times' ){ + $params->{$args[0]} = $args[1]; + printf "$args[0] => %s\n", (looks_like_number($args[1]) ? $args[1] : "'$args[1]'"); + } + else + { # Special handling for sample_times array + print "$args[0] => $args[1]\n"; + # evaluate sample_times string to get array ref (hopefully) + my $sample_times = eval $args[1]; + if ($@) + { return "Problem parsing 'sample_times': Sample times must be comma-separated (no spaces) ints or floats " + . "(exponential format ok) enclosed in square brackets, e.g., [5e-1,1,5.0,1E1]."; + } + @sample_times = @$sample_times; + foreach my $sample (@sample_times) + { # check that sample time is a number + unless ( looks_like_number($sample) ) + { return "Problem parsing 'sample_times': Sample times must be comma-separated (no spaces) ints or floats " + . "(exponential format ok) enclosed in square brackets, e.g., [5e-1,1,5.0,1E1]."; + } + } + } + } + else + { # Args in the action call take precedence + if ( $args[0] ne 'sample_times' ) + { printf "'$args[0]' already defined with value %s, moving on...\n", + (looks_like_number($params->{$args[0]}) ? "$params->{$args[0]}" : "'$params->{$args[0]}'"); + } + else + { printf "'$args[0]' already defined in action call, moving on...\n"; } + } + } + close ARGS; + printf "Finished.\n"; + } + + # general options + my $method = defined $params->{method} ? $params->{method} : undef; + my $verbose = defined $params->{verbose} ? $params->{verbose} : 0; + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + my $suffix = defined $params->{suffix} ? $params->{suffix} : undef; + my $netfile = defined $params->{netfile} ? $params->{netfile} : undef; + my $print_end = defined $params->{print_end} ? $params->{print_end} : 0; + my $print_net = defined $params->{print_net} ? $params->{print_net} : 0; + my $save_progress = defined $params->{save_progress} ? $params->{save_progress} : 0; # Same as 'print_net' + my $continue = defined $params->{'continue'} ? $params->{'continue'} : 0; + my $print_active = defined $params->{print_n_species_active} ? $params->{print_n_species_active} : 0; + my $print_cdat = defined $params->{print_CDAT} ? $params->{print_CDAT} : 1; # Default is to print .cdat + my $print_fdat = defined $params->{print_functions} ? $params->{print_functions} : 0; # Default is to NOT print .fdat + my $stop_if = defined $params->{stop_if} ? $params->{stop_if} : undef; # stop condition + my $print_on_stop = defined $params->{print_on_stop} ? $params->{print_on_stop} : undef; # print at point that stop condition is met + my $max_sim_steps = defined $params->{max_sim_steps} ? $params->{max_sim_steps} : undef; + my $output_step_interval = defined $params->{output_step_interval} ? $params->{output_step_interval} : undef; + + # continuous options + my $atol = defined $params->{atol} ? $params->{atol} : 1e-8; + my $rtol = defined $params->{rtol} ? $params->{rtol} : 1e-8; + my $sparse = defined $params->{sparse} ? $params->{sparse} : 0; + my $steady_state = defined $params->{steady_state} ? $params->{steady_state} : 0; + + # stochastic options +# my $seed = defined $params->{seed} ? $params->{seed} : floor(rand 2**31); + if ( not defined $params->{seed} ){ + # do this so that NFsim gets the seed generated by BNG --LAH + $params->{seed} = floor(rand 2**31); + } + my $seed = $params->{seed}; + + # check method + unless ( $method ) + { return "simulate() requires 'method' parameter (ode, ssa, pla, nf)."; } + if ($method =~ /^ode$/){ $method = 'cvode'; } # Support 'ode' as a valid method + unless ( exists $METHODS->{$method} ) + { return "Simulation method '$method' is not a valid option."; } + + printf "ACTION: simulate( method=>\"%s\" )\n", $method; + + # add optional suffix to output prefix + if ( defined $suffix ) + { $prefix .= "_" . $suffix; } + + # If stop condition is defined add it to the list of functions + if ($stop_if){ + (my $ref, $err) = $model->ParamList->lookup("_stop_if"); + if (!$ref){ + my $fun = Function->new(); + if ( $err = $fun->readString( "_stop_if() " . $stop_if, $model ) ){ return $err; } + # check paramlist for unresolved dependency, etc + if ( $err = $model->ParamList->check() ){ return $err; } + # update netfile since new function was added + $model->UpdateNet(1) + } + } + + # Find binary + my $binary = $METHODS->{$method}->{binary}; + printf "%s simulation using %s\n", $METHODS->{$method}->{type}, $method; + my $program; + unless ( $program = findExec($binary) ) + { return "Could not find executable $binary"; } + + # If method = "nf", call simulate_nf() and return + if ( $method eq 'nf' ){ + return $model->simulate_nf( $params ); + } + + # Network simulation + # Find or Create netfile + my $netpre; + if ($netfile) + { + # user defined netfile + # Make sure NET file has proper suffix + ($netpre = $netfile) =~ s/[.]([^.]+)$//; + unless ( $1 =~ /net/i ) + { return "File $netfile does not have .net suffix"; } + } + else + { + # default to [prefix].net + $netfile = "${prefix}.net"; + $netpre = $prefix; + + # Generate NET file if not already created or if updateNet flag is set + if ( !(-e $netfile) or $model->UpdateNet or defined $params->{prefix} or defined $suffix ) + { + $err = $model->writeNetwork({include_model=>0, overwrite=>1, prefix=>"$netpre"}); + if ($err) { return $err; } + } + } + + # Begin writing command: start with program + my @command = ($program); + + # add output prefix + push @command, "-o", "$prefix"; + + # add method to command + push @command, "-p", "$method"; + + # pla-specific arguments + if ($method eq 'pla') + { + if (!exists $params->{pla_config}){ + $params->{pla_config} = "fEuler|pre-neg:sb|eps=0.03"; + send_warning("'pla_config' not defined, using default: $params->{pla_config}"); + } + push @command, $params->{pla_config}; + if (defined $params->{pla_output}){ + push @command, "--pla_output", $params->{pla_output}; + } + } + + # add method options + { + my $opts = $METHODS->{$method}->{options}; + if ( exists $opts->{seed} ) + { # random seed + push @command, "-h", $seed; + } + if ( exists $opts->{atol} ) + { # absolute tolerance + push @command, "-a", $atol; + } + if ( exists $opts->{rtol} ) + { # absolute tolerance + push @command, "-r", $rtol; + } + if ( exists $opts->{sparse} ) + { # sparse methods + if ($sparse) { push @command, "-b"; } + } + if ( exists $opts->{steady_state} ) + { # check for steady state + if ($steady_state) { push @command, "-c"; } + } + } + + # define update_interval + my $update_interval = defined $params->{update_interval} ? $params->{update_interval} : 1.0; + + # define expand + my $expand = defined $params->{expand} ? $params->{expand} : 'lazy'; + if ( $expand eq 'lazy' ) { } + elsif ( $expand eq 'layered' ) { } + else { return "Unrecognized expand method $expand"; } + + # define maximum # of sim steps + if (defined $max_sim_steps) + { push @command, "-M", $max_sim_steps; } + + # define output step interval + if (defined $output_step_interval) + { push @command, "-I", $output_step_interval; } + + # stop condition + if ($stop_if){ + push @command, "--stop_cond", $stop_if; + if ($print_on_stop){ + push @command, $print_on_stop; + } + else{ + push @command, "1"; # Default is to print on stop + } + } + + # output concentrations data + push @command, "--cdat", $print_cdat; + # output function values + push @command, "--fdat", $print_fdat; + + # define print_net (save_progress) + if (defined $params->{print_net} && defined $params->{save_progress}){ # Don't let them both be defined + return "'print_net' and 'save_progress' are the same thing, cannot define both. " + . "Please only define one ('save_progress' is preferred)."; + } + if ($print_net || $save_progress) { push @command, "-n"; } + # define print_end + if ($print_end) { push @command, "-e"; } + # More detailed output + if ($verbose) { push @command, "-v"; } + # Continuation + if ($continue) { push @command, "-x"; } + # Print number of active species + if ($print_active) { push @command, "-j"; } + + + # Set start time for trajectory + my $t_start; + if ( defined $params->{t_start} ) + { + $t_start = $params->{t_start}; + # if this is a continuation, check that model time equals t_start + if ($continue) + { + unless ( defined($model->Time) and ($model->Time == $t_start) ) + { return "t_start must equal current model time for continuation."; } + } + } + else + { # t_start defaults to 0 + if ( $continue and defined($model->Time) ) + { $t_start = $model->Time; } + else + { $t_start = 0.0; } + } + + # Set the model time to t_start + $model->Time($t_start); + + # To preserve backward compatibility: only output start time if != 0 + unless ( $t_start == 0.0 ) + { push @command, "-i", "$t_start"; } + + # Use program to compute observables + push @command, "-g", $netfile; + + # Read network from $netfile + push @command, $netfile; + + # define t_end and n_steps + my ($n_steps, $t_end); + if ( (defined $params->{n_steps} || defined $params->{n_output_steps}) && + (defined $params->{sample_times} || @sample_times) ){ + # Throw warning if both n_steps and sample_times are defined + my $x = ( defined $params->{n_steps} ) ? "n_steps" : "n_output_steps"; + send_warning("$x and sample_times both defined. $x takes precedence."); + } + if ( defined $params->{n_steps} || defined $params->{n_output_steps} || + ( !defined $params->{sample_times} && !@sample_times) ) + { + if ( defined $params->{n_steps} && defined $params->{n_output_steps} ){ # Don't let them both be defined + return "'n_steps' and 'n_output_steps' are the same thing, cannot define both. " + . "Please only define one ('n_output_steps' is preferred)."; + } + + if ( defined $params->{t_end} ){ + $t_end = $params->{t_end}; + } + else{ + return "Parameter t_end must be defined."; + } + + if ( ($t_end - $t_start) <= 0.0 ) + { + send_warning("t_end (" . $t_end . ") is not greater than t_start (" . $t_start . "). " . + "Simulation won't run."); + } + + if (defined $params->{n_steps}){ + $n_steps = $params->{n_steps}; + } + elsif (defined $params->{n_output_steps}){ + $n_steps = $params->{n_output_steps}; + } + else{ + $n_steps = 1; + } + + my $step_size = ($t_end - $t_start) / $n_steps; + push @command, $step_size, $n_steps; + } + else + { + if (defined $params->{sample_times}) + { @sample_times = @{$params->{sample_times}}; } + @sample_times = sort {$a <=> $b} @sample_times; # numeric sort + if ( @sample_times > 2 ){ + # remove all sample times <= t_start --Do this in run_network (LAH) +# while ($sample_times[0] <= $t_start){ +# shift @sample_times; +# } + if ( defined $params->{t_end} ){ + $t_end = $params->{t_end}; + # remove all sample times >= t_end --Do this in run_network (LAH) +# while ($sample_times[ $#sample_times ] >= $t_end){ +# pop @sample_times; +# } + # push t_end as final sample time + push @sample_times, $t_end; + } + else{ + $t_end = $sample_times[ $#sample_times ]; + } + push @command, @sample_times; # add sample times to argument list + } + else{ + return "'sample_times' array must contain 3 or more points."; + } + } + + # Determine index of last rule iteration + my $n_iter = 0; + if ( $model->SpeciesList ) + { + foreach my $spec ( @{$model->SpeciesList->Array} ) + { + my $iter = $spec->RulesApplied; + $n_iter = ( $iter > $n_iter ) ? $iter : $n_iter; + } + } + + + ### RUN SIMULATION ### + print "Running run_network on ", `hostname`; + printf "full command: %s\n", join(" ", @command); + + # disable dospath warnings for Windows OS. + use Config; + if ( $Config{'osname'} eq 'MSWin32' ) + { $ENV{'CYGWIN'}='nodosfilewarning'; } + + # start simulator as child process with communication pipes + local ( *Reader, *Writer, *Err ); + my $pid = eval{ open3( \*Writer, \*Reader, \*Err, @command ) }; + if ($@) { return sprintf("%s failed: $@", join(" ", @command)); } + + # remember child PID + $::CHILD_PID = $pid; + print "[simulation PID is: $pid]\n"; + + # Wait for messages from the Simulator + my $last_msg = ''; + my $steady_state_reached = 0; + my $edge_warning = 0; + my $otf = 0; + + while ( my $message = ) + { + # If network generation is on-the-fly, look for signal that + # species at the edge of the network is newly populated + if ( $message =~ /Steady state reached/ ) + { # steady state message + $steady_state_reached = 1; + } + elsif ( $message =~ s/^edgepop:\s*// ) + { + # remember that we've attempted On-the-fly! + $otf = 1; + + unless ( $model->SpeciesList ) + { # Can't generate new species if running from netfile + # TODO: I don't think it's sufficient to check if SpeciesList is defined. + # It's possible that it exists but the Network generation infrastructure is missing --Justin + ++$edge_warning; + print Writer "continue\n"; + next; + } + + # parse edgepop message + my (@newspec) = split /\s+/, $message; + + my $species; + ++$n_iter; + if ( $expand eq 'lazy' ) + { + my (@sarray, $spec); + foreach my $sname (@newspec) + { + unless ( $spec = $model->SpeciesList->lookup_bystring($sname) ) + { return "Couldn't find species $sname."; } + push @sarray, $spec; + } + if ($verbose) + { printf "Applying rules to %d species\n", scalar @sarray; } + $species = \@sarray; + } + else + { # Do full next iteration of rule application + $species = $model->SpeciesList->Array; + } + + # Apply reaction rules + my $nspec = $model->SpeciesList->size(); + my $nrxn = $model->RxnList->size(); + my $irule = 1; + my ($n_new, $t_off); + foreach my $rset ( @{$model->RxnRules} ) + { + if ($verbose) { $t_off = cpu_time(0); } + $n_new = 0; + foreach my $rr (@$rset) + { + # expand rule + my ($err, $nr) = $rr->expand_rule( $species, $model, $params ); + if (defined $err) + { return "Some problem expanding rule (OTF): $err"; } + $n_new += $nr; + + } + if ($verbose) + { + printf "Rule %3d: %3d new reactions %.2e s CPU time\n", + $irule, $n_new, cpu_time(0) - $t_off; + } + ++$irule; + } + + # Set RulesApplied attribute to everything in @$species + foreach my $spec (@$species) + { + $spec->RulesApplied($n_iter) unless ($spec->RulesApplied); + } + + # Set RulesApplied attribute to everything in SpeciesList + my $new_species = []; + foreach my $spec ( @{$model->SpeciesList->Array} ) + { + push @$new_species, $spec unless ($spec->RulesApplied); + } + + # Print new species, reactions, and observable entries + if ( $model->RxnList->size() > $nrxn ) + { + print Writer "read\n"; + $model->SpeciesList->print( *Writer, $nspec ); + $model->RxnList->print( *Writer, $nrxn ); + print Writer "begin groups\n"; + my $i = 1; + foreach my $obs ( @{$model->Observables} ) + { + print Writer "$i "; + $obs->printGroup( *Writer, $model->SpeciesList->Array, $nspec ); + ++$i; + } + print Writer "end groups\n"; + } + else + { + print Writer "continue\n"; + } + } + else + { + print $message; + $last_msg = $message; + } + } + + # Simulator is finished + my @err = ; + close Writer; + close Reader; + close Err; + waitpid( $pid, 0 ); + + # clear child pid + $::CHILD_PID = undef; + + # Report number of times edge species became populated without network expansion + if ($edge_warning) + { send_warning("Edge species of truncated network became populated $edge_warning times."); } + + if (@err) + { # print any errors received from + print @err; + return sprintf("%s\n did not run successfully.", join(" ", @command)); + } + + unless ( $last_msg =~ /^Program times:/ ) + { return sprintf("%s\n did not run successfully.", join(" ", @command)); } + + + + + # At this point, the simulation seems to be ok. + # Go ahead and print out final netfile (if there are new reactions or species) + if ( $otf and $model->SpeciesList ) + { # TODO: I don't think it's sufficient to check if SpeciesList is defined. + # It's possible that it exists but the Network generation infrastructure is missing --Justin + $err = $model->writeNetwork({include_model=>0, overwrite=>1, prefix=>"$netpre"}); + if ($err) { return $err; } + } + + + # Report steady state + if ($steady_state) + { + if ($steady_state_reached) + { # let user know simulation reached steady state + print "Simulation reached steady state by t_end=${t_end}\n"; + } + else + { # warn user about failure to acheive steady state + send_warning("Steady_state status = $steady_state_reached."); + return "Simulation did not reach steady state by t_end=${t_end}"; + } + } + + # If there are no errors or flags so far, let's load output concentrations + if ( !($model->RxnList) ) + { # TODO: what does this accomplish? --Justin + send_warning("Not updating species concentrations because no model has been read."); + } + elsif ( -e "$prefix.cdat" ) + { + print "Updating species concentrations from $prefix.cdat\n"; + open CDAT, '<', "$prefix.cdat" ; + my $last_line = ''; + while (my $line = ) { $last_line = $line; } + close CDAT; + + # Update Concentrations with concentrations from last line of CDAT file + my $conc; + ($t_end, @$conc) = split ' ', $last_line; + my $species = $model->SpeciesList->Array; + unless ( $#$conc == $#$species ) + { + $err = sprintf "Number of species in model (%d) and CDAT file (%d) differ", scalar @$species, scalar @$conc; + return $err; + } + $model->Concentrations( $conc ); + $model->UpdateNet(1); + } + else + { return "CDAT file is missing"; } + + # Set model time to t_end + $model->Time($t_end); + + # all finished! + return ''; +} + + + +### +### +### + + + +sub simulate_nf +{ + use IPC::Open3; + + my $model = shift @_; + my $params = shift @_; + my $err; + + printf "ACTION: simulate_nf( )\n"; + + # get simulation output prefix + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + my $suffix = defined $params->{suffix} ? $params->{suffix} : ""; + + unless ($suffix eq "") + { $prefix .= "_${suffix}"; } + + # TODO: detect unrecognized parameters + + # map BNG options to NFsim flags + my %nfparams = + ( # option name type defaults simulator flags (one or more) + binary_output => { type => 'switch', default_arg => 0, flags => ["-b"] }, + complex => { type => 'switch', default_arg => 1, flags => ["-cb"] }, + equil => { type => 'param', default_arg => undef, flags => ["-eq"] }, + get_final_state => { type => 'switch', default_arg => 1, flags => ["-ss","${prefix}.species"] }, + gml => { type => 'param', default_arg => undef, flags => ["-gml"] }, + nocslf => { type => 'switch', default_arg => 0, flags => ["-nocslf"] }, + notf => { type => 'switch', default_arg => 0, flags => ["-notf"] }, + print_functions => { type => 'switch', default_arg => 0, flags => ["-ogf"] }, + seed => { type => 'param', default_arg => undef, flags => ["-seed"] }, + utl => { type => 'param', default_arg => undef, flags => ["-utl"] }, + verbose => { type => 'switch', default_arg => 0, flags => ["-v"] } + ); + + # get nfsim arguments + my @args = (); + while ( my ($arg,$arg_hash) = each %nfparams ) + { + if ($arg_hash->{type} eq "switch") + { + if (defined $params->{$arg}) + { # user switch + if ($params->{$arg}) + { push @args, @{$arg_hash->{flags}}; } + } + elsif (defined $arg_hash->{default_arg}) + { # default switch + $params->{$arg} = $arg_hash->{default_arg}; + if ($arg_hash->{default_arg}) + { push @args, @{$arg_hash->{flags}}; } + + } + } + elsif ($arg_hash->{type} eq "param") + { + if (defined $params->{$arg}) + { # user parameter + push @args, @{$arg_hash->{flags}}, $params->{$arg}; + } + elsif (defined $arg_hash->{default_arg}) + { # user parameter + push @args, @{$arg_hash->{flags}}, $arg_hash->{default_arg}; + $params->{$arg} = $arg_hash->{default_arg}; + } + } + } + + # append other command line arguments not recognized by BNG + if ( defined $params->{param} ) + { push @args, split " ", $params->{param}; } + + # exit here if we're not executing + return '' if $BNGModel::NO_EXEC; + + if ( $model->Params->{no_nfsim} ) + { # don't execute NFsim if no_nfsim parameter is true + send_warning( "simulate_nf(): skipping simulation, 'no-nfsim' flag is true."); + return ''; + } + + + # continue with simulation... +# print "Netfree simulation using NFsim\n"; + my $program; + unless ( $program = findExec("NFsim") ) + { return "Could not find executable NFsim"; } + my @command = ($program); + + # Write BNG xml file + $model->writeXML( {'prefix'=>$prefix} ); + + # Define command line + push @command, "-xml", "${prefix}.xml", "-o", "${prefix}.gdat"; + + # Append the run time and output intervals + my $t_start; + if (defined $params->{t_start}) + { + $t_start = $params->{t_start}; + $model->Time($t_start); + } + else + { + $t_start = defined $model->Time ? $model->Time : 0; + } + + + unless ($t_start == 0) + { # warn user if t_start > 0 + send_warning("simulate_nf(): NFsim timepoints are reported as time elapsed since t_start=$t_start."); + } + + if ($params->{continue}) + { # warn user that continue is not supported + send_warning("simulate_nf(): NFsim does not support 'continue' option. NFsim will overwrite any existing trajectories."); + } + + my $t_end; + if ( defined $params->{n_steps} ) + { + my ($n_steps, $t_end); + $n_steps = $params->{n_steps}; + if ( $n_steps < 1 ) + { return "No simulation output requested: set n_steps>0"; } + + if ( defined $params->{t_end} ) + { $t_end = $params->{t_end}; } + else + { return "Parameter t_end must be defined"; } + + unless ( $t_end > $t_start ) + { return "t_end must be greater than t_start."; } + + push @command, "-sim", ($t_end-$t_start), "-oSteps", $n_steps; + } + elsif ( defined $params->{sample_times} ) + { + return "sample_times not supported in this version of NFsim"; + } + else + { + return "No simulation output requested: set n_steps>0"; + } + + + # Append the other command line arguments + push @command, @args; + + + # Run NFsim + print "Running NFsim on ", `hostname`; + printf "full command: %s\n", join(" ", @command); + + # Compute timecourses using nfsim + # start simulator as child process with communication pipes + local ( *Reader, *Writer, *Err ); + my $pid = eval{ open3( \*Writer, \*Reader, \*Err, @command ) }; + if ($@) { return sprintf("%s failed: $@", join(" ", @command)); } + + # remember child PID + $::CHILD_PID = $pid; + print "[simulation PID is: $pid]\n"; + + my $last = ''; + while ( ) + { + print; + $last = $_; + } + ( my @err = ); + + close Writer; + close Reader; + close Err; + waitpid( $pid, 0 ); + + # clear child pid + $::CHILD_PID = undef; + + if (@err) { + print "Error log:\n", @err; + foreach my $e (@err){ + unless ( $e =~ /^\s*WARNING/i ){ + return sprintf("%s did not run successfully.", join(" ", @command)); + } + } + } + + if ( $params->{get_final_state} ) + { # Update final species concentrations to allow trajectory continuation + if (my $err = $model->readNFspecies("${prefix}.species")) + { return $err; } + #if ( $params->{verbose} ) + #{ print $model->SpeciesList->writeBNGL( $model->Concentrations, $model->ParamList ); } + } + else + { + send_warning( "system state was not retrieved following simulate_nf. " + ."To retreive system state, call simulate_nf with option: get_final_state=>1." ); + } + + $model->Time($t_end); + return ''; +} + + + +### +### +### + + + +sub readNFspecies +{ + # This function reads a list of species strings from NFsim output to form a + # canonical species list with correct concentrations. Note that it overwrites + # any existing species. + my $model = shift @_; + my $fname = shift @_; + + my $conc_vec; + if ($model->SpeciesList) + { + $conc_vec = [ (0) x scalar @{$model->SpeciesList->Array} ]; + } + else + { + $conc_vec = []; + # create species list + $model->SpeciesList( SpeciesList->new ); + } + my $slist = $model->SpeciesList; + + # tell SpeciesLabel to use Quasi method for species w/ large number of molecules + my $maxMols = 20; + my $save_maxMols = SpeciesGraph::getSpeciesLabelMethod_MaxMols(); + SpeciesGraph::setSpeciesLabel( SpeciesGraph::getSpeciesLabelMethod(), $maxMols ); + + # Read NFsim species file + print "readNFspecies::Reading from file $fname\n"; + #my $FH; + open(my $FH, "<", $fname) + or return "Couldn't read from file $fname: $!"; + + my $n_spec_read = 0; + my $n_spec_new = 0; + my $line_num = 0; + while ( my $string = <$FH> ) + { + ++$line_num; + chomp $string; # remove line return + $string =~ s/^\s+//; # remove leading whitespace + $string =~ s/\#.*$//; # remove comments + next unless $string =~ /\S+/; # skip blank lines + + # Read species string + my $sg = SpeciesGraph->new(); + my $err = $sg->readString( \$string, $model->CompartmentList, 1, '^\s+', + $model->MoleculeTypesList ); + if ($err) { return $err." at line $line_num of file $fname"; } + + # Read species concentration - may only be integer value + my $conc; + if ( $string=~ /^\s*(\d+)\s*$/ ) + { $conc = $1; } + else + { return "species concentration must be single integer at line $line_num of file $fname"; } + + # Check if isomorphic to existing species + my $existing_sg = $model->SpeciesList->lookup( $sg ); + if ($existing_sg) + { + # Add concentration to concentration of existing species + $conc_vec->[$existing_sg->Index - 1] += $conc; + } + else + { + # Create new Species entry in SpeciesList with zero default concentration + my $newspec = $model->SpeciesList->add( $sg, 0 ); + $conc_vec->[ $newspec->Index - 1 ] = $conc; + ++$n_spec_new; + } + ++$n_spec_read; + } + close $FH; + + $model->Concentrations( $conc_vec ); + printf "Read %d unique species of %d total.\n", $n_spec_new, $n_spec_read; + + # return SpeciesLable method to original setting + SpeciesGraph::setSpeciesLabel( SpeciesGraph::getSpeciesLabelMethod(), $save_maxMols ); + + return ''; +} + + + +### +### +### + + + +# construct a hybrid particle population (HPP) model +# --Justin, 21mar2011 +sub generate_hybrid_model +{ + my $model = shift; + my $user_options = shift; + + + my $indent = ' '; + my $step_index = 0; + printf "ACTION: generate_hybrid_model( %s )\n", $model->Name; + + + # default options + my $options = + { 'prefix' => undef, + 'suffix' => 'hpp', + 'overwrite' => 0, + 'verbose' => 0, + 'actions' => ['writeXML()'], + 'execute' => 0, + 'safe' => 0 + }; + # get user options + foreach my $opt (keys %$user_options) + { + my $val = $user_options->{$opt}; + if ($opt eq "exact") + { # TODO: temporary patch to allow the old "exact" option + send_warning("The 'exact' option has been renamed 'safe', please use this in the future."); + $opt = "safe"; + } + + unless ( exists $options->{$opt} ) + { return "Unrecognized option $opt in call to generate_hybrid_model"; } + + # overwrite default option + $options->{$opt} = $val; + } + # print options + print "options = \n"; + while ( my ($par,$val) = each %$options ) + { + next unless (defined $val); + if ( ref $val eq 'ARRAY') + { printf( "%12s => %-60s\n", $par, "[array]" ); } + elsif ( ref $val eq 'HASH') + { printf( "%12s => %-60s\n", $par, "{hash}" ); } + elsif ( ref \$val eq 'SCALAR') + { printf( "%12s => %-60s\n", $par, $val ); } + } + + # do nothing if $NO_EXEC is true + return '' if $BNGModel::NO_EXEC; + + # determine HPP model name + # (1) if prefix is defined, try to extract the file basename + # (2) otherwise use the name of the parent model +# my $modelname; +# my $outdir; +# if (defined $options->{prefix}) +# { +# my ($vol,$dir,$filebase) = File::Spec->splitpath($options->{prefix}); +# if ($filebase eq '') +# { return sprintf "Prefix value '%s' does not end with a file basename", $options->{prefix}; } +# $outdir = File::Spec->catpath($vol, $dir); +# $modelname = $filebase; +# } +# else +# { + # $outdir = defined $options->{output_dir} ? $options->{output_dir} : $model->getOutputDir(); +# $modelname = $model->Name; +# } + # add suffix +# $modelname .= "_" . $options->{suffix}; + + + # define prefix +# my $prefix = defined $options->{prefix} ? $options->{prefix} : File::Spec->catfile($outdir, $modelname); + my $prefix = defined $options->{prefix} ? $model->getOutputPrefix( $options->{prefix} ) : $model->getOutputPrefix(); + $prefix .= "_" . $options->{suffix}; + + # define outdir and modelname + my ($vol,$dir,$modelname) = File::Spec->splitpath($prefix); + my $outdir = File::Spec->catpath($vol, $dir); + + # define filename +# my $modelfile = $modelname . ".bngl"; + my $modelfile = $prefix . ".bngl"; + + if ( -e $modelfile ) + { + if ($options->{overwrite}) + { + send_warning( "Overwriting older model file: $modelfile" ); + unlink $modelfile; + } + else + { + return "Model file $modelfile already exists. Set overwrite=>1 option to force overwrite."; + } + } + + # check if a ParamList exists + unless ( defined $model->ParamList ) + { return sprintf "Cannot continue! Model %s does not have a parameter list.", $model->Name; } + + # Check for MoleculeTypes + unless ( defined $model->MoleculeTypesList and %{$model->MoleculeTypesList->MolTypes} ) + { return sprintf "Nothing to do! Model %s has zero molecule type definitions.", $model->Name; } + + # check if a SpeciesList exists + unless ( defined $model->SpeciesList and @{$model->SpeciesList->Array} ) + { return sprintf "Nothing to do! Model %s has zero seed species definitions.", $model->Name; } + + # Check for RxnRules + unless ( defined $model->RxnRules and @{$model->RxnRules} ) + { return sprintf "Nothing to do! Model %s has zero reaction rule definitions.", $model->Name; } + + # check if PopulationTypesList exists + unless ( defined $model->PopulationTypesList and %{$model->PopulationTypesList->MolTypes} ) + { return sprintf "Nothing to do! Model %s has zero population type definitions.", $model->Name; } + + # check if PopulationList exists + unless ( defined $model->PopulationList and @{$model->PopulationList->List} ) + { return sprintf "Nothing to do! Model %s has zero population map definitions.", $model->Name; } + + + # create new model! + my $hybrid_model = BNGModel::new(); + + $hybrid_model->Name( $modelname ); + $hybrid_model->Version( $model->Version ); + $hybrid_model->SubstanceUnits( $model->SubstanceUnits ); + + # copy options + %{$hybrid_model->Options} = %{$model->Options}; + # set prefix + $hybrid_model->Options->{prefix} = $prefix; + #set output_dir + $hybrid_model->setOutputDir($outdir); + + # copy the constants in the parameter list + # NOTE: we'll add observable and functions later + print $indent . "$step_index:Fetching model parameters.. "; ++$step_index; + my $plist_new = $model->ParamList->copyConstant(); + $hybrid_model->ParamList( $plist_new ); + print sprintf "found %d constants and expressions.\n", scalar @{$plist_new->Array}; + + + # Copy compartments + my $clist_new = undef; + if ( defined $model->CompartmentList ) + { + print $indent . "$step_index:Fetching compartments.. "; ++$step_index; + $clist_new = $model->CompartmentList->copy( $plist_new ); + $hybrid_model->CompartmentList( $clist_new ); + print $indent . sprintf "found %d compartments.\n", scalar @{$clist_new->Array}; + send_warning( "generate_hybrid_model() does not support compartments at this time." ) if (@{$clist_new->Array}); + } + + + + # Copying the moleculeTypesList and add population types + print $indent . "$step_index:Fetching molecule types.. "; ++$step_index; + my $mtlist_new = $model->MoleculeTypesList->copy(); + $hybrid_model->MoleculeTypesList( $mtlist_new ); + print sprintf "found %d molecule types.\n", scalar keys %{$mtlist_new->MolTypes}; + { + # Add population types + print $indent . "$step_index:Adding population types.. "; ++$step_index; + foreach my $name ( keys %{$model->PopulationTypesList->MolTypes} ) + { + my $mt = $model->PopulationTypesList->MolTypes->{$name}; + my $mt_copy = $mt->copy(); + $mt_copy->PopulationType(1); + unless ( $mtlist_new->add($mt_copy) ) + { return "PopulationType $name clashes with MoleculeType of the same name"; } + } + print sprintf "found %d population types.\n", scalar keys %{$model->PopulationTypesList->MolTypes}; + } + + + # Copy seed species, replacing with populations if possible, and add empty populations + my $slist_new = SpeciesList::new(); + $hybrid_model->SpeciesList( $slist_new ); + { + print $indent . "$step_index:Fetching seed species..\n"; ++$step_index; + + # loop over species in species list + foreach my $species ( @{$model->SpeciesList->Array} ) + { + my $sg = $species->SpeciesGraph; + my $conc = $species->Concentration; + + # check if this is isomorphic to any of our populations + my $is_pop = 0; + foreach my $pop ( @{$model->PopulationList->List} ) + { + if ( SpeciesGraph::isomorphicTo($species->SpeciesGraph, $pop->SpeciesGraph) ) + { # add the population instead of the speciesGraph + my $sg_copy = $pop->Population->copy(); + $sg_copy->relinkCompartments( $hybrid_model->CompartmentList ); + $slist_new->add( $sg_copy, $species->Concentration ); + $is_pop = 1; + if ( $options->{verbose} ) + { + print $indent.$indent + . sprintf "replaced species %s with population %s.\n", $sg->toString(), $sg_copy->toString(); + } + last; + } + } + unless ($is_pop) + { # this isn't a population, so add SpeciesGraph directly. + my $sg_copy = $species->SpeciesGraph->copy(); + $sg_copy->relinkCompartments( $hybrid_model->CompartmentList ); + $slist_new->add( $sg_copy, $species->Concentration ); + } + } + print $indent . sprintf " ..found %d seed species.\n", scalar @{$slist_new->Array}; + } + + + # Add population species to seed species + { + print $indent . "$step_index:Adding populations with zero counts to seed species..\n"; ++$step_index; + my $zero_pops = 0; + foreach my $pop ( @{$model->PopulationList->List} ) + { + my ($sp) = $slist_new->lookup( $pop->Population ); + unless ( $sp ) + { + my $sg_copy = $pop->Population->copy(); + $sg_copy->relinkCompartments( $hybrid_model->CompartmentList ); + $slist_new->add( $sg_copy, 0 ); + ++$zero_pops; + } + } + print $indent . sprintf " ..added %d populations to seed species list.\n", $zero_pops; + } + + + # Copy the observables and add matches to populations (also register observable names in parameter list) + my $obslist_new = []; + $hybrid_model->Observables( $obslist_new ); + { + print $indent . "$step_index:Fetching observables and adding population matches..\n"; ++$step_index; + # loop over observables + foreach my $obs ( @{$model->Observables} ) + { + my $obs_copy = $obs->copy(); + $obs_copy->relinkCompartments( $hybrid_model->CompartmentList ); + push @{$obslist_new}, $obs_copy; + + # get a parameter that points to this observable + if ( $plist_new->set( $obs_copy->Name, '0', 1, "Observable", $obs_copy) ) + { + my $name = $obs_copy->Name; + return "Observable name $name clashes with previously defined Observable or Parameter"; + } + + # find populations to add to observable + my @add_patterns = (); + foreach my $pop ( @{$model->PopulationList->List} ) + { + my $matches = $obs_copy->match( $pop->SpeciesGraph ); + + if ($matches) + { + my $ii = 0; + while ( $ii < $matches ) + { + push @add_patterns, $pop->Population->copy()->relinkCompartments( $hybrid_model->CompartmentList ); + ++$ii + } + if ( $options->{verbose} ) + { + print $indent.$indent . sprintf "observable '%s': +%d match%s to %s.\n", + $obs_copy->Name, $matches, ($matches>1 ? 'es' : ''), $pop->Population->toString(); + } + } + } + push @{$obs_copy->Patterns}, @add_patterns; + } + print $indent . sprintf " ..found %d observables.\n", scalar @{$obslist_new}; + } + + + # Copy functions + { + print $indent . "$step_index:Fetching functions.. "; ++$step_index; + my $fcn_copies = $model->ParamList->copyFunctions(); + foreach my $fcn ( @$fcn_copies ) + { + $hybrid_model->ParamList->set( $fcn->Name, $fcn->Expr, 0, 'Function', $fcn ); + } + print sprintf "found %d functions.\n", scalar @{$fcn_copies}; + } + + + # Expand rules + my $rxnrules_new = []; + $hybrid_model->RxnRules( $rxnrules_new ); + { + print $indent . "$step_index:Expanding rules with respect to population objects..\n"; ++$step_index; + + # get the species graphs corresponding to each population + my $pop_species = []; + foreach my $pop ( @{$model->PopulationList->List} ) + { push @$pop_species, $pop->SpeciesGraph; } + my $n_popspec = scalar @$pop_species; + + # loop over rules + my $rule_count = 0; + foreach my $rset ( @{$model->RxnRules} ) + { + # NOTE: each element of @RxnRules is an array of rules. + # If a rule is unidirectional, then the array has a single element. + # If a rule is bidirectional, then the array has two elements (forward and reverse) + foreach my $rr (@$rset) + { + # first copy the rule so we don't mess with the orginal model + my $rr_copy = $rr->copy(); + $rr_copy->resetLabels(); + + # apply rule to population species + my $child_rule_list = $rr_copy->expandRule( $pop_species, $model, $hybrid_model, $options ); + foreach my $child_rule ( @$child_rule_list ) + { + push @$rxnrules_new, [$child_rule]; + } + if ( $options->{verbose} ) + { + print $indent.$indent . sprintf "Rule '%s': expanded to %d child rule%s.\n", + $rr_copy->Name, scalar @$child_rule_list, ((scalar @$child_rule_list > 1)?'s':''); + } + ++$rule_count; + } + } + print $indent . sprintf " ..finished processing %d reaction rules.\n", $rule_count; + } + + + # Add population maps to the list of rules + { + print $indent . "$step_index:Fetching population maps.. "; ++$step_index; + foreach my $pop ( @{$model->PopulationList->List} ) + { + # write rule as string + my $rr_string = $pop->MappingRule->toString(); + # remove the linebreak + $rr_string =~ s/\\\s//; + # parse string to create "copy" of rule + my ($rrs, $err) = RxnRule::newRxnRule( $rr_string, $hybrid_model ); + push @$rxnrules_new, $rrs; + } + print sprintf "found %d maps.\n", scalar @{$model->PopulationList->List}; + } + + + # create empty RxnList + print $indent . "$step_index:Creating empty reaction list.\n"; ++$step_index; + my $rxnlist_new = RxnList::new(); + $hybrid_model->RxnList( $rxnlist_new ); + + + # Print hybrid model to file + my $FH; + print $indent . "$step_index:Attempting to write hybrid BNGL.. "; ++$step_index; + unless ( open $FH, '>', $modelfile ) { return "Couldn't write to $modelfile: $!\n"; } + + print $FH $hybrid_model->writeBNGL( {'format'=>'bngl', 'include_model'=>1,'include_network'=>0, + 'pretty_formatting'=>1,'evaluate_expressions'=>0 } ); + # writing actions! + if ( @{$options->{actions}} ) + { + my $action_string = "\n\n## model actions ##\n"; + foreach my $action ( @{$options->{actions}} ) + { + $action_string .= "$action\n"; + } + $action_string .= "\n"; + print $FH $action_string; + } + close $FH; + + + print "done.\n"; + print "Wrote hybrid model to file $modelfile.\n"; + + + if ( $options->{execute} ) + { # execute actions + $BNGModel::GLOBAL_MODEL = $hybrid_model; + my $errors = []; + foreach my $action ( @{$options->{actions}} ) + { + my $action_string = "\$hybrid_model->$action"; + my $err = eval "$action_string"; + if ($@) { warn $@; } + if ($err) { push @$errors, $err; } + } + $BNGModel::GLOBAL_MODEL = $model; + if (@$errors) { return join "\n", $errors; } + } + + return ''; +} + + + +### +### +### + + +sub bifurcate +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + my @scanfiles = (); + my ($i,$j,$err); + + # don't reset concentrations after each run + $params->{reset_conc} = 0; + + # update user + printf "ACTION: bifurcate(par: %s, min: %s, max: %s, n_pts: %s, log: %s)\n", + (exists $params->{parameter} ? $params->{parameter} : "UNKNOWN"), + (exists $params->{par_min} ? $params->{par_min} : "UNKNOWN"), + (exists $params->{par_max} ? $params->{par_max} : "UNKNOWN"), + (exists $params->{n_scan_pts} ? $params->{n_scan_pts} : "UNKNOWN"), + (exists $params->{log_scale} ? $params->{log_scale} : 0); + + # forward scan + if (exists $params->{suffix}){ $params->{suffix} .= "_forward"; } + else{ $params->{suffix} = "forward"; } + $err = $model->parameter_scan( $params ); + if ($err){ return $err } + push @scanfiles, $params->{scanfile}; # 'outfile' param set in parameter_scan + + # backwards scan + $params->{suffix} =~ s/forward/backward/; + my $par_min = $params->{par_min}; + $params->{par_min} = $params->{par_max}; + $params->{par_max} = $par_min; + $err = $model->parameter_scan( $params ); + if ($err){ return $err } + push @scanfiles, $params->{scanfile}; # 'outfile' param set in parameter_scan + + # extract forward scan data + my @forward; + open FILE, $scanfiles[0] or die "Couldn't open file: $!"; + my $line = ; # first line + chomp $line; + $line =~ s/^\s*#\s+//; # remove leading # and whitespace + my @header = split('\s+',$line); # scan param + observable names + $i = 0; + while ($line = ){ + chomp $line; + $line =~ s/^\s*//; # remove leading whitespace + my @tmp = split('\s+',$line); + for ($j=0;$j < scalar(@tmp);$j++){ + $forward[$i][$j] = $tmp[$j]; + } + $i++; + } + close FILE; + + # extract backward scan data + my @backward; + open FILE, $scanfiles[1] or die "Couldn't open file: $!"; + $line = ; # first line + $i = 0; + while ($line = ){ + chomp $line; + $line =~ s/^\s*//; # remove leading whitespace + my @tmp = split('\s+',$line); + for ($j=0;$j < scalar(@tmp);$j++){ + $backward[$i][$j] = $tmp[$j]; + } + $i++; + } + close FILE; + + # generate one output file for each observable + my $prefix = $scanfiles[0]; + $prefix =~ s/_forward.scan$/_bifurcation_/; + for (my $j=1;$j < scalar(@header);$j++){ + open FILE, '>', ($prefix . $header[$j] . ".scan") or die "Couldn't open file: $!"; + printf FILE "# %+14s %+16s %+16s\n",$header[0],"$header[$j]_fwd","$header[$j]_bwd"; + for (my $i=0;$i < scalar(@forward);$i++){ + printf FILE "%16.8e %16.8e %16.8e\n",$forward[$i][0],$forward[$i][$j],$backward[scalar(@forward)-1-$i][$j]; + } + close FILE; + } + + # delete scan files and return + unlink @scanfiles; + return; +} + + + +### +### +### + + +sub parameter_scan +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + # define default params + my $default_params = { 'prefix' => $model->getOutputPrefix(), + 'log_scale' => 0, + 'reset_conc' => 1 + }; + + # copy default values for undefined keys + while ( my ($key, $val) = each %$default_params ) + { + unless ( defined $params->{$key} ) + { $params->{$key} = $val; } + } + + # If resetting concentrations, don't need to read in final state + # (important for NFsim simulations, where read can be expensive) + if ( $params->{'reset_conc'} ){ + $params->{'get_final_state'} = 0; + } + + # Output prefix + $params->{prefix} = $model->getOutputPrefix($params->{prefix}); + + # check for required parameters + unless ( defined $params->{parameter} ) + { return "Error in parameter_scan: 'parameter' is not defined."; } + + unless ( defined $params->{par_scan_vals} ){ + + unless ( defined $params->{par_min} ) + { return "Error in parameter_scan: 'par_min' must be defined if 'par_scan_vals' is not."; } + + unless ( defined $params->{par_max} ) + { return "Error in parameter_scan: 'par_max' must be defined if 'par_scan_vals' is not."; } + + unless ( defined $params->{n_scan_pts} ) + { return "Error in parameter_scan: 'n_scan_pts' must be defined if 'par_scan_vals' is not."; } + + if ($params->{par_max} == $params->{par_min}){ + if ($params->{n_scan_pts} < 1){ + return "Error in parameter_scan: 'n_scan_pts' must be >= 1 if 'par_max' = 'par_min'."; + } + } + elsif ($params->{n_scan_pts} <= 1){ + return "Error in parameter_scan: 'n_scan_pts' must be > 1 if 'par_max' != 'par_min'."; + } + } + + # defined min/max takes precedence over par_scan_vals + if ( defined $params->{par_min} and defined $params->{par_max} and defined $params->{n_scan_pts} ){ + # define parameter scan range + my $par_min = $params->{log_scale} ? log $params->{par_min} : $params->{par_min}; + my $par_max = $params->{log_scale} ? log $params->{par_max} : $params->{par_max}; + my $delta = ($par_max - $par_min) / ($params->{n_scan_pts} - 1); # note that this may be negative if par_max < par_min (not a problem) + + # add parameter values to 'par_scan_vals' + $params->{par_scan_vals} = (); + for ( my $k = 0; $k < $params->{n_scan_pts}; ++$k ){ + my $par_value = $par_min + $k*$delta; + if ( $params->{log_scale} ) + { $par_value = exp $par_value; } + push @{$params->{par_scan_vals}}, $par_value; + } + } + + # array of parameter scan values + my @par_scan_vals = @{$params->{par_scan_vals}}; + + # update user +# printf "ACTION: parameter_scan(par: $params->{parameter}, min: $params->{par_min}, max: $params->{par_max}, "; +# printf "n_pts: $params->{n_scan_pts}, log: $params->{log_scale})\n"; + printf "ACTION: parameter_scan( )"; + + # define basename for scan results + my $basename = $params->{prefix}; + if ( $params->{suffix} ) + { $basename .= "_" . $params->{suffix}; } + else + { $basename .= "_" . $params->{parameter}; } + + # define working directory for simulation data + my $workdir = $basename; + # define output file for parameter scan results + my $outfile = $basename . ".scan"; + # define file prefix for output results + my ($vol, $dir, $file_prefix) = File::Spec->splitpath( $basename ); + + # create working directory + if (-d $workdir) + { # delete working directory + my $all_files = File::Spec->catfile( ($workdir), '*' ); + unlink <$all_files>; + #system "rm -r $workdir"; + } + else + { mkdir $workdir; } + + # remember concentrations! + $model->saveConcentrations("SCAN"); + + # loop over scan points + for ( my $k = 0; $k < @par_scan_vals; ++$k ) + { + # define prefix + my $local_prefix = File::Spec->catfile( ($workdir), sprintf("%s_%05d", $file_prefix, $k+1) ); + + # define parameter value + my $par_value = $par_scan_vals[$k]; + + # set parameter + $model->setParameter( $params->{parameter}, $par_value ); + + # reset concentrations + if ( $params->{reset_conc} ){ + $model->resetConcentrations("SCAN"); + } + + # define local params + my $local_params; + %$local_params = %$params; + $local_params->{prefix} = $local_prefix; + delete $local_params->{suffix}; + + # run simulation + my $err = $model->simulate( $local_params ); + if ( $err ) + { # return error message + $err = "Error in parameter_scan (step " . ($k+1) . "): $err"; + return $err; + } + } + + # recover concentrations + if ( $params->{reset_conc} ){ + $model->resetConcentrations("SCAN"); + } + + # Extract last timepoint from each simulation and write to outfile + my $ofh; + unless ( open $ofh, '>', $outfile ) + { return "Error in parameter_scan: problem opening parameter scan output file $outfile"; } + + for ( my $k = 0; $k < @par_scan_vals; ++$k ) + { + my $par_value = $par_scan_vals[$k]; + + # Get data from gdat file + my $data_file = File::Spec->catfile( ($workdir), sprintf("%s_%05d.gdat", $file_prefix, $k+1) ); + print "Extracting observable trajectory from $data_file\n"; + my $ifh; + unless ( open $ifh,'<', $data_file ) + { return "Error in parameter_scan: problem opening observable file $data_file"; } + + # write header + if ( $k == 0 ) + { + my $headline = <$ifh>; + $headline =~ s/^\s*\#//; + my @headers = split ' ', $headline; + shift @headers; + printf $ofh "# %+14s", $params->{parameter}; + foreach my $header (@headers) + { + printf $ofh " %+16s", $header; + } + print $ofh "\n"; + } + + # get last line + my $lastline; + while ( my $linein = <$ifh> ) + { $lastline = $linein; } + + # close input file + close $ifh; + + # extract data and write to output file + my @data = split ' ', $lastline; + my $time = shift @data; + printf $ofh "%16.8e", $par_value; + foreach my $data ( @data ) + { + printf $ofh " %16.8e", $data; + } + print $ofh "\n"; + } + close $ofh; + + # return without error + $params->{scanfile} = $outfile; # in case another method needs this (e.g. 'bifurcate') + return; +} + + + +### +### +### + + + +sub LinearParameterSensitivity +{ + #This function will perform a brute force linear sensitivity analysis + #bumping one parameter at a time according to a user specified bump + #For each parameter, simulations are saved as: + #'netfile_paramname_suffix.(c)(g)dat', where netfile is the .net model file + #and paramname is the bumped parameter name, and c/gdat files have meaning as normal + + ###################### + # TODO: NOT IMPLEMENTED YET!! + #Additional files are written containing the raw sensitivity coefficients + #for each parameter bump + #format: 'netfile_paramname_suffix.(c)(g)sc' + #going across rows is increasing time + #going down columns is increasing species/observable index + #first row is time + #first column is species/observable index + ###################### + + #Starting time assumed to be 0 + + #Input Hash Elements: + #REQUIRED PARAMETERS + #net_file: the base .net model to work with; string; + #t_end: the end simulation time; real; + #OPTIONAL PARAMETERS + #bump: the percentage parameter bump; real; default 5% + #inp_ppert: model input parameter perturbations; hash{pnames=>array,pvalues=>array}; + #default empty + #inp_cpert: model input concentration perturbations; hash{cnames=>array,cvalues=>array}; + #default empty + #stochast: simulate_ssa (1) or simulate_ode (0) is used; boolean; default 0 (ode) + #CANNOT HANDLE simulate_ssa CURRENTLY + #sparse: use sparse methods for integration?; boolean; 1 + #atol: absolute tolerance for simulate_ode; real; 1e-8 + #rtol: relative tolerance for simulate_ode; real; 1e-8 + #init_equil: equilibrate the base .net model; boolean; default 1 (true) + #re_equil: equilibrate after each parameter bump but before simulation; boolean; default 1 (true) + #n_steps: the number of evenly spaced time points for sensitivity measures; integer; + #default 50 + #suffix: added to end of filename before extension; string; default "" + + #Variable Declaration and Initialization + use strict; + my $model; #the BNG model + my %params; #the input parameter hash table + my $net_file = ""; + my %inp_pert; + my $t_end; + my %readFileinputs; + my %simodeinputs; + my $simname; + my $basemodel = BNGModel->new(); + my $plist; + my $param_name; + my $param_value; + my $new_param_value; + my $pperts; + my $cperts; + my $pert_names; + my $pert_values; +# my $pert_names; +# my $pert_values; + my $newbumpmodel = BNGModel->new(); + my $foo; + my $i; + + #Initialize model and input parameters + + $model = shift; + my $params = shift; + + #Required params + if ( defined( $params->{net_file} ) ) { + $net_file = $params->{net_file}; + } + else { + $net_file = $model->getOutputPrefix(); + } + if ( defined( $params->{t_end} ) ) { + $t_end = $params->{t_end}; + } + else { + return ("t_end not defined"); + } + + #Optional params + my $bump = ( defined( $params->{bump} ) ) ? $params->{bump} : 5; + my $stochast = ( defined( $params->{stochast} ) ) ? $params->{stochast} : 0; + my $sparse = ( defined( $params->{sparse} ) ) ? $params->{sparse} : 1; + my $atol = ( defined( $params->{atol} ) ) ? $params->{atol} : 1e-8; + my $rtol = ( defined( $params->{rtol} ) ) ? $params->{rtol} : 1e-8; + my $init_equil = + ( defined( $params->{init_equil} ) ) ? $params->{init_equil} : 1; + my $t_equil = ( defined( $params->{t_equil} ) ) ? $params->{t_equil} : 1e6; + my $re_equil = ( defined( $params->{re_equil} ) ) ? $params->{re_equil} : 1; + my $n_steps = ( defined( $params->{n_steps} ) ) ? $params->{n_steps} : 50; + my $suffix = ( defined( $params->{suffix} ) ) ? $params->{suffix} : ""; + + #Run base case simulation + %readFileinputs = ( file => "$net_file.net" ); + $basemodel->readFile( \%readFileinputs ); + + #if initial equilibration is required + if ($init_equil) { + $simname = "_baseequil_"; + %simodeinputs = ( + prefix => "$net_file$simname$suffix", + t_end => $t_equil, + sparse => $sparse, + n_steps => $n_steps, + steady_state => 1, + atol => $atol, + rtol => $rtol + ); + $basemodel->simulate_ode( \%simodeinputs ); + } + $simname = "_basecase_"; + %simodeinputs = ( + prefix => "$net_file$simname$suffix", + t_end => $t_end, + sparse => $sparse, + n_steps => $n_steps, + steady_state => 0, + atol => $atol, + rtol => $rtol + ); + + #Implement input perturbations + if ( defined( $params->{inp_ppert} ) ) { + $pperts = $params->{inp_ppert}; + $pert_names = $pperts->{pnames}; + $pert_values = $pperts->{pvalues}; + $i = 0; + while ( $pert_names->[$i] ) { + $param_name = $pert_names->[$i]; + $param_value = $pert_values->[$i]; + $basemodel->setParameter( $param_name, $param_value ); + $i = $i + 1; + } + } + if ( defined( $params->{inp_cpert} ) ) { + $cperts = $params->{inp_cpert}; + $pert_names = $cperts->{cnames}; + $pert_values = $cperts->{cvalues}; + $i = 0; + while ( $pert_names->[$i] ) { + $param_name = $pert_names->[$i]; + $param_value = $pert_values->[$i]; + $basemodel->setConcentration( $param_name, $param_value ); + $i = $i + 1; + } + } + $basemodel->simulate_ode( \%simodeinputs ); + + $plist = $basemodel->ParamList; + + #For every parameter in the model + foreach my $model_param ( @{ $plist->Array } ) + { + $param_name = $model_param->Name; + $param_value = $model_param->evaluate(); + $new_param_value = $param_value * ( 1 + $bump / 100 ); + + #Get fresh model and bump parameter + $newbumpmodel->readFile( \%readFileinputs ); + $newbumpmodel->setParameter( $param_name, $new_param_value ); + + #Reequilibrate + if ($re_equil) { + $simname = "equil_${param_name}"; + %simodeinputs = ( prefix => "${net_file}_${simname}_${suffix}", + t_end => $t_equil, + sparse => $sparse, + n_steps => $n_steps, + steady_state => 1, + atol => $atol, + rtol => $rtol + ); + $newbumpmodel->simulate_ode( \%simodeinputs ); + } + + #Implement input and run simulation + $simname = $param_name; + %simodeinputs = ( + prefix => "${net_file}_${simname}_${suffix}", + t_end => $t_end, + sparse => $sparse, + n_steps => $n_steps, + steady_state => 0, + atol => $atol, + rtol => $rtol + ); + if ( defined( $params->{inp_ppert} ) ) { + $pperts = $params->{inp_ppert}; + $pert_names = $pperts->{pnames}; + $pert_values = $pperts->{pvalues}; + $i = 0; + while ( $pert_names->[$i] ) { + $param_name = $pert_names->[$i]; + $param_value = $pert_values->[$i]; + $newbumpmodel->setParameter( $param_name, $param_value ); + $i = $i + 1; + } + } + if ( defined( $params->{inp_cpert} ) ) { + $cperts = $params->{inp_cpert}; + $pert_names = $cperts->{cnames}; + $pert_values = $cperts->{cvalues}; + $i = 0; + while ( $pert_names->[$i] ) { + $param_name = $pert_names->[$i]; + $param_value = $pert_values->[$i]; + $newbumpmodel->setConcentration( $param_name, $param_value ); + $i = $i + 1; + } + } + $newbumpmodel->simulate_ode( \%simodeinputs ); + + #Evaluate sensitivities and write to file + + #Get ready for next bump + $newbumpmodel = BNGModel->new(); + } + + +} + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGMessages.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGMessages.pm new file mode 100644 index 000000000..c6e4a15d2 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGMessages.pm @@ -0,0 +1,46 @@ +package BNGMessages; +use strict; +use warnings; + +use Class::Struct; + +use Exporter 'import'; +our @EXPORT_OK = qw(error warning message); + +struct BNGMessages => { + errors=> '%', + messages=> '%', + warnings=> '%', + lasterror=> '$' +}; + +#begin error +sub error{ + my @msgs= @_; + print STDERR "ABORT: "; + for my $msg (@msgs){ + print STDERR $msg,"\n"; + } + exit(1); +} +#end error + +#begin warning +sub warning{ + my @msgs= @_; + print STDOUT "WARNING: "; + for my $msg (@msgs){ + print STDOUT $msg,"\n"; + } +} +#end warning + +#begin message +sub message{ + my @msgs= @_; + for my $msg (@msgs){ + print STDOUT $msg unless (BNGOptions::GetBNGOptions()->config->{silent}); + } +} +#end message +1; \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGModel.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGModel.pm new file mode 100644 index 000000000..ffae933ff --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGModel.pm @@ -0,0 +1,2534 @@ +package BNGModel; + +# BioNetGen : rule-based modeling language and simulation platform +# +# Copyright (C) 2006,2009,2012,2014 by +# +# James R. Faeder (faeder at pitt dot edu) +# Justin S. Hogg (justinshogg at gmail dot com) +# Leonard A. Harris (lh64 at cornell dot com) +# John A. P. Sekar (johnarul dot sekar at gmail dot com) +# Jose Juan Tapia (jjtapia at gmail dot com) +# Arshi Arora +# Dipak Barua +# +# This program is free software: you can redistribute it and/or modify +# it under the terms of the GNU General Public License as published by +# the Free Software Foundation, either version 3 of the License, or +# (at your option) any later version. +# +# This program is distributed in the hope that it will be useful, +# but WITHOUT ANY WARRANTY; without even the implied warranty of +# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the +# GNU General Public License for more details. +# +# You should have received a copy of the GNU General Public License +# along with this program. If not, see . + + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; +use File::Spec; +use File::Spec::Win32; +use POSIX ("floor", "ceil"); +use Scalar::Util ("looks_like_number"); +use Config; + +use Cwd; + +# BNGOutput contains BNGModel methods related to third-party output +# e.g. writeXML, writeSBML, writeMfile, writeMexfile, toSSC... +# Note that .NET and .BNGL writer methods are contained in THIS file. +use BNGOutput; + +# BNGAction contains BNGModel action methods +# e.g. simulate, simulate_pla, simulate_nf, parameter_scan, generate_hybrid_model... +# Note that some core actions are contained here: generate_network, setParameter, etc. +use BNGAction; + +# BNG Modules +use Cache; +use BNGUtils; +use MoleculeTypesList; +use ParamList; +use Function; +use Compartment; +use CompartmentList; +use SpeciesList; +use RxnRule; +use EnergyPattern; +use Observable; +use PopulationList; + + +# A place to store a reference to the current active model. +# Useful when other classes need to find the model. +$BNGModel::GLOBAL_MODEL = undef; + +# Global package variables +my $NO_EXEC = 0; # Prevents execution of functions to allow file syntax checking +my $HAVE_PS = 0; # Set to 0 for MS Windows systems with no ps command - disables + # reporting of memory usage at each iteration of network generation + +# Structure containing BioNetGen model data +struct BNGModel => +{ + Name => '$', + Time => '$', + Concentrations => '@', + MoleculeTypesList => 'MoleculeTypesList', + SpeciesList => 'SpeciesList', + SeedSpeciesList => 'SpeciesList', + RxnList => 'RxnList', + RxnRules => '@', + ParamList => 'ParamList', + Observables => '@', + EnergyPatterns => '@', # for energy BNG only: Holds a list of energy patterns + CompartmentList => 'CompartmentList', # list of reaction compartments (volumes and surfaces) + PopulationTypesList => 'MoleculeTypesList', # list of population molecule types + PopulationList => 'PopulationList', # list of population species + SubstanceUnits => '$', + UpdateNet => '$', # This variable is set to force update of NET file before simulation. + Version => '$', # Indicates set of version requirements- output to BNGL and NET files + Options => '%', # Options used to control behavior of model and associated methods + Params => '%', # run-time parameters (not to be saved) + ParameterCache => 'Cache', + ConcentrationCache => 'Cache', + VizGraphs => '$', +}; + + + +### +### +### + + + +# Initialize BNGModel data structures +sub initialize +{ + my $model = shift @_; + + $model->Name(''); + $model->Version(''); + $model->Time(0); + $model->UpdateNet(0); + $model->ParamList( ParamList->new() ); + $model->MoleculeTypesList( MoleculeTypesList->new('StrictTyping'=>0) ); + $model->PopulationTypesList( MoleculeTypesList->new('StrictTyping'=>0) ); + $model->PopulationList( PopulationList->new() ); + $model->CompartmentList( CompartmentList->new('Used'=>0) ); + $model->SpeciesList( SpeciesList->new() ); + $model->RxnList( RxnList->new('SpeciesList'=>$model->SpeciesList) ); + $model->SubstanceUnits(''); + $model->ConcentrationCache( Cache->new() ); + $model->ParameterCache( Cache->new() ); +} + + +sub setAsGlobalModel +{ + my $model = shift @_; + $BNGModel::GlobalModel = $model; +} + + +### +### +### + + +# read Model from file +# $err = $model->readModel({file=>FILENAME}) +sub readModel +{ + my $model = shift @_; + my $user_args = @_ ? shift @_ : {}; + + my %args = (); + # copy user_params into pass_params structures + while ( my ($key,$val) = each %$user_args ) + { $args{$key} = $val; } + + # writeFile will generate the output + return $model->readFile( \%args ); +} + + +# read Network from file +# $err = $model->readModel({file=>FILENAME}) +sub readNetwork +{ + my $model = shift @_; + my $user_args = @_ ? shift @_ : {}; + + my %args = (); + # copy user_params into pass_params structures + while ( my ($key,$val) = each %$user_args ) + { $args{$key} = $val; } + + # writeFile will generate the output + return $model->readFile( \%args ); +} + +sub readSBML +{ + my $model = shift @_; + my $filepath = shift @_; + unless ( -e $filepath ) + { return 1, "Could not find '$filepath'"; } + my ($vol, $dir, $filename) = File::Spec->splitpath( $filepath ); + $filename =~ s/\.xml//; + my $outfile = File::Spec->catpath('', $model->getOutputDir(), $filename.'.bngl'); + my $user_args = @_ ? shift @_ : {}; + + # Collect user arguments + my %args = (); + while ( my ($key,$val) = each %$user_args ) + { + $args{$key} = $val; +# printf "$key=>$val\n"; + } + + # Find program and save path to directory + my $program; + unless ( $program = findExec("sbmlTranslator") ) + { return 1, "Could not find executable 'sbmlTranslator'"; } + ($vol, $dir, my $bin) = File::Spec->splitpath( $program ); + my $bindir = File::Spec->catpath($vol, $dir); + + # Begin writing command: start with 'program' + my $cmd = $program; + $cmd .= ' -i "' . $filepath .'"'; + $cmd .= ' -o "' . $outfile . '"'; + if ($args{"atomize"}){ + $cmd .= ' -a'; + } + + # Run the translator + printf "SBML translation: $cmd\n"; + system($cmd); + + # Return full path to generated BNGL file + return 0, $outfile +} + + +# Read bionetgen data in blocks enclosed by begin param end param +# lines. Prevents overwriting of variables possible with eval. +# +# To do: +# 1. Receive a valid list of parameter names to be read +# 2. Check syntax of lines- this is currently done when parameter is +# handled. Some basic checks could be done here. +# +# Lines between begin and end commands are put into arrays with the name given +# by the block name +{ + + my ($filename, $line_number, $file_data); + my (@filename_stack, @line_number_stack, @file_data_stack, @params_stack); + my $level = -1; + my $MAX_LEVEL = 10; # Sets maximum level of allowed recursion + my %bngdata; + my $t_start; + my $stdout_handle; + + sub readFile + { + # get arguments + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + # supported blocks + my %blocks = ( + 'parameters' => 1, + 'compartments' => 1, + 'molecule types' => 1, + 'species' => 1, + 'seed species' => 1, + 'observables' => 1, + 'functions' => 1, + 'energy patterns' => 1, + 'population types' => 1, + 'population maps' => 1, + 'reaction rules' => 1, + 'reactions' => 1, + 'groups' => 1, + 'actions' => 1, + ); + + # user-specified list of blocks to read + if (exists $params->{blocks}){ + my %tmp; + foreach my $block (@{$params->{blocks}}){ + $tmp{$block} = 1; + } + foreach (keys %blocks){ + unless (exists $tmp{$_}){ + $blocks{$_} = 0; + } + } + } + + # a place for error messages + my $err; + + # get the filename + my $filename = exists $params->{file} ? $params->{file} : undef; + unless ( defined $filename ) + { # Filename argument is mandatory + $err = errgen( "'file' parameter is required for action readFile()" ); + goto EXIT; + } + + # if file path is relative, change Unix path to Windows path, and vice versa, + # based on OS (improves cross-platform portability --LAH) + if ( not File::Spec::Win32->file_name_is_absolute( $filename ) ){ + if ($Config{myarchname} =~ /MSWin32/) + { $filename =~ s/\//\\/g; } + else + { $filename =~ s/\\/\//g; } + } + + # increment level + ++$level; + if ($level > $MAX_LEVEL) + { + $err = errgen( "Recursion level exceeds maximum of $MAX_LEVEL" ); + goto EXIT; + } + + # Top level stuff + if ($level==0) + { + # get start time + $t_start = cpu_time(0); + + # set model update flag + $model->UpdateNet(1); + + # set model name + if ($model->Name eq '') + { + if ( $params->{basename} ) + { # set model name to basename + $model->Name( $params->{basename} ); + } + else + { # determine model basename from filename + my ($vol, $dir, $fn) = File::Spec->splitpath( $filename ); + + my $basename; + # file = basename.ext + if ( $fn =~ /^(.+)\.([^\.]+)$/ ) + { $basename = $1; } + # file = basename + elsif ( $fn =~ /^([^\.]+)$/ ) + { $basename = $1; } + # file = ??? + else + { $basename = $fn; } + + $model->Name($basename); + } + } + + # set model parameters + $model->Params($params); + + # set output directory + unless ( defined $model->Params->{output_dir} ) + { # default is current directory + $model->setOutputDir(); + } + + # set up log file, if needed + if ( $model->Params->{logging} ) + { + # generate logfile name + my $logfilename = $model->getOutputPrefix() . ".log" ; + # remember where to find STDOUT + unless( open $stdout_handle, ">&STDOUT" ) + { $err = "Problem finding handle for STDOUT: $!"; goto EXIT; } + # redirect STDOUT to logfile + unless ( open STDOUT, '>', $logfilename ) + { $err = "Problem redirecting STDOUT to logfile: $!";; goto EXIT; } + } + + # turn off output buffering on STDOUT + select STDOUT; $| = 1; + + # Say Hello to the user + printf "BioNetGen version %s\n", BNGversion(); + } + elsif ($level > 0) + { + # save state of previous level on stacks + push @filename_stack, $filename; + push @file_data_stack, $file_data; + push @line_number_stack, $line_number; + push @params_stack, $model->Params; + + # inherit params from previous level + $model->Params( {%{$model->Params}} ); + # overwrite any params that were explicitly changed + while ( my ($opt,$val) = each %$params ) + { $model->Params->{$opt} = $val; } + } + + # SBML translator + if ( $filename =~ /\.xml$/ ) + { + my $out; + ($err, $out) = $model->readSBML($filename,$model->Params); + if ($err){ + $err = $out; + goto EXIT; + } + $filename = $out + # Generated BNGL file will now be read in below + } + + # Read BNGL or NET file + if ( $filename =~ /\.bngl$/ || $filename =~ /\.net$/ ) + { + # Read BNG model data + print "Reading from file $filename (level $level)\n"; + unless( open FILE, '<', $filename ) + { + unless (File::Spec->file_name_is_absolute( $filename )){ + $filename = File::Spec->rel2abs( $filename ); + } + $err = "Couldn't read from file $filename: $!"; + goto EXIT; + } + # read all lines of the file into an array at $file_data + $file_data = []; + # close file + close FILE; + + + # Read data from file into data hash + $line_number = 0; + my $begin_model = 0; + my $in_model = 1; + while ( my $string = get_line() ) + { + # chop leading spaces + $string =~ s/^\s+//; + + if ( $string =~ /^begin\s+model\s*$/ ) + { + ++$begin_model; + if ( $begin_model > 1 ) + { + $err = errgen("Only one model definition allowed per file"); + goto EXIT; + } + $in_model = 1; + next; + } + elsif ( $string =~ /^end\s+model\s*$/ ) + { + unless ($in_model) + { + $err = errgen("end model encountered without enclosing begin model"); + goto EXIT; + } + $in_model = 0; + next; + } + + # Process multi-line block + if ( $string =~ s/^begin\s*// ) + { + # get block name + my $name = $string; + # Remove trailing white space + $name =~ s/\s*$//; + # Remove repeated white space + $name =~ s/\s+/ /g; + + unless ($in_model or ($name eq 'actions')) + { + $err = errgen("$name cannot be defined outside of a model"); + goto EXIT; + } + + # Read block data + my $block_dat; + ( $block_dat, $err ) = read_block_array($name); + if ($err) { goto EXIT; } +# $bngdata{$name} = 1; + + # Move on if block has been suppressed by the user + # (if the block name is not recognized, continue so an error will be thrown) + if (exists $blocks{$name} and $blocks{$name}==0) { next; } + + ### Read Parameters Block + if ( $name eq 'parameters' ) + { + # Read model parameters + my $plast = $model->ParamList->getNumParams(); + my ($entry, $lno); + foreach my $line ( @$block_dat ) + { + ($entry, $lno) = @$line; + $err = $model->ParamList->readString($entry); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + } + # check parameter list + if ( $err = $model->ParamList->check() ) + { + $err = errgen( $err, $lno ); + goto EXIT; + } + # sort parameters + if ( $err = $model->ParamList->sort() ) + { + $err = errgen( $err, $lno ); + goto EXIT; + } + # update user + printf "Read %d $name.\n", $model->ParamList->getNumParams() - $plast; + } + + + ### Read Functions Block + elsif ( $name eq 'functions' ) + { + # Model functions + my $nread = 0; + my ($entry, $lno); + foreach my $line ( @$block_dat ) + { + ($entry, $lno) = @{$line}; + my $fun = Function->new(); + $err = $fun->readString( $entry, $model ); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + ++$nread; + } + + # check paramlist for unresolved dependency, etc + # GIVE warning here, don't terminate! + if ( $err = $model->ParamList->check() ) + { + $err = errgen( $err, $lno ); + print "Warning: $err\n" + ." (if parameter is defined in a subsequent block,\n" + ." then this warning can be safely ignored.)\n"; + } + # update user + printf "Read %d ${name}.\n", $nread; + } + + + ### Read Molecule Types block + elsif ( $name eq 'molecule types' ) + { + # read MoleculeTypes + $model->MoleculeTypesList->StrictTyping(1); + foreach my $line ( @$block_dat ) + { + my ( $entry, $lno ) = @$line; + $err = $model->MoleculeTypesList->readString($entry); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + } + # update user + printf "Read %d molecule types.\n", $model->MoleculeTypesList->getNumMolTypes(); + } + + + ### Read Population Types block + elsif ( $name eq 'population types' ) + { + # read PopulationTypes + $model->PopulationTypesList->StrictTyping(1); + foreach my $line ( @$block_dat ) + { + my ( $entry, $lno ) = @$line; + $err = $model->PopulationTypesList->readString($entry); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + } + # update user + printf "Read %d population types.\n", $model->PopulationTypesList->getNumMolTypes(); + } + + + ### Read Population Maps block + elsif ( $name eq 'population maps' ) + { + unless ( $model->MoleculeTypesList->StrictTyping ) + { + $err = errgen("A $name block cannot be defined unless molecule types are defined explicitly"); + goto EXIT; + } + # read Population Maps + foreach my $line ( @$block_dat ) + { + my ($entry, $lno) = @$line; + $err = $model->PopulationList->readString($entry,$model); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + } + # update user + printf "Read %d population maps.\n", $model->PopulationList->getNumPopulations; + } + + + ### Read Compartments Block + elsif ( $name eq 'compartments' ) + { + # Read Compartments + my ($entry, $lno); + foreach my $line ( @$block_dat ) + { + ($entry, $lno) = @$line; + $err = $model->CompartmentList->readString( $entry, $model->ParamList ); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + } + # validate compartments + if ( $err = $model->CompartmentList->validate() ) + { + $err = errgen( $err, $lno ); + goto EXIT; + } + if ($model->CompartmentList->getNumCompartments() > 0){ + # set flag to indicate compartments are being used + $model->CompartmentList->Used(1); + # update user + printf "Read %d compartments.\n", $model->CompartmentList->getNumCompartments; + } + } + + + ### Read Species/Seed Species Block + elsif ( ($name eq 'species') or ($name eq 'seed species') ) + { + # read Species + foreach my $line ( @$block_dat ) + { + my ($entry, $lno) = @$line; + $err = $model->SpeciesList->readString( $entry, $model->ParamList, + $model->CompartmentList, + $model->MoleculeTypesList ); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + } + # update user + printf "Read %d species.\n", $model->SpeciesList->getNumSpecies(); + } + + + ### Read Reaction Rules Block + elsif ( $name eq 'reaction rules' ) + { + # Read reaction rules + my $nerr = 0; +# my $rrules = []; +# $model->RxnRules( $rrules ); + my $rrules = $model->RxnRules; + my $counter = 1; + foreach my $line ( @$block_dat ) + { + my ($entry, $lno) = @$line; + # create new rule + (my $rrs, $err) = RxnRule::newRxnRule( $entry, $model, $lno ); + if ($err) + { # some error encountered + $err = errgen( $err, $lno ); + printf "ERROR: $err\n"; + ++$nerr; + } + # check rule name (if given) + elsif ( $rrs->[0]->Name ){ + foreach my $r (@$rrules){ # loop over all existing rules + foreach my $x (@$r){ # consider forward and reverse (if exists) for existing rule (just to be safe) + if ( $rrs->[0]->Name eq $x->Name ){ # duplicate rule name found + $err = "Duplicate rule name detected (\"" . $rrs->[0]->Name . "\")."; + $err = errgen( $err, $lno ); + printf "ERROR: $err\n"; + ++$nerr; + last; + } + } + } + } + unless ($err) + { + # rule is ok + push @$rrules, $rrs; + + # give names, if not defined + unless ( $rrs->[0]->Name ) + { + #$rrs->[0]->Name( 'Rule' . scalar @$rrules ); + my $rname = '_R' . $counter++; + # avoid duplicate names (just to be safe) + for (my $i=0; $i < @$rrules-1; $i++){ + if ($rname eq @$rrules[$i]->[0]->Name){ # duplicate rule name + $rname = '_R' . $counter++; + $i = -1; # start over + } + } + $rrs->[0]->Name( $rname ); + } + if ( @$rrs > 1 ) + { + unless ($rrs->[1]->Name) + { + #$rrs->[1]->Name( 'Rule' . scalar @$rrules . 'r' ); + $rrs->[1]->Name( '_reverse_' . $rrs->[0]->Name); + } + } + } + if ($nerr) + { + $err = "Reaction rule list could not be read because of errors."; + goto EXIT; + } + } + # update user + printf "Read %d reaction rule(s).\n", scalar @{$model->RxnRules}; + } + + + ### Read Reactions Block + elsif ( $name eq 'reactions' ) + { + # Reactions (when reading NET file) + my $rlist = RxnList->new; + foreach my $line ( @{$block_dat} ) + { + my ( $entry, $lno ) = @{$line}; + $err = $rlist->readString( $entry, + $model->SpeciesList, + $model->ParamList ); + if ($err) { $err = errgen( $err, $lno ); goto EXIT; } + } + printf "Read %d reaction(s).\n", scalar( @{$block_dat} ); + $model->RxnList($rlist); + } + + + ### Read Groups Block + elsif ( $name eq 'groups' ) + { + my $iobs = 0; + if ( @{$model->Observables} ) + { # Associate groups with exisiting observables + # my $iobs = 0; + foreach my $line ( @$block_dat ) + { + my ($entry, $lno) = @$line; + + # split into tokens (note: using ' ' is different than / /, see perlfunc) + my @tokens = split ' ', $entry; + + # Skip first entry if it's an index + if ( $tokens[0] =~ /^\d+$/ ) { shift @tokens; } + + if ( $iobs >= @{$model->Observables} ) + { # more groups than observables! + $err = errgen( "More groups than observables", $lno ); + goto EXIT; + } + + # get observable + my $obs = $model->Observables->[$iobs]; + + # Check that Observable and Group names match + my $group_name = @tokens ? shift @tokens : ''; + unless ( $group_name eq $obs->Name ) + { + $err = errgen("Group named '$tokens[0]' is not compatible with any observable", $lno ); + goto EXIT; + } + + # get group weights + my @group_weights = split (/,/, $tokens[0]); + + # Zero the weights (TODO..) + @{$obs->Weights} = (0) x scalar @{$obs->Weights}; + my ($weight, $species_idx); + foreach my $component (@group_weights) + { + if ( $component =~ m/^(\d+)\*(\d+)$/ ) + { + $weight = $1; + $species_idx = $2; + } + elsif ( $component =~ m/^(\d+)$/ ) + { + $weight = 1; + $species_idx = $1; + } + else + { + $err = errgen( "Invalid group entry: $component", $lno ); + goto EXIT; + } + $obs->Weights->[$species_idx] += $weight; + } + ++$iobs; + } + } + else + { # create a dummy observable for each group + send_warning("Found 'groups' block before 'observables': creating observables."); + + # get the number of species + my $n_species = $model->SpeciesList->getNumSpecies(); + + #my $iobs = 0; + foreach my $line ( @$block_dat ) + { + my ($entry, $lno) = @$line; + + # split into tokens (note: using ' ' is different than / /, see perlfunc) + my @tokens = split ' ', $entry; + + # Skip first entry if it's an index + if ( $tokens[0] =~ /^\d+$/ ) { shift @tokens; } + + # Group name is next token + my $group_name = @tokens ? shift @tokens : ''; + unless ( $group_name =~ /^\w+$/ ) + { + $err = errgen("Invalid group name '$group_name'", $lno ); + goto EXIT; + } + + # create dummy observable + my $obs = Observable->new( Name=>$group_name, Patterns=>[], Weights=>[], Type=>"Molecule", Output=>1 ); + push @{$model->Observables}, $obs; + + # Add paramter to observable list + if ( $model->ParamList->set( $obs->Name, "0", 1, "Observable", $obs) ) + { + my $name = $obs->Name; + $err = errgen( "Observable name $name matches previously defined Observable or Parameter", $lno ); + goto EXIT; + } + + # get group weights + my @group_weights = ($tokens[0]) ? split( /,/ , $tokens[0] ) : (); + + # Zero the weights + @{$obs->Weights} = (0) x ($n_species+1); + my ($weight, $species_idx); + foreach my $component (@group_weights) + { + if ( $component =~ /^(\d+)\*(\d+)$/ ) + { + $weight = $1; + $species_idx = $2; + } + elsif ( $component =~ /^(\d+)$/ ) + { + $weight = 1; + $species_idx = $1; + } + else + { + $err = errgen( "Invalid group entry: $component", $lno ); + goto EXIT; + } + $obs->Weights->[$species_idx] += $weight; + } + ++$iobs; + } + } + # update user + printf "Read %d group(s).\n", $iobs; + } + + + ### Read Observables Block + elsif ( $name eq 'observables' ) + { + # Read observables + my ($entry, $lno ); + foreach my $line ( @$block_dat ) + { + ($entry, $lno ) = @$line; + my $obs = Observable->new(); + $err = $obs->readString($entry, $model); + if ($err) + { + $err = errgen( $err, $lno ); + goto EXIT; + } + push @{$model->Observables}, $obs; + } + + # check paramlist for unresolved dependency, etc + # GIVE warning here, don't terminate! + if ( $err = $model->ParamList->check() ) + { + $err = errgen( $err, $lno ); + print "Warning: $err\n" + ." (if parameter is defined in a subsequent block,\n" + ." then this warning can be safely ignored.)\n"; + } + # update user + printf "Read %d observable(s).\n", scalar @{$model->Observables}; + } + + + ### Read Energy Patterns Block + elsif ( $name eq 'energy patterns' ) + { + # read energy patterns + foreach my $line ( @$block_dat ) + { + my ($entry, $lno) = @$line; + my $epatt = EnergyPattern->new(); + $err = $epatt->readString( $entry, $model ); + if ($err) { $err = errgen($err, $lno); goto EXIT; } + push @{$model->EnergyPatterns}, $epatt; + } + # update + printf "Read %d energy patterns(s).\n", scalar @{$model->EnergyPatterns}; + + } + + + ### Read Actions Block + elsif ( $name eq 'actions' ) + { + if ($model->Params->{'skip_actions'}) + { + unless ($model->Params->{'action_skip_warn'}) + { send_warning( err_gen("Skipping actions") ); } + next; + } + # Read actions + foreach my $line ( @$block_dat ) + { + my ($entry, $lno) = @$line; + # Remove (and ignore) leading index from line + $entry =~ s/^\d+\s+//; + # Get action and options + my ($action, $options); + if ( $entry =~ /^\s*(\w+)\s*\((.*)\);?\s*$/ ) + { + $action = $1; + $options = $2; + # replace double quotes with single quotes so that Perl won't + # try to interpret special characters. + $options =~ s/"/'/g; + } + else + { + $err = "Line $entry does not appear to contain a command"; + $err = errgen( $err, $lno ); + } + + # TODO: validate action + # TODO: validate option syntax + + # Perform self-consistency checks before operations are performed on model + if ( $err = $model->ParamList->check() ) + { + $err = errgen($err); + goto EXIT; + } + + # execute action + my $command = sprintf "\$model->%s(%s);", $action, $options; + my $t_start = cpu_time(0); + $err = eval $command; + if ($@) { $err = errgen($@); goto EXIT; } + if ($err) { $err = errgen($err); goto EXIT; } + my $t_elapsed = cpu_time($t_start); + printf "CPU TIME: %s %.2f s.\n", $action, $t_elapsed; + } + } + + + ### Try to read any other Block type (probably an error) + else + { # exit + $err = errgen("Could not process block type '$name'"); + goto EXIT; + } + } + + elsif ( $string =~ /^\s*(setOption)\s*\((.*)\);?\s*$/ ) + { # special action: setOption(opts) + my $action = $1; + my $options = $2; + + # Perform self-consistency checks before operations are performed on model + if ( $err = $model->ParamList->check() ) + { $err = errgen($err); goto EXIT; } + + # call to methods associated with $model + my $command = '$model->' . $action . '(' . $options . ');'; + $err = eval $command; + if ($@) { $err = errgen($@); goto EXIT; } + if ($err) { $err = errgen($err); goto EXIT; } + } + + elsif ( $string =~ s/^\s*(parameter|param|par)\s+//i ) + { # Define a parameter outside of the Parameter block + unless ($in_model) + { + $err = errgen("Parameter cannot be defined outside of a model"); + goto EXIT; + } + # read parameter + $err = $model->ParamList->readString($string); + if ($err) { $err = errgen($err); goto EXIT; } + } + + elsif ( $string =~ /^\s*(\w+)\s*\((.*)\);?\s*$/ ) + { # execute an Action: "action(options)" + my $action = $1; + my $options = $2; + # replace double quotes with single quotes so that Perl won't + # try to interpret special characters. + $options =~ s/"/'/g; + + if ($model->Params->{'skip_actions'}) + { + unless ($model->Params->{'action_skip_warn'}) + { send_warning( errgen("Skipping actions") ); } + next; + } + + # Perform self-consistency checks before operations are performed on model + if ( $err = $model->ParamList->check() ) + { + $err = errgen($err); + goto EXIT; + } + + # execute action + my $command = sprintf "\$model->%s(%s);", $action, $options; + my $t_start = cpu_time(0); + $err = eval $command; + if ($@) { $err = errgen($@); goto EXIT; } + if ($err) { $err = errgen($err); goto EXIT; } + my $t_elapsed = cpu_time($t_start); + printf "CPU TIME: %s %.2f s.\n", $action, $t_elapsed; + } + else + { # Try to execute general PERL code (Dangerous!!) + if ( $model->Params->{allow_perl} ) + { + # General Perl code + eval $string; + if ($@) { $err = errgen($@); goto EXIT; } + } + else + { + send_warning( errgen("Unidentified input! Will not attempt to execute as Perl.") ); + next; + } + } + } + } # end read BNGL or NET + else{ + printf "$filename\n"; + $filename =~ /(\.\w+)$/; + $err = errgen("Cannot read file $filename. Unknown file extension '$1'."); + goto EXIT; + } + + EXIT: + unless ($err) + { + # if we're back at level 0, perform any required actions + if ($level == 0) + { + if ( $model->Params->{'write_xml'} ) + { $model->writeXML(); } + + if ( $model->Params->{'generate_network'} ) + { $model->generate_network({'overwrite'=>1}); } + + if ( $model->Params->{'write_mfile'} ) + { $model->writeMfile(); } + + if ( $model->Params->{'write_sbml'} ) + { $model->writeSBML(); } + } + + # indicate that we're finished + print "Finished processing file $filename.\n"; + if ($level == 0) + { # write time info + printf "CPU TIME: total %.2f s.\n", cpu_time($t_start); + # restore STDOUT + if ($params->{logging}) + { + unless( open STDOUT, ">&", $stdout_handle ) + { $err = "Problem restoring STDOUT: $!\n"; } + } + } + } + + if ($level > 0) + { # retrieve state of previous level from stack + $filename = pop @filename_stack; + $file_data = pop @file_data_stack; + $line_number = pop @line_number_stack; + $model->Params( pop @params_stack ); + } + # drop a level + --$level; + # return with any error messages + return $err; + } + + ### + ### + + sub read_block_array + { + my $name = shift @_; + my @array = (); + + my $got_end = 0; + while ( $_ = get_line() ) + { + # Look for end of block or errors + if ( s/^\s*end\s+// ) + { + my $ename = $_; + $ename =~ s/\s*$//; + $ename =~ s/\s+/ /g; + if ( $ename ne $name ) + { + return ( [], errgen("end $ename does not match begin $name") ); + } + else + { + $got_end = 1; + #print "end at $line_number\n"; + last; + } + } + elsif ( /^\s*begin\s*/ ) + { + return [], errgen("begin block before end of previous block $name"); + } + + # Add declarations from current line + push @array, [$_, $line_number]; + + #print "$_ $line_number\n"; + } + + unless ($got_end) + { return [], errgen("begin $name has no matching end $name"); } + + return [@array]; + } + + ### + ### + + sub errgen + { + my $err = shift @_; + my $lno = @_ ? shift @_ : $line_number; + $err =~ s/[*]/\*/g; + my $reterr = sprintf "%s\n at line $lno", $err; + if (defined $filename) { $reterr .= " of file '$filename'"; } + return $reterr; + } + + ### + ### + + sub get_line + { + my $line; + while ( $line = shift @$file_data ) + { + ++$line_number; + chomp $line; # remove newline character + $line =~ s/\#.*$//; # remove comments + next unless ($line =~ /\S+/); # skip blank lines + while ( $line =~ s/\\\s*$// ) + { # line continuations "\" + last unless (@$file_data); # end if there are no more lines + ++$line_number; + my $nline = shift @$file_data; + chomp $nline; + $nline =~ s/\#.*$//; # remove comments + $line .= $nline; # append to previous line + } + last; + } + return $line; + } + + # END of readFile method +} + + + +### +### +### + + + +# write Model to file (default is BNGL format) +# $err = $model->writeModel({opt=>val,..}) +sub writeModel +{ + use strict; + use warnings; + + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + my %params = ( + 'evaluate_expressions' => 0, + 'format' => 'bngl', + 'include_model' => 1, + 'include_network' => 0, + 'overwrite' => 0, + 'pretty_formatting' => 1, + ); + + # copy user_params into pass_params structures + while ( my ($key,$val) = each %$user_params ) + { $params{$key} = $val; } + + # writeFile will generate the output + return $model->writeFile( \%params ); +} + + +# write Network in NET format +# $err = $model->writeNetwork({opt=>val,..}) +sub writeNetwork +{ + use strict; + use warnings; + + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + my %params = ( + 'evaluate_expressions' => 0, + 'format' => 'net', + 'include_model' => 0, + 'include_network' => 1, + 'overwrite' => 0, + 'pretty_formatting' => 0, + ); + + # copy user_params into pass_params structures + while ( my ($key,$val) = each %$user_params ) + { $params{$key} = $val; } + + # writeFile will generate the output + return $model->writeFile( \%params ); +} + + +# Write Reaction Network to .NET file +# This action will be Deprecated! writeModel and writeNetwork should be used instead +sub writeNET +{ + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + # default parameters + my %params = ( + 'evaluate_expressions' => 1, + 'format' => 'net', + 'include_model' => 1, + 'include_network' => 1, + 'overwrite' => 1, + 'pretty_formatting' => 0, + 'TextReaction' => 0, + 'TextSpecies' => 1, + ); + + # get any user parameters + while ( my ($key,$val) = each %$user_params ) + { $params{$key} = $val; } + + # call writeFile to output the network + return $model->writeFile( \%params ); +} + + +# This is a general method for writing the model and/or network to a file in various formats. +# (This method does the heavy lifting for writeModel and writeNetwork) +# +# $err = $model->writeFile({OPT=>VAL,..}) +# +# OPTIONS: +# evaluate_expressions => 0,1 : evaluate math expressions output as numbers (default=0). +# format => "FORMAT" : select output format, where FORMAT=bngl,net,xml,sbml,ssc (default=net). +# include_model => 0,1 : include model blocks in output file (default=1). +# include_network => 0,1 : include network blocks in output file (default=1). +# overwrite => 0,1 : allow writeFile to overwrite exisiting files (default=0). +# prefix => "string" : set prefix of output file name (default=outdir/MODELNAME). +# pretty_formatting => 0,1 : write output in "pretty" form (default=0). +# suffix => "string" : set suffix of output file name (default=NONE). +# TextReaction => 0,1 : write reactions as BNGL strings (default=0). +# TextSpecies => 0,1 : write species as BNGL string (default=1). +# +# TODO: set up additional formats: SBML, SSC, etc. +sub writeFile +{ + use strict; + use warnings; + + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + my %params = ( + 'evaluate_expressions' => 0, + 'format' => 'net', + 'include_model' => 1, + 'include_network' => 1, + 'overwrite' => 1, + 'prefix' => $model->getOutputPrefix(), + 'pretty_formatting' => 1, + 'suffix' => '', + 'TextReaction' => 0, + 'TextSpecies' => 1, + ); + + # change this to a constant? + my %allowed_formats = ( 'net'=>1, 'bngl'=>1, 'sbml'=>0, 'xml'=>1, 'ssc'=>0 ); + + # copy user_params into params and pass_params structures + foreach my $key ( keys %$user_params ) + { + my $val = $user_params->{$key}; + if ( exists $params{$key} ) + { $params{$key} = $val; } + else + { die "writeFile(): Unrecognized option parameter $key."; } + } + + # check if format is allowed + unless ( $allowed_formats{ $params{'format'} } ) + { + return sprintf( "writeFile() does not currently support '%s' format.", $params{'format'} ); + } + + # check if there's anything to write + unless ( $params{'include_model'} or $params{'include_network'} ) + { + return "writeFile() has nothing to write! Include model or network and try again."; + } + + # check for reactions if we're writing the network + if ( $params{include_network} ) + { + if ( @{$model->RxnList->Array} == 0 ) + { + return "writeFile() was asked to write the network, but no reactions were found.\n" + ."Did you remember to call generate_network() before writing network output?\n"; + } + } + + # do nothing if we're not executing actions + return undef if $NO_EXEC; + + ## Execute the Action ## + # first, build output filename + my $file = $params{prefix}; + unless ( $params{suffix} eq '' ) + { $file .= "_$params{suffix}"; } + $file .= ".$params{format}"; + + # now check if we're overwriting an existing file + if ( -e $file ) + { + if ( $params{overwrite} ) + { + send_warning("writeFile(): Overwriting existing file $file."); + unlink $file; + } + else + { return "writeFile(): file $file exists. Set option overwrite=>1 to overwrite."; } + } + + # make a string that describes outputs to user + my @outputs; + if ( $params{'include_model'} ) + { push @outputs, "model"; } + if ( $params{'include_network'} ) + { push @outputs, "network"; } + my $output = join " and ", @outputs; + + # get file output in string format + my $file_string; + if ( $params{'format'} eq 'net' ) + { # write NET format + $file_string = $model->writeBNGL( \%params ); + } + elsif ( $params{'format'} eq 'bngl' ) + { # write BNGL format + $file_string = $model->writeBNGL( \%params ); + } + elsif ( $params{'format'} eq 'xml' ) + { # write XML format + $file_string = $model->toXML( \%params ); + } + + # write the string to file + my $FH; + open($FH, '>', $file) or return "Couldn't write to $file: $!\n"; + print $FH $file_string; + close $FH; + + # all done + print sprintf( "Wrote %s in %s format to %s.\n", $output, $params{'format'}, $file); + return undef; +} + + +# Write Model to a BNGL formatted string. +# This method returns a string and does NOT write to file. +# (also writes reaction network, if it exists) +sub writeBNGL +{ + use strict; + use warnings; + + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + # Default parameters required by this method. + # NOTE: since this method is not a user action, we don't need to check parameters. + # Instead, we assume the programmers call this method with valid options. + my %params = ( + 'convert_intensive_to_extensive_units' => 1, + 'evaluate_expressions' => 0, + 'format' => 'net', + 'include_model' => 1, + 'include_network' => 1, + 'pretty_formatting' => 1, + 'TextReaction' => 0, + 'TextSpecies' => 1, + ); + + # get any user parameters + while ( my ($key,$val) = each %$user_params ) + { $params{$key} = $val; } + + return '' if $NO_EXEC; + + + # !!! Begin writing file !!! + my $out = ''; + + # Header + my $version = BNGversion(); + my $codename = BNGcodename(); + $out .= "# Created by BioNetGen ${version}-${codename}\n"; + + # Version requirements + unless ( $model->Version eq '' ) + { $out .= sprintf "version(\"%s\")\n", $model->Version; } + + # Options + while ( my ($opt,$val) = each %{$model->Options} ) + { + next if ( $opt eq 'prefix' ); # don't write prefix + next if ( $opt eq 'suffix' ); # don't write suffix + $out .= "setOption(\"$opt\",\"$val\")\n"; + } + + # Units + unless ($model->SubstanceUnits eq '') + { $out .= sprintf "substanceUnits(\"%s\")\n", $model->SubstanceUnits; } + + # Begin Model (BNGL only) + $out .= "\nbegin model\n" if ( $params{'format'} eq 'bngl' and $params{'pretty_formatting'} ); + + # Parameters + $out .= $model->ParamList->writeBNGL( \%params ); + + # Model blocks + if ( $params{'include_model'} ) + { + # Compartments + if ( defined $model->CompartmentList and @{$model->CompartmentList->Array} ) + { $out .= $model->CompartmentList->toString( $model->ParamList ); } + + # MoleculeTypes + if ( $model->MoleculeTypesList->StrictTyping ) + { $out .= $model->MoleculeTypesList->writeBNGL( \%params ); } + + # Observables + if ( @{$model->Observables} ) + { + # find max length of observable name + my $max_length = 0; + foreach my $obs ( @{$model->Observables} ) + { + $max_length = ( length $obs->Name > $max_length ) ? length $obs->Name : $max_length; + } + + $out .= "begin observables\n"; + my $io = 1; + foreach my $obs ( @{$model->Observables} ) + { + if ( $params{'pretty_formatting'} ) + { # no observable index + $out .= sprintf " %s\n", $obs->toString($max_length); + } + else + { # include index + $out .= sprintf "%5d %s\n", $io, $obs->toString(); + } + ++$io; + } + $out .= "end observables\n"; + } + + # Energy Patterns + if ( @{$model->EnergyPatterns} ) + { + $out .= "begin energy patterns\n"; + my $io = 1; + foreach my $epatt ( @{ $model->EnergyPatterns } ) + { + if ( $params{'pretty_formatting'} ) + { # no energy pattern index + $out .= sprintf " %s\n", $epatt->toString($model->ParamList); + } + else + { # include index + $out .= sprintf "%5d %s\n", $io, $epatt->toString($model->ParamList); + } + + ++$io; + }; + $out .= "end energy patterns\n"; + } + } + + # Functions + $out .= $model->ParamList->writeFunctions( \%params ); + + # Species + $out .= $model->SpeciesList->writeBNGL( $model->Concentrations, $model->ParamList, \%params ); + + + # Model Blocks + if ( $params{include_model} ) + { + # Reaction rules + $out .= "begin reaction rules\n"; + { + my $irxn = 1; + foreach my $rset ( @{$model->RxnRules} ) + { + my $rreverse = ( @$rset > 1 ) ? $rset->[1] : undef; + + # write BNGL rule + $out .= sprintf " %s\n", $rset->[0]->toString($rreverse); + + # write actions + if ( $params{'pretty_formatting'} ) + { # pretty, don't write actions + # do nothing! + } + else + { # write actions + $out .= $rset->[0]->listActions(); + if ( defined $rreverse ) + { + $out .= " # Reverse\n"; + $out .= $rset->[1]->listActions(); + } + } + ++$irxn; + } + } + $out .= "end reaction rules\n"; + } + + # Network blocks + if ( $params{'include_network'} ) + { + # Reactions + if ( $params{'TextReaction'} ) + { print "Writing full species names in reactions.\n"; } + $out .= $model->RxnList->writeBNGL( \%params, $model->ParamList ); + + # Groups + if ( @{$model->Observables} ) + { + $out .= "begin groups\n"; + my $io = 1; + foreach my $obs ( @{$model->Observables} ) + { + $out .= sprintf "%5d %s\n", $io, $obs->toGroupString( $model->SpeciesList ); + ++$io; + } + $out .= "end groups\n"; + } + } + + # End Model (BNGL only) + $out .= "end model\n" if ( $params{'format'} eq 'bngl' and $params{'pretty_formatting'} ); + + return $out; +} + + + +### +### +### + + + +# Syntax +# setOption(name,value,name,value,...) Set option value pairs +# First call will cause initialization with default values. +sub setOption +{ + my $model = shift @_; + my $err = ''; + + # Process options + while (@_) + { + my $arg = shift @_; + unless (@_) { return "No value specified for option $arg"; } + my $val = shift @_; + + # TODO: print arg and val to user? + + if ( $arg eq "SpeciesLabel" ) + { + # SpeciesLabel method can only be changed prior to reading species. + # Otherwise, inconsistent behavior could arise from changing the + # labeling method. + if ( $model->SpeciesList->size() ) + { return "$arg option can only be changed prior to defining species."; } + $err = SpeciesGraph::setSpeciesLabel($val); + if ($err) { return $err; } + $model->Options->{$arg} = $val; + } + elsif ( $arg eq "energyBNG" ) + { # enable energy mode + send_warning("The energyBNG option is now deprecated (energy features available by default)."); + } + elsif ( $arg eq "NumberPerQuantityUnit" ) + { # set conversion from quantity units to pure numbers + # TODO: allow this to be a parameter? + $model->Options->{$arg} = $val; + } + elsif ( $arg eq "MoleculesObservables" ) + { # set molecules observables mode + unless ($val eq "CountUnique" or $val eq "CountAll") + { return "Invalid option for or $arg (valid options are 'CountUnique' and 'CountAll')"; } + $model->Options->{$arg} = $val; + } + elsif ( $arg eq "SpeciesObservables" ) + { # set species observables mode + unless ($val eq "CountUnique" or $val eq "CountAll") + { return "Invalid option for or $arg (valid options are 'CountUnique' and 'CountAll')"; } + $model->Options->{$arg} = $val; + } + else + { + return "Unrecognized option $arg in setOption"; + } + } + + return ''; +} + + +sub substanceUnits +{ + my $model = shift @_; + my $units = shift @_; + + my $ucommand = ""; + if ( $units =~ /^conc/i ) { + $ucommand = "Concentration"; + } + elsif ( $units =~ /^num/i ) { + $ucommand = "Number"; + } + else { + return "Invalid argument to subtanceUnits $units: valid arguments are Number and Concentration"; + } + + print "SubstanceUnits set to $ucommand.\n"; + $model->SubstanceUnits($ucommand); + return ''; +} + + +sub setVolume +{ + my $model = shift @_; + my $compartment_name = shift @_; + my $value = shift @_; + + return $model->CompartmentList->setVolume( $compartment_name, $value ); +} + + + +### +### +### + + + +sub setParameter +{ + my $model = shift @_; + my $pname = shift @_; + my $value = shift @_; + + return '' if $NO_EXEC; + + my $plist = $model->ParamList; + my ($param, $err); + + # Error if parameter doesn't exist + ( $param, $err ) = $plist->lookup($pname); + if ($err) { return ($err) } + + # Read expression + my $expr = Expression->new(); + my $estring = "$pname=$value"; + if ( $err = $expr->readString( \$estring, $plist ) ) { return $err; } + + # Set flag to update netfile when it's used + $model->UpdateNet(1); + + printf "Set parameter %s to value %s\n", $pname, $expr->evaluate($plist); + return ''; +} + + +# Save the current parameter definitions. +# Optionally specify a label to associate with the saved parameters. +sub saveParameters +{ + my $model = shift @_; + my $label = @_ ? shift @_ : Cache::DEFAULT_LABEL; + + return '' if $NO_EXEC; + + # copy paramList (exclude non-constant types) + my $paramlist = $model->ParamList->copyConstant(); + + # put saved concentration into cache + $model->ParameterCache->cache($paramlist,$label); + # Send message to user + printf "Saved current parameters with label '%s'\n", $label; + return undef; +} + + +# Reset parameters to saved defintions. +# Optionally specify a label used to find the saved parameters +sub resetParameters +{ + my $model = shift @_; + my $label = @_ ? shift @_ : Cache::DEFAULT_LABEL; + + return '' if $NO_EXEC; + + my $saved_paramlist = $model->ParameterCache->browse($label); + + unless (defined $saved_paramlist) + { return "resetParameters(): cannot find saved parameters"; } + + unless (ref $saved_paramlist eq 'ParamList') + { return "resetParameters(): problem retrieving saved parameters"; } + + # copy saved parameters into main ParamList + my $err; + foreach my $param ( @{$saved_paramlist->Array} ) + { + $err = $model->ParamList->add( $param ); + if ($err) { return "resetParameters(): problem resetting parameters ($err)"; } + } + + # Set flag to update netfile when it's used + $model->UpdateNet(1); + + # Send message to user + printf "Reloaded parameters saved with label '%s'\n", $label; + # all done + return undef; +} + + + +### +### +### + + + +# Set the concentration of a species to specified value. +# Value may be a number or a parameter. +sub setConcentration +{ + my $model = shift @_; + my $sname = shift @_; + my $value = shift @_; + + return '' if $NO_EXEC; + + my $plist = $model->ParamList; + my $err; + + # SpeciesGraph specified by $sname + my $sg = SpeciesGraph->new; + $err = $sg->readString( \$sname, $model->CompartmentList, 1, '', $model->MoleculeTypesList ); + if ($err) { return $err; } + + # Should check that this SG specifies a complete species, otherwise + # may match a number of species. + + # Find matching species + my $spec; + unless ( $spec = $model->SpeciesList->lookup($sg) ) + { + $err = sprintf "Species %s not found in SpeciesList", $sg->toString(); + return $err; + } + + # Read expression + my $expr = Expression->new(); + my $estring = $value; + if ( my $err = $expr->readString( \$estring, $plist ) ){ + return '', $err; + } + + # Evaluate observable and function names to values and reset + # the expression. Don't do this for parameters so that parameter + # scans can be run. + my $estring2 = $value; + my $variables = $expr->getVariables($plist); + foreach my $var ($variables->{'Observable'}){ # Observables + foreach my $name (keys %{$var}){ + my $val = $plist->evaluate($name); + $estring2 =~ (s/$name/$val/g); + } + } + foreach my $var ($variables->{'Function'}){ # Functions + foreach my $name (keys %{$var}){ + my $val = $plist->evaluate($name); + $estring2 =~ (s/$name(\(\))?/$val/g); + } + } + if ( my $err = $expr->readString( \$estring2, $plist ) ){ + return '', $err; + } + + # Either evaluate expression or create a new one with prefix 'NewConc' + my $conc; # = $expr->evaluate($plist); + if ( $expr->Type eq 'NUM' ){ + $conc = $expr->evaluate(); + } + else{ + $conc = $expr->getName( $plist, 'NewConc' ); + } + + # load Concentration array (if not already done) + $model->SpeciesList->checkOrInitConcentrations( $model->Concentrations ); + + # set concentration + $model->Concentrations->[$spec->Index - 1] = $conc; + + # Set flag to update netfile when it's used + $model->UpdateNet(1); + + printf "Set concentration of species %s to value %s\n", $spec->SpeciesGraph->StringExact, + ($expr->Type eq 'NUM' ? $conc : $expr->toString()); + return undef; +} + + +# Add concentration to a species. +# Value may be a number or a parameter. +sub addConcentration +{ + my $model = shift @_; + my $sname = shift @_; + my $value = shift @_; + + return '' if $NO_EXEC; + + my $plist = $model->ParamList; + my $err; + + # SpeciesGraph specified by $sname + my $sg = SpeciesGraph->new; + $err = $sg->readString( \$sname, $model->CompartmentList, 1, '', $model->MoleculeTypesList ); + if ($err) { return $err; } + + # Should check that this SG specifies a complete species, otherwise + # may match a number of species. + + # Find matching species + my $spec; + unless ( $spec = $model->SpeciesList->lookup($sg) ) + { + $err = sprintf "Species %s not found in SpeciesList", $sg->toString(); + return $err; + } + + # Read expression + my $expr = Expression->new(); + my $estring = $value; + if ( my $err = $expr->readString( \$estring, $plist ) ) + { + return ( '', $err ); + } + my $add_conc = $expr->evaluate($plist); + + # load Concentration array (if not already done) + $model->SpeciesList->checkOrInitConcentrations( $model->Concentrations ); + + # Add original concentration + my $orig_conc = $model->Concentrations->[$spec->Index - 1]; + unless ( isReal($orig_conc) ) + { # evaluate parameter + $orig_conc = $plist->evaluate($spec->Concentration); + } + my $conc = $add_conc + $orig_conc; + + # set new concentration + $model->Concentrations->[$spec->Index - 1] = $conc; + + # Set flag to update netfile when it's used + $model->UpdateNet(1); + + printf "Add %s counts (or concentration units) to species %s for total of %s\n", + $add_conc, $spec->SpeciesGraph->StringExact, $conc; + return undef; +} + + +# Save the current species concentrations. +# Optionally specify a label to associate with the saved state. +sub saveConcentrations +{ + my $model = shift @_; + my $label = @_ ? shift @_ : Cache::DEFAULT_LABEL; + + return '' if $NO_EXEC; + + # create new concentration array + my $conc = []; + if (@{$model->Concentrations}) + { # copy concentration from primary concentration array + @$conc = @{$model->Concentrations}; + } + else + { # if that's not defined, copy directly from SpeciesList + @$conc = map {$_->Concentration} @{$model->SpeciesList->Array}; + } + # put saved concentration into cache + $model->ConcentrationCache->cache($conc,$label); + print "Saved current species concentrations with label \"$label\"\n"; + return undef; +} + + +# Reset species concentrations to saved values. +# Optionally specify a label used to find the saved concentrations +sub resetConcentrations +{ + my $model = shift @_; + my $label = @_ ? shift @_ : Cache::DEFAULT_LABEL; + + return '' if $NO_EXEC; + + # lookup up concentrations in the cashe + my $saved_conc = $model->ConcentrationCache->browse($label); + + my $conc; + if ( (defined $saved_conc) and (ref $saved_conc eq 'ARRAY') ) + { # get a copy of the values (don't want to mess with originals) + @$conc = @$saved_conc; + } + elsif ( !(defined $saved_conc) ) + { # didn't find anything in the cache ... + if ( $label eq Cache::DEFAULT_LABEL ) + { # if we were looking for default values, get them directly from the species objects ... + @$conc = map {$_->Concentration} @{$model->SpeciesList->Array}; + } + else + { # otherwise return an error + return "resetConcentrations(): cannot find saved concentrations with label \"$label\""; + } + } + else + { # cache returned unexpected reference type + return "resetConcentrations(): some problem retrieving saved concentrations"; + } + + if ( @$conc > @{$model->SpeciesList->Array} ) + { # this case is not well-defined + return "resetConcentrations(): length of concentration vector is larger than the number of species"; + } + elsif ( @$conc < @{$model->SpeciesList->Array} ) + { # pad with zeros + my $n_zeros = @{$model->SpeciesList->Array} - @$conc; + push @$conc, (0) x $n_zeros; + } + + # finally, set concentrations to the saved values + $model->Concentrations($conc); + # Set flag to update netfile when it's used + $model->UpdateNet(1); + # all done + print "Reset species concentrations to \"$label\" saved values.\n"; + return undef; +} + + + +### +### +### + + + +sub setModelName +{ + my $model = shift @_; + my $name = shift @_; + + $model->Name($name); + return ''; +} + + +### +### +### + + + +# Function to require the version conform to specified requirement +# Syntax: version(string); +# string = major[.minor][.dist][+-][codename] +# +# major, minor, and dist. indicate the major, minor, and distribution number +# respectively against which the BioNetGen version numbers will be compared. +# + indicates version should be the specified version or later (default) +# - indicates version should be the specified version or earlier +sub version +{ + my $model = shift @_; + my $vstring = shift @_; + + return '' if $NO_EXEC; + + if (@_) + { # complain about too many arguments + return "Version called with too many arguments."; + } + + # extract version and codename + my ($version, $relation, $codename) = ( $vstring =~ /^(\d+\.\d+\.\d+)([+-]?)\s*(\w*)/ ); + + unless ( defined $version ) + { # complain that version is invalid + return "version argument '$vstring' has invalid format (make sure argument is enclosed in double quotes \"\")."; + } + + if ( $relation eq "" ) + { # default relation is "+" + $relation = "+"; + } + + my $bng_version = BNGversion(); + if ( $bng_version eq 'UNKNOWN' ) + { # complain that BNG version is unknown + return "BNG version is UNKNOWN!"; + } + + # compare versions (returns -1 if version < bng_version) + my $comp = compareVersions($version,$bng_version); + + # is active BNG version suitable? + if ( $relation eq '+' and $comp == 1 ) + { # BNG version is less than minimum required! + return "Requested BioNetGen version $version or greater. Active version is $bng_version."; + } + elsif ( $relation eq '-' and $comp == -1 ) + { # BNG version is greater than maximum allowed! + return "Requested BioNetGen version $version or lesser. Active version is $bng_version."; + } + + # check codename + unless ($codename eq "") + { + my $bng_codename = BNGcodename(); + unless ( $codename eq $bng_codename ) + { + return "Requested BioNetGen codename '${codename}'. Active codename is '${bng_codename}'."; + } + } + + # Set version requirement + $model->Version( $vstring ); + + # everything is good + return undef; +} + +sub codename +{ + my $model = shift @_; + my $codename = shift @_; + + return '' if $NO_EXEC; + + if (@_) + { # complain about too many arguments + return "Codename called with too many arguments."; + } + + unless ( $codename ) + { # complaiin about empty codename + return "codename argument is empty."; + } + + # get BNG codename + my $bng_codename = BNGcodename(); + if ( $bng_codename eq 'UNKNOWN' ) + { # complain that BNG codename is unknown + return "BNG version is UNKNOWN!"; + } + + # compare codename + unless ($codename eq $bng_codename) + { # BNG codename is not correct + return "Requested BioNetGen codename $codename. Active version is $bng_codename."; + } + + # Add current version requirement to the model + push @{$model->Codename}, $codename; + + # everything is good + return undef; +} + + +### +### +### + + + +sub quit +{ + # quick exit. no cleanup. no error messages + # This is useful when the user desires to exit before + # performing a set of actions and it would be tedious to + # comment out all those actions. + print "quitting BioNetGen!\n"; + exit(0); +} + + + +### +### +### + + + +# Add equilibrate option, which uses additional parameters +# t_equil and spec_nonequil. If spec_nonequil is set, these +# species are not used in equilibration of the network and are only +# added after equilibration is performed. Network generation should +# re-commence after equilibration is performed if spec_nonequil has +# been set. + +sub generate_network +{ + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + printf "ACTION: generate_network( %s )\n", $model->Name; + + # default params + my %params = ( + 'continue' => 1, + 'max_iter' => 100, + 'max_agg' => 1e9, + 'max_stoich' => {}, + 'check_iso' => 1, + 'prefix' => $model->getOutputPrefix(), + 'suffix' => undef, + 'overwrite' => 0, + 'print_iter' => 0, + 'TextSpecies' => 1, + 'TextReaction' => 0, + 'verbose' => 0 + ); + + # overwrite default params with user params + foreach my $key (keys %$user_params) + { + my $val = $user_params->{$key}; + unless ( exists $params{$key} ) + { return "Unrecognized parameter $key in generate_network"; } + + $params{$key} = $val; + } + + return '' if $NO_EXEC; + + # Output prefix + if (defined $user_params->{prefix}){ + $params{prefix} = $model->getOutputPrefix($user_params->{prefix}); + } + + # add optional suffix to output prefix + if ( $params{suffix} ) + { $params{prefix} .= "_" . $params{suffix}; } + + # default params for calling writeNetwork + # (only need to change if we want non-default) + my $params_writeNetwork = { + 'include_model' => 0, + 'overwrite' => 1, + 'prefix' => $params{prefix}, + 'TextSpecies' => $params{TextSpecies}, + 'TextReaction' => $params{TextReaction} + }; + + # default params for calling expand_rule + my $params_expand_rule = { + 'check_iso' => $params{check_iso}, + 'max_agg' => $params{max_agg}, + 'max_stoich' => $params{max_stoich}, + 'verbose' => $params{verbose}, + }; + + # make sure 'max_stoich' molecules are valid names + foreach my $mol ( keys %{$params{'max_stoich'}} ){ + if ( not $mol =~ /^[A-Za-z_]\w*$/ ){ + return "Error in max_stoich: '$mol' is not a valid molecule name."; + } + } + + # check verbose option + my $verbose = $params{verbose}; + + # Check if existing net file has been created since last modification time of .bngl file + my $prefix = $params{prefix}; + if ( -e "$prefix.net" and -e "$prefix.bngl" ) + { + if ($params{overwrite}) + { + send_warning("Removing old network file $prefix.net."); + unlink "$prefix.net"; + } + elsif ( -M "$prefix.net" < -M "$prefix.bngl" ) + { + send_warning("$prefix.net is newer than $prefix.bngl so reading NET file."); + my $err = $model->readFile({file=>"${prefix}.net"}); + return $err; + } + else + { + return "Previously generated $prefix.net exists. Set overwrite=>1 option to overwrite."; + } + } + + if ( $model->SpeciesList->size() == 0 ) + { # warn user if the seed species list is empty. + send_warning("The seed species block is empty: reaction network will be empty " + ."unless zero-order synthesis rules are defined."); + } + + # nothing to do if no rules are defined + if ( @{$model->RxnRules} == 0 ) + { return "Nothing to do: no reaction rules defined."; } + + # if no reactions have been generated previously, then we have to initialize some things... + if ( $model->RxnList->size()==0 or $params{'continue'}==0 ) + { + # initialize rules + foreach my $rset ( @{$model->RxnRules} ) + { + foreach my $rr (@$rset) + { $rr->initializeRule(); } + } + # Initialize observables + foreach my $obs ( @{$model->Observables} ) + { + $obs->reset_weights( $model->SpeciesList->size() ); + $obs->update( $model->SpeciesList->Array ); + } + # Initialize energy patterns (for energy BNG only) + foreach my $epatt ( @{$model->EnergyPatterns} ) + { + $epatt->reset_weights($model->SpeciesList->size()); + $epatt->update($model->SpeciesList->Array); + } + # remember that we applied the observables + foreach my $sp ( @{$model->SpeciesList->Array} ) + { $sp->ObservablesApplied(1); } + } + else + { # friendly warning that we're continuing network generation + send_warning("Reaction list is already populated. Continuing network generation from where we last left off."); + } + + + my @rule_timing = (); + my @rule_nrxn = (); + + # update user with initial report + report_iter( 0, $model->SpeciesList->size(), $model->RxnList->size() ); + + # now perform network generation steps + foreach my $niter ( 1 .. $params{max_iter} ) + { + my $t_start_iter = cpu_time(0); + my @species = @{$model->SpeciesList->Array}; + + # Apply reaction rules + my $irule = 0; + my ($n_new, $t_off, $n_new_tot); + $n_new_tot = 0; + # NOTE: each element of @{$model->RxnRules} is an array of reactions. + # If a rule is unidirectional, then the array has a single element. + # If a rule is bidirectional, then the array has two elements (forward and reverse) + foreach my $rset ( @{$model->RxnRules} ) + { + if ($verbose) { printf "Rule %d:\n", $irule + 1; } + $n_new = 0; + $t_off = cpu_time(0); + my $dir = 0; + foreach my $rr (@$rset) + { + if ($verbose) + { + if ($dir == 0) { print " forward:\n"; } + else { print " reverse:\n"; } + } + # expand rule + my ($err, $nr) = $rr->expand_rule( \@species, $model, $params_expand_rule ); + if (defined $err) { return "Some problem expanding rule: $err"; } + $n_new += $nr; + ++$dir; + } + + my $time = cpu_time(0) - $t_off; + $rule_timing[$irule] += $time; + $rule_nrxn[$irule] += $n_new; + + if ($verbose) + { printf "Result: %5d new reactions %.2e CPU s\n", $n_new, $time; } + + $n_new_tot += $n_new; + ++$irule; + } + + # update RulesApplied for species processed in this interation + foreach my $spec (@species) + { $spec->RulesApplied($niter) unless ($spec->RulesApplied); } + + # report iteration to user + report_iter( $niter, $model->SpeciesList->size(), $model->RxnList->size(), $t_start_iter ); + + # Free memory associated with RxnList hash + $model->RxnList->resetHash(); + + # Stop iteration if no new species were generated + last if ( $model->SpeciesList->size() == scalar @species ); + + # Print network after current iteration to netfile + if ( $params{print_iter} ) + { + $params_writeNetwork->{prefix} = "${prefix}_${niter}"; + my $err = $model->writeNetwork($params_writeNetwork); + if ($err) { return $err; } + $params_writeNetwork->{prefix} = $prefix; + } + } + + + # Print rule timing information + printf "Cumulative CPU time for each rule\n"; + my $t_tot = 0; + my $n_tot = 0; + foreach my $irule ( 0 .. $#{$model->RxnRules} ) + { + my $eff = ( $rule_nrxn[$irule] ) ? $rule_timing[$irule] / $rule_nrxn[$irule] : 0.0; + printf "Rule %3d: %5d reactions %.2e CPU s %.2e CPU s/rxn\n", + $irule + 1, $rule_nrxn[$irule], $rule_timing[$irule], $eff; + $t_tot += $rule_timing[$irule]; + $n_tot += $rule_nrxn[$irule]; + } + my $eff = ($n_tot) ? $t_tot / $n_tot : 0.0; + printf "Total : %5d reactions %.2e CPU s %.2e CPU s/rxn\n", $n_tot, $t_tot, $eff; + + # Print result to netfile + my $err = $model->writeNetwork($params_writeNetwork); + if ($err) { return $err; } + + return ''; + + + ### + ### + + + sub report_iter + { + my $niter = shift @_; + my $nspec = shift @_; + my $nrxn = shift @_; + my $t_start_iter = @_ ? shift @_ : undef; + + printf "Iteration %3d: %5d species %6d rxns", $niter, $nspec, $nrxn; + my $t_cpu = defined $t_start_iter ? cpu_time(0) - $t_start_iter : 0; + printf " %.2e CPU s", $t_cpu; + if ($HAVE_PS) { + my ( $rhead, $vhead, $rmem, $vmem ) = split ' ', `ps -o rss,vsz -p $$`; + printf " %.2e (%.2e) Mb real (virtual) memory.", + $t_cpu, $rmem / 1000, $vmem / 1000; + } + printf "\n"; + } + +} + + + +### +### +### + + + +# given a generic program name, returns the specific executable binary. +# returns empty string if binary can't be found +sub findExec +{ + use Config; + my $prog = shift @_; + + my $base = BNGpath( "bin", $prog ); + my $arch = $Config{myarchname}; + + # First look for generic binary in BNGpath + my $exec = $base; + if ($arch =~ /MSWin32/) { $exec .= ".exe"; } + if (-x $exec) { return $exec; } + + # Then look for OS-specific binary + $exec = "${base}_${arch}"; + if ($arch =~ /MSWin32/){ + my $bitness = $Config{longsize}*8; + $exec .= "-${bitness}bit" . ".exe"; + } + + if (-x $exec) { return $exec; } + else + { + print "findExec: $exec not found.\n"; + return ''; + } +} + + + +### +### +### + + + +# get output prefix = outputDir/modelName[_outputSuffix] +sub getOutputPrefix +{ + my $model = shift @_; + my $file_prefix = @_ ? shift @_ : $model->Name; + + my $is_absolute = File::Spec->file_name_is_absolute( $file_prefix ); + + if ( $model->Params->{suffix} ) + { $file_prefix .= '_' . $model->Params->{output_suffix}; } + + if ($is_absolute or $model->getOutputDir() eq "") + { + return $file_prefix; + } + else + { + return File::Spec->catfile( ($model->getOutputDir()), $file_prefix ); + } +} + +### +### + +# set the output directory, defaults to curdir if no argument is provided +sub setOutputDir +{ + my $model = shift @_; + my $dir = @_ ? shift @_ : undef; + + unless (defined $dir) + { # default to current directory + $dir = File::Spec->curdir(); + } + + # set output directory + $model->Params->{output_dir} = $dir; +} + +### +### + +# get the output directory +sub getOutputDir +{ + my $model = shift @_; + + unless ( defined $model->Params->{output_dir} ) + { # output directory not defined, set to default + $model->setOutputDir(); + } + + return $model->Params->{output_dir}; +} + + + +### +### +### + +1; + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGOptions.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGOptions.pm new file mode 100644 index 000000000..a6a033e95 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGOptions.pm @@ -0,0 +1,66 @@ +package BNGOptions; +use strict; +use warnings; + +use Getopt::Long; +use Class::Struct; + +use BNGMessages qw(error warning message); + +struct BNGOptions => { + config=> '%', + nored=> '@', +}; + +#begin GetBNGOptions +sub GetBNGOptions +{ + my $self = shift; + $self->config->{macro}=''; #default value (false) - enable macromodel + $self->config->{silent}=''; #default value (false) - disable all (my only) messages + $self->config->{debug}= 1; #default value (false) - enable debug mode (debug output files) + $self->config->{bnglfile}=''; + $self->config->{filetype}=''; + $self->config->{prefix}=''; + $self->config->{ModelID}=''; + $self->config->{MAX_LEVEL}=5; #sets maximum level of allowed recursion + + + GetOptions ('silent' => \$self->config->{silent}, + 'macro' => \$self->config->{macro}, + 'debug' => \$self->config->{debug}, + 'nored=s'=> \@{$self->nored}); + + if ($self->config->{macro}) + { + $self->config->{ModelID}="BNGModels::MacroBNGModel"; + } + else + { + $self->config->{ModelID}="BNGModels::MicroBNGModel"; + } + + local $SIG{'__DIE__'} = sub { }; + local $SIG{'__WARN__'} = sub { }; + eval 'use '.$self->config->{ModelID}; + if ($@) { + @_ = split( "\n", $@ ); + $_ = join( "\n\t", @_ ); + error("Module $self->config->{ModelID} not loaded because: \n\t$_"); + } + else + { + eval 'use '.$self->config->{ModelID}; + } + + for my $file(@ARGV) + { + error("File $file does not have required .bngl extension.") unless ( ($file=~ /[.]bngl/)); + $self->config->{bnglfile}=$file; + $self->config->{prefix}=$file; + $self->config->{prefix}=~ s/[.]([^.]+)$//; + $self->config->{filetype}=uc("bngl"); + } +} +#end GetBNGOptions +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGOutput.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGOutput.pm new file mode 100644 index 000000000..1c9fbf52a --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGOutput.pm @@ -0,0 +1,3173 @@ +package BNGModel; +# BNGOutput is part of the BNGModel package. This file contains Output commands +# including: writeXML, writeSBML, writeSSC, writeMfile, writeMexfile, ... + + +# pragmas +use strict; +use warnings; + + +### +### +### + + +# write Model in XML format +# $err = $model->writeXML({opt=>val,..}) +sub writeXML +{ + use strict; + use warnings; + + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + my %params = ( + 'evaluate_expressions' => 1, + 'format' => 'xml', + 'include_model' => 1, + 'include_network' => 0, + 'overwrite' => 1, + ); + + # copy user_params into pass_params structures + while ( my ($key,$val) = each %$user_params ) + { $params{$key} = $val; } + + # writeFile will generate the output + return $model->writeFile( \%params ); +} + +# code for writeMDL starts here +sub writeMDL +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + printf "ACTION: writeMDL( %s )\n", $model->Name; + + # a place to hold errors + my $err; + + # nothing to do if NO_EXEC is true + return '' if $BNGModel::NO_EXEC; + + # nothing to do if there are no reactions + if ( @{$model->RxnList->Array} == 0 ) + { + send_warning( "Reaction network not found. Attempting to generate network now."); + $model->generate_network({overwrite=>1}); + #return ( "writeMDL() has nothing to do: no reactions in current model.\n" + # ." Did you remember to call generate_network() before attempting to\n" + # ." write network output?"); + } + + # get reference to parameter list + my $plist = $model->ParamList; + + # get model name + my $model_name = $model->Name; + + # Build output file name + # ..use prefix if defined, otherwise use model name + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + # ..add suffix, if any + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : undef; + if ( $suffix ) + { $prefix .= "_${suffix}"; } + + # split prefix into volume, path and filebase + my ($vol, $path, $filebase) = File::Spec->splitpath($prefix); + + # define mdl-script file name + my $mdlscript_filedir = $path; #File::Spec->catpath($vol, $path); + my $mdlscript_filebase = "${filebase}"; + my $mdlscript_filename = "${mdlscript_filebase}.mdl"; + my $MDL; + + # create output directory where MDL files will be dumped + my $mdlscript_dumpdir = File::Spec->catdir($mdlscript_filedir,'MDL'); + unless(-e $mdlscript_dumpdir or mkdir $mdlscript_dumpdir) { + die "Unable to create $mdlscript_dumpdir\n"; + } + + # open file to write MDL script + my $mdlscript_path = File::Spec->catfile($mdlscript_dumpdir,$mdlscript_filename); + open( $MDL, '>', $mdlscript_path ) or die "Couldn't open $mdlscript_path: $!\n"; + + # get BNG version + my $version = BNGversion(); + use File::Basename; + my $bngpath = dirname(dirname(__FILE__)); + my $custom_geometry = 0; + my $bnglfiledir = dirname($model->Params->{'file'}); + + # look for custom geometry file in the directory where bngl file is located + my $custom_geometry_file = File::Spec->catfile($bnglfiledir,$mdlscript_filebase.".geometry.mdl"); + if ( -e $custom_geometry_file){ + $custom_geometry = 1; + } + # look for default geometry file in the directory where bngl file is located + my $default_geometry_file = File::Spec->catfile($bnglfiledir,"default.geometry.mdl"); + + # Read template geometry (Sphere with radius 1 micron) + my $iscomp = @{$model->CompartmentList->Array} ? 1 : 0; + my $text = ""; + my %object; + my %shape; + my %scale; + my @geometry; + + if (!$iscomp){ + open (READSHAPE, "<", $default_geometry_file) || die "Error loading default geometry: $default_geometry_file is missing or corrupted"; + @geometry = ; + close(READSHAPE); + + $text = join "", map {$_=~ /POLYGON_LIST/ ? $shape{"default"} = "default_".$_ : $_} @geometry; + $shape{"default"} =~ s/POLYGON_LIST//; $shape{"default"} =~ s/^\s+//; $shape{"default"} =~ s/\s+$//; + $object{"default"} = $shape{"default"}; + $shape{"default"} .= "[surface]"; + $scale{"default"} = (1000/4.19048)**(1/3); + } + + if ($iscomp && !$custom_geometry){ + open (READSHAPE, "<", $default_geometry_file) || die "Error loading default geometry: $default_geometry_file is missing or corrupted"; + @geometry = ; + close(READSHAPE); + + foreach my $comp (@{$model->CompartmentList->Array}){ + if (!$comp->Outside){ # If the outermost compartment is found, start from here. + $text .= $comp->getMDLgeometry($plist,\@geometry,\%object,\%shape,\%scale); + last; + } + } + } + + my %surf; #Each key of this hash represents a surface element in the geometry file. Corresponding value represents the name of the object/geometry to which the surface element belongs + my $overwrite_custom_geometry = 1; + if ($iscomp && $custom_geometry){ # This bloc will be excecuted if only a custom geometry is provided + open (READ_CUSTOM_GEOMETRY, "<", $custom_geometry_file) || die "Error loading custom geometry: $custom_geometry_file is missing or corrupted "; + my @custom_geometry = ; + close(READ_CUSTOM_GEOMETRY); + + my $lnum; + my $curly = 0; + my $brack = 0; + my $elemn = 0; + my $i = 0; + my $j = 0; + my $next_curly = 0; + my %obj; # A key of this hash repersents an object/geometry in the geometry file. Each value of this hash is a hash, whose keys are all surface element names belonging to the object + my $objname; + my %complist = map {$_->Name=>$_->Name} @{$model->CompartmentList->Array}; + + %shape = (); + %object = (); + %scale = (); + my %dummy_shape = (); + foreach my $line (@custom_geometry){ + if ($line =~ /obj_wall/){ + $overwrite_custom_geometry = 0; + } + $text .= $line; + ++$curly if ($line =~ /{/); + --$curly if ($line =~ /}/); + ++$lnum; + + if ($line =~/POLYGON_LIST/){ # A new geometric object found + $line =~ s/POLYGON_LIST//; + $line =~ s/^\s*//; # Remove preceding white spaces + $line =~ s/\s*$//; # Remove traling white spaces + die "Unknown compartment detected in custom geometry file $custom_geometry_file at line $lnum" unless exists $complist{$line}; + + $objname = $line; + $obj{$objname} = {}; + } + + $i = 1 if ($line =~ /ELEMENT_CONNECTIONS/); + if ($i){ + ++$brack if ($line =~ /{/); + --$brack if ($line =~ /}/); + ++$elemn if ($line =~ /\[/); + $i = 0 if (!$brack && $elemn > 0); + } + + $j=1 if ($line =~ /DEFINE_SURFACE_REGIONS/); + + if (($j == 1)&&($line =~/{/)){ + $j=0; + my $buf = $line; + $buf =~ s/\s*$//; + $buf =~ s/{//; + $buf .= " "; + $text .= $buf."obj_wall"; + $text .= "\n".$buf."{"; + $text .= "\n".$buf." ELEMENT_LIST = ["; + for (my $k=0; $k<$elemn; $k++){ + $text .= ($k < $elemn-1) ? $k.", " : $k."]\n"; + } + $text .= $buf."}\n"; + $elemn = 0; + + $shape{$objname} = $objname."[obj_wall]" unless exists $dummy_shape{$objname."[obj_wall]"}; + $dummy_shape{$objname."[obj_wall]"} = 1; + $object{$objname} = $objname; + $scale{$objname} = 1; + } + + if (($curly > 0)&&($line =~/ELEMENT_LIST/)){ + $line = $custom_geometry[$lnum-3]; + $line =~ s/^\s*//; + $line =~ s/\s*$//; + $surf{$line} = $objname; + $obj{$objname}->{$line} = 1; + $shape{$line} = $objname."[$line]" unless $line=~/obj_wall/; + $dummy_shape{$line} = 1; + } + } + + # Send error if any 2D compartment is not found as a surface region in the geometry file + foreach (@{$model->CompartmentList->Array}){ + if ($_->SpatialDimensions == 2){ + my $cname = $_->Name; + die "Compartment $cname is not specified as any surface region in the geometry file" unless (exists $surf{$cname}); + } + } + } + + if ($overwrite_custom_geometry){ + my $gfile = File::Spec->catfile($mdlscript_dumpdir,$mdlscript_filebase.".geometry.mdl"); + open (WRITEGEOMETRY, '>',$gfile) || die "Could not open $gfile: $!"; + print WRITEGEOMETRY $text; + close WRITEGEOMETRY; + print "Wrote MCell geometry file to $gfile.\n"; + } + + my $mdl; + my $indent = " "; + + # Define default iteration size and time step for mdl + $mdl = "ITERATIONS = 100000\n"."TIME_STEP = 5e-06\n"."VACANCY_SEARCH_DISTANCE = 100\n\n"; + $mdl .= "INCLUDE_FILE = \"${mdlscript_filebase}.geometry.mdl\"\n\n"; # Produced as a separate text file in the current directory + $mdl .= "DEFINE_SURFACE_CLASSES\n{\n".$indent."reflect {REFLECTIVE = ALL_MOLECULES}\n}\n\n"; + $mdl .= "MODIFY_SURFACE_REGIONS\n{\n"; + for my $key (keys %shape){ + $mdl .= $indent.$shape{$key}."\n"; + $mdl .= $indent."{\n"; + $mdl .= $indent.$indent."SURFACE_CLASS = reflect\n"; + $mdl .= $indent."}\n"; + } + $mdl .= "}\n\n"; + + # Define parameter block + my @py_param; + my $tpy_param = {}; + my @tpy_keys = ('name', 'value', 'unit', 'type'); + $mdl .= "\n/* Model Parameters */\n"; + $mdl .= $indent."Nav = 6.022e8 /* Avogadro number based on a volume size of 1 cubic um */\n" unless (exists $plist->{"Nav"}); + $tpy_param = {"name"=>"Nav", "value"=>"6.022e8", "unit"=>"", "type"=>"Avogadro number for 1 um^3"}; + #print "{"."'name':"."Nav,"."'value':"."6.022e8,"."'type':"."\"\","."'unit':"."Avogadro number for 1 um^3"."}"; + + push(@py_param,"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + + my $rxn_layer_t = 0.01; + if ($iscomp){ + $mdl .= $indent."rxn_layer_t = $rxn_layer_t\n"; + $tpy_param={'name'=>"rxn_layer_t",'value'=>"0.01",'unit'=>"um",'type'=>""}; + push(@py_param,"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + } + + # Scale parameters for MDL units + my %tcomp = (); + if ($iscomp){ + foreach (@{$model->CompartmentList->Array}){ + my $cname = $_->Size->toString(); + my $csize = $_->Size->evaluate($plist); + my $ssize = $_->getMDLSize($plist, $custom_geometry); # Volume of corresponding sphere + my $ssurf = ($_->SpatialDimensions == 2) ? ($custom_geometry? $ssize."/rxn_layer_t" : 4.836624601*($ssize)**(2/3)) : undef; # Surface area of corresponding sphere + # 2D compartments as the surface area of the enclosing sphere + $tcomp{$cname} = (defined $ssurf) ? $ssurf : $csize; + $mdl .= $indent.$cname." = ".$tcomp{$cname}.($ssurf ? " /*Surface area*/" : "")."\n"; + $tpy_param = {'name'=>$cname,'value'=>$tcomp{$cname},'unit'=>$ssurf ? "um^2": "um^3",'type'=>""}; + push(@py_param,"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + } + } + + my %tparam = (); + my %rpy_param = (); + foreach my $rxn (@{$model->RxnList->Array}) + { + # Check if rate law type is elementary + if ($rxn->RateLaw->Type =~ "Ele"){ + my $rconst = $rxn->RateLaw->Constants->[0]; + # If rxn parameter unit has already been converted, no need for further calculation + if (exists $tparam{$rconst}) { next; } + # Find rate const value + my $rconst_val = $plist->evaluate($rconst); + # Store in new hash without converting, i.e., assuming reaction is unimolecular + $tparam{$rconst} = $rconst_val; + $tpy_param->{'name'} = $rconst; + $tpy_param->{'type'} = "Unimolecular reaction"; + $tpy_param->{'unit'} = "/s"; + # If reaction is bimolecular, overwrite hash value with the converted parameter value + if (@{$rxn->Reactants}==2){ + $tpy_param->{'type'} = "Bimolecular reaction"; + $tpy_param->{'unit'} = "/M.s"; + # Assume non-compartmental model. Apply default scaling in unit conversion (default volume 10^3 cubic micron) + my $scale = "1000*Nav"; + $tparam{$rconst} = $rconst_val."*".$scale; + # If model is compartmental, re-calculate the conversion + if ($iscomp){ + # Volume and dimension for compartment of the first reactant species + my ($vol1, $dim1, $ssize1) = ($_= $rxn->Reactants->[0]->SpeciesGraph->Compartment)? ($_->Size->toString(), $_->SpatialDimensions, $_->getMDLSize($plist, $custom_geometry)):(undef, undef, undef); + # Volume and dimension for compartment of the second reactant species + my ($vol2, $dim2, $ssize2) = ($_= $rxn->Reactants->[1]->SpeciesGraph->Compartment)? ($_->Size->toString(), $_->SpatialDimensions, $_->getMDLSize($plist, $custom_geometry)):(undef, undef, undef); + + if ((defined $dim1) && (defined $dim2)){ + my $sarea = $custom_geometry ? $_->Size->toString() : 4.836624601*($ssize1)**(2/3); + #$scale = ($dim1 > $dim2)? $vol1."*Nav" : (($dim2 > $dim1)? $vol2."*Nav" : (($dim1==3)? $vol1."*Nav" : $sarea)) ; # Sphere surface area comes into play only if both compartments are 2D + $scale = ($dim1 == 3) ? "*Nav" : (($dim2 ==3) ? "*Nav" : "/rxn_layer_t"); + if (($dim1 ==3) || ($dim2==3)){ + $tpy_param->{'unit'} = "/M.s"; + } + else{ + $tpy_param->{'unit'} = "um^2/#.s"; + } + #$scale = ($dim1 == 3)? "" : (($dim2 ==3 )? "" : "") ; # Sphere surface area comes into play only if both compartments are 2D + # Overwrite previously stored hash value with the new calculation + $tparam{$rconst} = $rconst_val.$scale; + } + } + } + $tpy_param->{'value'} = $tparam{$rconst}; + $rpy_param{$rconst} = "{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"; + } + } + + # Copy into the new hash any parameter that has not yet been included + foreach (@{$plist->Array}){ + unless ($tparam{$_->Name}) {$tparam{$_->Name} = $_->evaluate([],$plist) if ($_->Type =~ /^Constant/)}; + } + + foreach (@{$plist->Array}){ + if ($rpy_param{$_->Name}){ + push(@py_param, $rpy_param{$_->Name}) if ($_->Type =~ /^Constant/) ; + } + } + + $mdl .= join "", map {(exists $tparam{$_->Name} && (!exists $tcomp{$_->Name}))? $indent.$_->Name." = ".$tparam{$_->Name}."\n":""} @{$plist->Array}; + + # Molecule Types + #$mdl .= "\n/* Molecule Types */\n".$model->MoleculeTypesList->writeMDL($indent); + + # Define species and diffusion constants + my @py_species; # For writing python file for cell blender + my @dpy_param; + $mdl .= "\n/* Diffusion bloc */\n".$model->SpeciesList->writeMDL($model, $indent,\@py_species, \@dpy_param); + + my @py_reactions; + # Define reactions + $mdl .= "\n/* Reactions bloc */\n".$model->RxnList->writeMDL($plist, $iscomp, \@py_reactions); + + my @SeedSpecies; + foreach my $spc (@{$model->SpeciesList->Array}){ + push (@SeedSpecies, $spc) unless (!$spc->Concentration); + } + + # To include seed species concentrations as parameters for the CellBlender python file. + my @conc_array = map($_->Concentration, @SeedSpecies); + foreach my $par (@{$plist->Array}){ + if ($par->Type =~ /^Constant/) { + if (grep $_ eq $par->Name, @conc_array){ + $tpy_param = {'name'=>$par->Name,'value'=>$par->evaluate(),'unit'=>"Number",'type'=>""}; + push(@py_param,"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + } + } + } + push(@py_param, @dpy_param); + + my @py_SeedSpecies; + foreach (@SeedSpecies){ + my $tpytext = "{"; + my $comp; + my $dim = ( $comp = $_->SpeciesGraph->Compartment) ? $comp->SpatialDimensions : 3; + my $orient = ($dim == 2)? "'" : ","; + $tpytext .= "\"name\":".sprintf("\"Release_Site_s%d\",",$_->Index); + $tpytext .= "\"molecule\":".sprintf("\"s%d\",",$_->Index); + $tpytext .= "\"shape\":".sprintf("\"%s\",","OBJECT"); + $tpytext .= "\"orient\":".sprintf("\"%s\",",$orient); + $tpytext .= "\"quantity_type\":".sprintf("\"%s\",","DENSITY"); + my $factor; + if ( $comp = $_->SpeciesGraph->Compartment){ + $factor = ($dim == 2 )? "/vol_".$comp->Name : "/(Nav*vol_".$comp->Name.")"; + } + else{ + $factor = "/(Nav*1000)"; + } + $tpytext .= "\"quantity_expr\":".sprintf("\"%s%s\",",$_->Concentration,$factor); + push(@py_SeedSpecies, $tpytext); + } + + $mdl .= ($custom_geometry) ? "" : "\n\n/************ DEFAULT GEOMETRY LOADED **********/\n"; + $mdl .= "\n\nINSTANTIATE Scene OBJECT\n{\n"; + + if ($custom_geometry){ + foreach my $key (keys %object){ # Outermost compartment is defined in BNGL file as a 2D boundary + $mdl .= $indent.$object{$key}." OBJECT ".$object{$key}." { SCALE = [$scale{$key}, $scale{$key}, $scale{$key}] }\n"; + } + } + else{ + foreach my $key (keys %shape){ # 2D buondary of the outer-most compartment is not defined in BNGL file as an additional compartment + $mdl .= $indent.$object{$key}." OBJECT ".$object{$key}." { SCALE = [$scale{$key}, $scale{$key}, $scale{$key}] }\n"; + } + } + + my $i = 0; + foreach (@SeedSpecies){ + my $relsite = $custom_geometry ? $_->getMDLRelSite(\%surf,\%shape,$custom_geometry) : $_->getMDLRelSite(\%object,\%shape); + $mdl .= "\n".$indent."s".$_->Index."_rel RELEASE_SITE\n$indent"."{\n$indent SHAPE = $relsite"; + $mdl .= "\n$indent MOLECULE = s".($iscomp ? ($_->SpeciesGraph->Compartment->SpatialDimensions == 3 ? $_->Index : $_->Index."'") : $_->Index); + $mdl .= "\n$indent NUMBER_TO_RELEASE = ".$_->Concentration."\n$indent RELEASE_PROBABILITY = 1"."\n$indent"."}"; + my $pyrelsite = $relsite; + $pyrelsite =~ s/Scene.//g; + $pyrelsite =~ s/obj_wall/ALL/g; + $py_SeedSpecies[$i] .= "\"object_expr\":".sprintf("\"%s\"}",$pyrelsite); + $i++; + } + $mdl .= "\n}"; + + my $pytext="{\n"; + $i = 0; + + + #@py_param = map{sprintf("%d", ++$i).":".$_} @py_param; + + $pytext .= "\"par_list\":[\n".$indent; + $pytext .= join(",\n$indent",@py_param); + $pytext .= "],"; + + $pytext .= "\n\n\"mol_list\":[\n".$indent; + $pytext .= join(",\n$indent",@py_species); + $pytext .= "],"; + + $i = 0; + #@py_reactions = map{sprintf("%d", ++$i).":".$_} @py_reactions; + $pytext .= "\n\n\"rxn_list\":[\n".$indent; + $pytext .= join(",\n$indent",@py_reactions); + $pytext .= "],"; + + + $i = 0; + #@py_SeedSpecies = map{sprintf("%d", ++$i).":".$_} @py_SeedSpecies; + $pytext .= "\n\n\"rel_list\":[\n".$indent; + $pytext .= join(",\n$indent",@py_SeedSpecies); + $pytext .= "]\n}"; + + + #my $pyfile = File::Spec->catfile(,"net.py"); + my $pyfile = "${path}${filebase}.bngl.json"; + open (WRITEPYFILE, '>', $pyfile); + print WRITEPYFILE $pytext; + close(WRITEPYFILE); + print "Wrote CellBlender reaction network script to $pyfile.\n"; + $mdl .= "\n\n/* Observables bloc */\nREACTION_DATA_OUTPUT\n{"; + $mdl .= "\n$indent"."STEP = 1e-6\n"; + foreach my $obs (@{$model->Observables}) { $mdl .= $obs->writeMDL(); } + $mdl .= "\n}\n\n"; + + $mdl .= "VIZ_OUTPUT {\n"."$indent"."MODE = CELLBLENDER\n"."$indent"."FILENAME = \"./viz_data/$mdlscript_filebase\"\n"; + $mdl .= "$indent"."MOLECULES\n"."$indent"."{\n"."$indent"."$indent"."NAME_LIST {ALL_MOLECULES}\n"."$indent"."$indent"."ITERATION_NUMBERS {ALL_DATA @ [1, 100, [200 TO 100000 STEP 100]]}\n"; + $mdl .= "$indent"."}\n"."}"; + + print $MDL $mdl; + close($mdlscript_path); + print "Wrote MDL file to $mdlscript_path.\n"; + return (); +} +# code for writeMDL ends here + +# generate XML string representing the BNGL model +sub toXML +{ + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + # default parameters + my %params = ( + 'evaluate_expressions' => 1, + ); + + # add user parameters + while ( my ($key,$val) = each %$user_params ) + { $params{$key} = $val; } + + return '' if $BNGModel::NO_EXEC; + + # get BNG version + my $version = BNGversion(); + + # get mopdel name + my $model_name = $model->Name; + + # define size of indent + my $indent = " "; + + # are we evaluating expressions? + my $evaluate_expressions = $params{'evaluate_expressions'}; + + # Begin writing XML # + # HEADER + my $xml = "\n" + ."\n" + ."\n" + ." \n"; + + + # Parameters + $xml .= $indent . "\n"; + my $indent2 = " " . $indent; + my $plist = $model->ParamList; + foreach my $param ( @{$plist->Array} ) + { + my $value; + my $type; + my $do_print = 0; + if ( $param->Type =~ /^Constant/ ) + { + $value = ($evaluate_expressions) ? sprintf "%.8g", $param->evaluate([], $plist) : $param->toString($plist); + $value =~ s/(e[+-])0+(\d+)/$1$2/; # strip any leading zeros in exponent (improves cross-platform portability) + $type = ($evaluate_expressions) ? "Constant" : $param->Type; + $do_print = 1; + } + next unless $do_print; + $xml .= sprintf( "$indent2Name ); + $xml .= " type=\"$type\""; + $xml .= " value=\"$value\""; + $xml .= "/>\n"; + } + $xml .= $indent . "\n"; + + # Molecule Types + $xml .= $model->MoleculeTypesList->toXML($indent); + + # Compartments + $xml .= $model->CompartmentList->toXML($indent, $plist); + + # Species + if (@{$model->Concentrations}){ + $xml .= $model->SpeciesList->toXML($indent,$model->Concentrations); + } else { + $xml .= $model->SpeciesList->toXML($indent); + } + + # Reaction rules + my $string = $indent . "\n"; + $indent2 = " " . $indent; + my $rindex = 1; + foreach my $rset ( @{$model->RxnRules} ) + { + foreach my $rr ( @$rset ) + { + $string .= $rr->toXML( $indent2, $rindex, $plist ); + ++$rindex; + } + } + $string .= $indent . "\n"; + $xml .= $string; + + # Observables + $string = $indent . "\n"; + $indent2 = " " . $indent; + my $oindex = 1; + foreach my $obs ( @{$model->Observables} ) + { + $string .= $obs->toXML( $indent2, $oindex ); + ++$oindex; + } + $string .= $indent . "\n"; + $xml .= $string; + + # Functions + $xml .= $indent . "\n"; + $indent2 = " " . $indent; + foreach my $param ( @{$plist->Array} ) + { + next unless ( $param->Type eq "Function" ); + $xml .= $param->Ref->toXML( $plist, $indent2 ); + } + $xml .= $indent . "\n"; + + # FOOTER + $xml .= " \n" + ."\n"; + + return $xml; +} + + + +### +### +### + + + +# write reaction network to SBML Level 2 Version 3 format +sub writeSBML +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + return '' if $BNGModel::NO_EXEC; + + # nothing to do unless a reactions are defined + unless ( defined $model->RxnList and @{$model->RxnList->Array} ) + { return "writeSBML(): No reactions in current model--nothing to do."; } + + # get parameter list + my $plist = $model->ParamList; + + # get model name + my $model_name = $model->Name; + + # Strip prefixed path + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : 'sbml'; +# unless ( $suffix eq '' ) +# { + $prefix .= "_${suffix}"; +# } + + # define file name + my $file = "${prefix}.xml"; + + # open file + my $SBML; + open( $SBML, '>', $file ) or die "Couldn't open $file: $!\n"; + + # get BNG version + my $version = BNGUtils::BNGversion(); + + + # 0. HEADER +# print $SBML <<"EOF"; +# +# +# +# +#EOF + print $SBML qq{ + + + +}; + + + # 1. Compartments +# print $SBML <<"EOF"; +# +# +# +#EOF + + if ($model->CompartmentList->Used) { # @a is not empty... + print $SBML " \n"; + foreach my $comp (@{$model->CompartmentList->Array}) + { + print $SBML $comp->toXML(" ", $plist); + } + print $SBML " \n"; + #printf $SBML "%s",$model->CompartmentList->toXML(" "); + } else { # @a is empty + print $SBML qq{ + + +}; + } + + + # 2. Species + print $SBML " \n"; + my $use_array = @{$model->Concentrations} ? 1 : 0; + foreach my $spec ( @{$model->SpeciesList->Array} ) + { + my $conc; + if ($use_array) + { $conc = $model->Concentrations->[ $spec->Index - 1 ]; } + else + { $conc = $spec->Concentration; } + + # If concentration is a parameter name, then evaluate the parameter + unless ( BNGUtils::isReal($conc) ) + { $conc = $plist->evaluate($conc, []); } + + # NOTE: In SBML Level 2 Version 2, the InitialAssignment construct was introduced that + # "permits the calculation of the value of a constant or the initial value of a variable + # from the values of other quantities in a model" -- see + # [http://sbml.org/Software/libSBML/docs/java-api/org/sbml/libsbml/InitialAssignment.html]. + # We could use this in the next version of writeSBML() to allow for variable initial + # concentrations. --LAH + my $compartmentString; + if (defined($spec->SpeciesGraph->Compartment)){ + $compartmentString = $spec->SpeciesGraph->Compartment->Name; + } + else{ + $compartmentString = "cell"; + } + printf $SBML " Index, $compartmentString, $conc; + + if ( $spec->SpeciesGraph->Fixed ) + { printf $SBML " boundaryCondition=\"true\""; } + + printf $SBML " name=\"%s\"", $spec->SpeciesGraph->StringExact; + print $SBML "/>\n"; + } + print $SBML " \n"; + + + # 3. Parameters + # A. Rate constants + print $SBML " \n"; + if ($plist->countType('Constant')){ + print $SBML " \n"; + foreach my $param ( @{$plist->Array} ) + { + next unless ( $param->Type eq 'Constant' ); + printf $SBML " \n", $param->Name, $param->evaluate([], $plist); + } + } + if ($plist->countType('ConstantExpression')){ + print $SBML " \n"; + foreach my $param ( @{$plist->Array} ) + { + next unless ( $param->Type eq 'ConstantExpression' ); + printf $SBML " \n", $param->Name; + } + } + + # B. Observables + if ( @{$model->Observables} ) + { + print $SBML " \n"; + foreach my $obs ( @{$model->Observables} ) + { + printf $SBML " \n", $obs->Name; + } + } + + # C. Global functions + if ($plist->countType('Function')){ + print $SBML " \n"; + foreach my $param ( @{$plist->Array} ) + { + next unless ( $param->Type eq 'Function'); + next if ( @{$param->Ref->Args} ); # Don't print local functions + printf $SBML " \n", $param->Name; + } + } + + print $SBML " \n"; + + + # 3.5. Initial assignments (for dependent variables) + if ($plist->countType('ConstantExpression')){ + print $SBML " \n"; + print $SBML " \n"; + foreach my $param ( @{$plist->Array} ) + { + # next if ( $param->Expr->Type eq 'NUM' ); + next unless ( $param->Type eq 'ConstantExpression'); + printf $SBML " \n", $param->Name; + #print $SBML " \n"; + #print $SBML " \n"; + #printf $SBML " %s=%s\n", $param->Name,$param->toString($plist); + #print $SBML " \n"; + #print $SBML " \n"; + printf $SBML $param->toMathMLString( $plist, " " ); + print $SBML " \n"; + } + print $SBML " \n"; + } + + # 4. Assignment rules (for observables and functions) + if ( @{$model->Observables} or $plist->countType('Function') ){ + print $SBML " \n"; + if ( @{$model->Observables} ){ + print $SBML " \n"; + foreach my $obs ( @{$model->Observables} ) + { + # printf $SBML " \n", "Group_" . $obs->Name; + printf $SBML " \n", $obs->Name; + my ( $ostring, $err ) = $obs->toMathMLString(); + if ($err) { return $err; } + foreach my $line ( split "\n", $ostring ) + { + print $SBML " $line\n"; + } + print $SBML " \n"; + } + } + if ($plist->countType('Function')){ + print $SBML " \n"; + foreach my $param ( @{$plist->Array} ) + { + next unless ( $param->Type eq 'Function'); + next if ( @{$param->Ref->Args} ); # Don't print local functions + printf $SBML " \n", $param->Name; + printf $SBML $param->toMathMLString( $plist, " " ); + print $SBML " \n"; + } + } + print $SBML " \n"; + } + + # 5. Reactions + print $SBML " \n"; + my $index = 0; + foreach my $rxn ( @{$model->RxnList->Array} ) + { + ++$index; + printf $SBML " \n", $index; + + #Get indices of reactants + my @rindices = (); + foreach my $spec ( @{$rxn->Reactants} ) + { + push @rindices, $spec->Index; + } + @rindices = sort { $a <=> $b } @rindices; + + #Get indices of products + my @pindices = (); + foreach my $spec ( @{$rxn->Products} ) + { + push @pindices, $spec->Index; + } + @pindices = sort { $a <=> $b } @pindices; + + if (scalar(@rindices) > 0){ + print $SBML " \n"; + foreach my $i (@rindices) + { + printf $SBML " \n", $i; + } + print $SBML " \n"; + } + + if (scalar(@pindices) > 0){ + print $SBML " \n"; + foreach my $i (@pindices) + { + printf $SBML " \n", $i; + } + print $SBML " \n"; + } + + print $SBML " \n"; + my ( $rstring, $err ) = $rxn->RateLaw->toMathMLString( \@rindices, \@pindices, $rxn->StatFactor ); + if ($err) { return $err; } + + foreach my $line ( split "\n", $rstring ) + { + print $SBML " $line\n"; + } + print $SBML " \n"; + + print $SBML " \n"; + } + print $SBML " \n"; + + + # 6. FOOTER +# print $SBML <<"EOF"; +# +# +#EOF + print $SBML qq{ + +}; + + close $SBML; + print "Wrote SBML to $file.\n"; + return; +} + + + +### +### +### + + + +sub writeSSC +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + return '' if $BNGModel::NO_EXEC; + + # get model name + my $model_name = $model->Name; + + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : undef; + if ( $suffix ) { + $prefix .= "_${suffix}"; + } + my $file = "${prefix}.rxn"; + open( SSCfile, ">$file" ) || die "Couldn't open $file: $!\n"; + my $version = BNGversion(); + print SSCfile + "--# SSC-file for model $model_name created by BioNetGen $version\n"; + print "Writing SSC translator .rxn file....."; + + #-- Compartment default for SSC ---- look more into it + printf SSCfile + "region World \n box width 1 height 1 depth 1\nsubvolume edge 1"; + + # --This part corresponds to seed species + print SSCfile "\n\n"; + print SSCfile "--# Initial molecules and their concentrations\n"; + my $sp_string = $model->SpeciesList->writeSSC( $model->Concentrations, + $model->ParamList ); + print SSCfile $sp_string; + + # --This part in SSC corrsponds to Observables + if ( @{$model->Observables }) + { + print SSCfile"\n\n--# reads observables"; + print SSCfile "\n"; + foreach my $obs ( @{$model->Observables} ) + { + my $ob_string = $obs->toStringSSC(); + if ( $ob_string =~ /\?/ ) + { + print STDOUT " \n WARNING: SSC does not implement ?. The observable has been commented. Please see .rxn file for more details \n"; + print STDOUT "\n See Observable\n", $obs->toString(); + $ob_string = "\n" . "--#" . "record " . $ob_string; + print SSCfile $ob_string; + } #putting this string as a comment and carrying on + else + { + print SSCfile "\nrecord ", $ob_string; + } + } + } + + # --Reaction rules + print SSCfile" \n\n--# reaction rules\n"; + foreach my $rset ( @{$model->RxnRules} ) + { + my $id = 0; + my $rreverse = ( $#$rset > 0 ) ? $rset->[1] : ""; + ( my $reac1, my $errorSSC ) = $rset->[0]->toStringSSC($rreverse); + if ( $errorSSC == 1 ) + { + print STDOUT "\nSee rule in .rxn \n", + $rset->[0]->toString($rreverse); + $reac1 = "--#" . $reac1; + } + print SSCfile $reac1; + print SSCfile "\n"; + if ($rreverse) + { + ( my $reac2, my $errorSSC ) = $rset->[1]->toStringSSC($rreverse); + if ( $errorSSC == 1 ) { $reac2 = "--#" . $reac2; } + print SSCfile $reac2; + print SSCfile "\n"; + } + } + print "\nWritten SSC file\n"; + return (); +} + + + +# This subroutine writes a file which contains the information corresponding to the parameter block in BNG +sub writeSSCcfg +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + return '' if $BNGModel::NO_EXEC; + + # get model name + my $model_name = $model->Name; + + # Strip prefixed path + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : ''; + if ( $suffix ne '' ) + { + $prefix .= "_${suffix}"; + } + + my $file = "${prefix}.cfg"; + my $version = BNGversion(); + + open( SSCcfgfile, ">$file" ) || die "Couldn't open $file: $!\n"; + print STDOUT "\n Writting SSC cfg file \n"; + print SSCcfgfile "# SSC cfg file for model $model_name created by BioNetGen $version\n"; + print SSCcfgfile $model->ParamList->writeSSCcfg(); + + return; +} + + + +### +### +### + + + +# Write model to a MATLAB M-file +sub writeMfile +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + # a place to hold errors + my $err; + + # nothing to do if NO_EXEC is true + return '' if $BNGModel::NO_EXEC; + + # nothing to do if there are no reactions + if ( @{$model->RxnList->Array}==0 ) + { + return "writeMfile() has nothing to do: no reactions in current model. " + ."Did you remember to call generate_network() before attempting to " + ."write network output?"; + } + + # get reference to parameter list + my $plist = $model->ParamList; + + # get model name + my $model_name = $model->Name; + + # Build output file name + # ..use prefix if defined, otherwise use model name + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + # ..add suffix, if any + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : undef; + if ( $suffix ) + { $prefix .= "_${suffix}"; } + + # split prefix into volume, path and filebase + my ($vol, $path, $filebase) = File::Spec->splitpath($prefix); + + # define m-script file name + my $mscript_filebase = "${filebase}"; + my $mscript_filename = "${mscript_filebase}.m"; + my $mscript_path = File::Spec->catpath($vol,$path,$mscript_filename); + my $mscript_filebase_caps = uc $mscript_filebase; + + # configure options (see Matlab documentation of functions ODESET and ODE15S) + my $odeset_abstol = 1e-4; + if ( exists $params->{'atol'} ) + { $odeset_abstol = $params->{'atol'}; } + + my $odeset_reltol = 1e-8; + if ( exists $params->{'rtol'} ) + { $odeset_reltol = $params->{'rtol'}; } + + my $odeset_stats = 'off'; + if ( $params->{'stats'} ) + { $odeset_stats = 'on'; } +# if ( exists $params->{'stats'} ) +# { $odeset_stats = $params->{'stats'}; } + + my $odeset_bdf = 'off'; + if ( $params->{'bdf'} ) + { $odeset_bdf = 'on'; } +# if ( exists $params->{'bdf'} ) +# { $odeset_bdf = $params->{'bdf'}; } + + my $odeset_maxorder = 5; + if ( exists $params->{'maxOrder'} ) + { $odeset_maxorder = $params->{'maxOrder'}; } + + # time options for mscript + my $t_start = 0; + if ( exists $params->{'t_start'} ) + { $t_start = $params->{'t_start'}; } + + my $t_end = 10; + if ( exists $params->{'t_end'} ) + { $t_end = $params->{'t_end'}; } + + my $n_steps = 20; + if ( exists $params->{'n_steps'} ) + { $n_steps = $params->{'n_steps'}; } + + # configure time step dependent options + my $odeset_maxstep = undef; + if ( exists $params->{'max_step'} ) + { $odeset_maxstep = $params->{'max_step'}; } + + # construct ODESET function call + my $mscript_call_odeset; + if ( defined $odeset_maxstep ) + { + $mscript_call_odeset = "opts = odeset( 'RelTol', $odeset_reltol, ...\n" + ." 'AbsTol', $odeset_abstol, ...\n" + ." 'Stats', '$odeset_stats', ...\n" + ." 'BDF', '$odeset_bdf', ...\n" + ." 'MaxOrder', $odeset_maxorder, ...\n" + ." 'MaxStep', $odeset_maxstep );\n"; + } + else + { + $mscript_call_odeset = "opts = odeset( 'RelTol', $odeset_reltol, ...\n" + ." 'AbsTol', $odeset_abstol, ...\n" + ." 'Stats', '$odeset_stats', ...\n" + ." 'BDF', '$odeset_bdf', ...\n" + ." 'MaxOrder', $odeset_maxorder );\n"; + } + # strip any leading zeros in exponent (improves cross-platform portability) + $mscript_call_odeset =~ s/(e[+-])0+(\d+)/$1$2/g; + + # Index parameters associated with Constants, ConstantExpressions and Observables + ($err) = $plist->indexParams(); + if ($err) { return $err }; + + # and retrieve a string of expression definitions + my $n_parameters = $plist->countType( 'Constant' ); + my $n_expressions = $plist->countType( 'ConstantExpression' ) + $n_parameters; + (my $calc_expressions_string, $err) = $plist->getMatlabExpressionDefs(); + if ($err) { return $err }; + + # get list of parameter names and defintions for matlab + my $mscript_param_names; + my $mscript_param_values; + ($mscript_param_names, $mscript_param_values, $err) = $plist->getMatlabConstantNames(); + if ($err) { return $err }; + + # get number of species + my $n_species = scalar @{$model->SpeciesList->Array}; + + # retrieve a string of observable definitions + my $n_observables = scalar @{$model->Observables}; + my $calc_observables_string; + ($calc_observables_string, $err) = $plist->getMatlabObservableDefs(); + if ($err) { return $err }; + + # get list of observable names for matlab + my $mscript_observable_names; + ($mscript_observable_names, $err) = $plist->getMatlabObservableNames(); + if ($err) { return $err }; + + # Construct user-defined functions + my $user_fcn_declarations = ''; + my $user_fcn_definitions = ''; + foreach my $param ( @{ $model->ParamList->Array } ) + { + if ( $param->Type eq 'Function' ) + { + # get reference to the actual Function + my $fcn = $param->Ref; + + # don't write function if it depends on a local observable evaluation (this is useless + # since CVode can't do local evaluations) + next if ( $fcn->checkLocalDependency($plist) ); + + # get function definition + my $fcn_defn = $fcn->toMatlabString( $plist, {fcn_mode=>'define', indent=>''} ); + + # add definition to the user_fcn_definitions string + $user_fcn_definitions .= $fcn_defn . "\n"; + } + } + + # index reactions + ($err) = $model->RxnList->updateIndex( $plist ); + if ($err) { return $err }; + + # retrieve a string of reaction rate definitions + my $n_reactions = scalar @{$model->RxnList->Array}; + my $calc_ratelaws_string; + ($calc_ratelaws_string, $err) = $model->RxnList->getMatlabRateDefs( $plist ); + if ($err) { return $err }; + + + # get stoichiometry matrix (sparse encoding in a hashmap) + my $stoich_hash = {}; + ($err) = $model->RxnList->calcStoichMatrix( $stoich_hash ); + + # retrieve a string of species deriv definitions + my $calc_derivs_string; + ($calc_derivs_string, $err) = $model->SpeciesList->toMatlabString( $model->RxnList, $stoich_hash, $plist ); + if ($err) { return $err }; + + + # get list of species names and initial value expressions for matlab + my $mscript_species_names; + my $mscript_species_init; + ($mscript_species_names, $mscript_species_init, $err) = $model->SpeciesList->getMatlabSpeciesNames( $model ); + if ($err) { return $err }; + + + ## Set up MATLAB Plot + # fontsizes + my $title_fontsize = 14; + my $axislabel_fontsize = 12; + my $legend_fontsize = 10; + + # generate code snippets for plotting observables or species + my $mscript_plot_labels; + my $mscript_make_plot; + + # get ylabel (either Number of Concentration) + my $ylabel; + if ( $model->SubstanceUnits eq 'Number' ) + { $ylabel = 'number'; } + elsif ( $model->SubstanceUnits eq 'Concentration' ) + { $ylabel = 'concentration'; } + else + { $ylabel = 'number or concentration'; } + + + if ( @{$model->Observables} ) + { # plot observables + $mscript_plot_labels = " observable_labels = { $mscript_observable_names };\n"; + + $mscript_make_plot = " plot(timepoints,observables_out);\n" + ." title('${mscript_filebase} observables','fontSize',${title_fontsize},'Interpreter','none');\n" + ." axis([${t_start} timepoints(end) 0 inf]);\n" + ." legend(observable_labels,'fontSize',${legend_fontsize},'Interpreter','none');\n" + ." xlabel('time','fontSize',${axislabel_fontsize},'Interpreter','none');\n" + ." ylabel('${ylabel}','fontSize',${axislabel_fontsize},'Interpreter','none');\n"; + + } + else + { # plot species + $mscript_plot_labels = " species_labels = { $mscript_species_names };\n"; + + $mscript_make_plot = " plot(timepoints,species_out);\n" + ." title('${mscript_filebase} species','fontSize',${title_fontsize},'Interpreter','none');\n" + ." axis([${t_start} timepoints(end) 0 inf]);\n" + ." legend(species_labels,'fontSize',${legend_fontsize},'Interpreter','none');\n" + ." xlabel('time','fontSize',${axislabel_fontsize},'Interpreter','none');\n" + ." ylabel('${ylabel}','fontSize',${axislabel_fontsize},'Interpreter','none');\n"; + } + + + + # open Mexfile and begin printing... + open( Mscript, ">$mscript_path" ) || die "Couldn't open $mscript_path: $!\n"; + print Mscript <<"EOF"; +function [err, timepoints, species_out, observables_out] = ${mscript_filebase}( timepoints, species_init, parameters, suppress_plot ) +%${mscript_filebase_caps} Integrate reaction network and plot observables. +% Integrates the reaction network corresponding to the BioNetGen model +% '${model_name}' and then (optionally) plots the observable trajectories, +% or species trajectories if no observables are defined. Trajectories are +% generated using either default or user-defined parameters and initial +% species values. Integration is performed by the MATLAB stiff solver +% 'ode15s'. ${mscript_filebase_caps} returns an error value, a vector of timepoints, +% species trajectories, and observable trajectories. +% +% [err, timepoints, species_out, observables_out] +% = $mscript_filebase( timepoints, species_init, parameters, suppress_plot ) +% +% INPUTS: +% ------- +% species_init : row vector of $n_species initial species populations. +% timepoints : column vector of time points returned by integrator. +% parameters : row vector of $n_parameters model parameters. +% suppress_plot : 0 if a plot is desired (default), 1 if plot is suppressed. +% +% Note: to specify default value for an input argument, pass the empty array. +% +% OUTPUTS: +% -------- +% err : 0 if the integrator exits without error, non-zero otherwise. +% timepoints : a row vector of timepoints returned by the integrator. +% species_out : array of species population trajectories +% (columns correspond to species, rows correspond to time). +% observables_out : array of observable trajectories +% (columns correspond to observables, rows correspond to time). +% +% QUESTIONS about the BNG Mfile generator? Email justinshogg\@gmail.com + + + +%% Process input arguments + +% define any missing arguments +if ( nargin < 1 ) + timepoints = []; +end + +if ( nargin < 2 ) + species_init = []; +end + +if ( nargin < 3 ) + parameters = []; +end + +if ( nargin < 4 ) + suppress_plot = 0; +end + + +% initialize outputs (to avoid error msgs if script terminates early +err = 0; +species_out = []; +observables_out = []; + + +% setup default parameters, if necessary +if ( isempty(parameters) ) + parameters = [ $mscript_param_values ]; +end +% check that parameters has proper dimensions +if ( size(parameters,1) ~= 1 || size(parameters,2) ~= $n_parameters ) + fprintf( 1, 'Error: size of parameter argument is invalid! Correct size = [1 $n_parameters].\\n' ); + err = 1; + return; +end + +% setup default initial values, if necessary +if ( isempty(species_init) ) + species_init = initialize_species( parameters ); +end +% check that species_init has proper dimensions +if ( size(species_init,1) ~= 1 || size(species_init,2) ~= $n_species ) + fprintf( 1, 'Error: size of species_init argument is invalid! Correct size = [1 $n_species].\\n' ); + err = 1; + return; +end + +% setup default timepoints, if necessary +if ( isempty(timepoints) ) + timepoints = linspace($t_start,$t_end,$n_steps+1)'; +end +% check that timepoints has proper dimensions +if ( size(timepoints,1) < 2 || size(timepoints,2) ~= 1 ) + fprintf( 1, 'Error: size of timepoints argument is invalid! Correct size = [t 1], t>1.\\n' ); + err = 1; + return; +end + +% setup default suppress_plot, if necessary +if ( isempty(suppress_plot) ) + suppress_plot = 0; +end +% check that suppress_plot has proper dimensions +if ( size(suppress_plot,1) ~= 1 || size(suppress_plot,2) ~= 1 ) + fprintf( 1, 'Error: suppress_plots argument should be a scalar!\\n' ); + err = 1; + return; +end + +% define parameter labels (this is for the user's reference!) +param_labels = { $mscript_param_names }; + + + +%% Integrate Network Model + +% calculate expressions +[expressions] = calc_expressions( parameters ); + +% set ODE integrator options +$mscript_call_odeset + +% define derivative function +rhs_fcn = @(t,y)( calc_species_deriv( t, y, expressions ) ); + +% simulate model system (stiff integrator) +try + [~, species_out] = ode15s( rhs_fcn, timepoints, species_init', opts ); + if(length(timepoints) ~= size(species_out,1)) + exception = MException('ODE15sError:MissingOutput','Not all timepoints output\\n'); + throw(exception); + end +catch + err = 1; + fprintf( 1, 'Error: some problem encountered while integrating ODE network!\\n' ); + return; +end + +% calculate observables +observables_out = zeros( length(timepoints), $n_observables ); +for t = 1 : length(timepoints) + observables_out(t,:) = calc_observables( species_out(t,:), expressions ); +end + + +%% Plot Output, if desired + +if ( ~suppress_plot ) + + % define plot labels +$mscript_plot_labels + % construct figure +$mscript_make_plot +end + + +%~~~~~~~~~~~~~~~~~~~~~% +% END of main script! % +%~~~~~~~~~~~~~~~~~~~~~% + + +% initialize species function +function [species_init] = initialize_species( params ) + + species_init = zeros(1,$n_species); +$mscript_species_init +end + + +% user-defined functions +$user_fcn_definitions + + +% Calculate expressions +function [ expressions ] = calc_expressions ( parameters ) + + expressions = zeros(1,$n_expressions); +$calc_expressions_string +end + + + +% Calculate observables +function [ observables ] = calc_observables ( species, expressions ) + + observables = zeros(1,$n_observables); +$calc_observables_string +end + + +% Calculate ratelaws +function [ ratelaws ] = calc_ratelaws ( species, expressions, observables ) + + ratelaws = zeros(1,$n_observables); +$calc_ratelaws_string +end + +% Calculate species derivatives +function [ Dspecies ] = calc_species_deriv ( time, species, expressions ) + + % initialize derivative vector + Dspecies = zeros($n_species,1); + + % update observables + [ observables ] = calc_observables( species, expressions ); + + % update ratelaws + [ ratelaws ] = calc_ratelaws( species, expressions, observables ); + + % calculate derivatives +$calc_derivs_string +end + + +end +EOF + + close(Mscript); + print "Wrote M-file script $mscript_path.\n"; + return (); +} + + + +### +### +### + + + + + + +sub writeMexfile +{ + my $model = shift; + my $params = (@_) ? shift : {}; + + # a place to hold errors + my $err; + + # nothing to do if NO_EXEC is true + return '' if $BNGModel::NO_EXEC; + + # nothing to do if there are no reactions + if ( @{$model->RxnList->Array}==0 ) + { + return "writeMexfile() has nothing to do: no reactions in current model. " + ."Did you remember to call generate_network() before attempting to " + ."write network output?"; + } + + # get reference to parameter list + my $plist = $model->ParamList; + + # get model name + my $model_name = $model->Name; + + # Strip prefixed path + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : undef; + if ( $suffix ) + { $prefix .= "_${suffix}"; } + + # split prefix into volume, path and filebase + my ($vol, $path, $filebase) = File::Spec->splitpath($prefix); + + # define mexfile name + my $mex_filebase = "${filebase}_cvode"; + my $mex_filename = "${mex_filebase}.c"; + my $mex_path = File::Spec->catpath($vol,$path,$mex_filename); + + # define m-script files name + my $mscript_filebase = "${filebase}"; + my $mscript_filename = "${mscript_filebase}.m"; + my $mscript_path = File::Spec->catpath($vol,$path,$mscript_filename); + my $mscript_filebase_caps = uc $mscript_filebase; + + # configure options + my $cvode_abstol = 1e-6; + if ( exists $params->{'atol'} ) + { $cvode_abstol = $params->{'atol'}; } + + my $cvode_reltol = 1e-8; + if ( exists $params->{'rtol'} ) + { $cvode_reltol = $params->{'rtol'}; } + + my $cvode_max_num_steps = 2000; + if ( exists $params->{'max_num_steps'} ) + { $cvode_max_num_steps = $params->{'max_num_steps'}; } + + my $cvode_max_err_test_fails = 7; + if ( exists $params->{'max_err_test_fails'} ) + { $cvode_max_err_test_fails = $params->{'max_err_test_fails'}; } + + my $cvode_max_conv_fails = 10; + if ( exists $params->{'max_conv_fails'} ) + { $cvode_max_conv_fails = $params->{'max_conv_fails'}; } + + my $cvode_max_step = '0.0'; + if ( exists $params->{'max_step'} ) + { $cvode_max_step = $params->{'max_step'}; } + + # Stiff = CV_BDF,CV_NEWTON (Default); Non-stiff = CV_ADAMS,CV_FUNCTIONAL + my $cvode_linear_multistep = 'CV_BDF'; + my $cvode_nonlinear_solver = 'CV_NEWTON'; + if ( exists $params->{'stiff'} ) + { + # if stiff is FALSE, then change to CV_ADAMS and CV_FUNCTIONAL + unless ( $params->{'stiff'} ) + { + $cvode_linear_multistep = 'CV_ADAMS'; + $cvode_nonlinear_solver = 'CV_FUNCTIONAL'; + } + } + + # set sparse option (only permitted with CV_NEWTON) + my $cvode_linear_solver; + if ( ($cvode_nonlinear_solver eq 'CV_NEWTON') and ($params->{'sparse'}) ) + { + $cvode_linear_solver = "flag = CVSpgmr(cvode_mem, PREC_NONE, 0);\n" + ." if (check_flag(&flag, \"CVSpgmr\", 1))"; + } + else + { + $cvode_linear_solver = "flag = CVDense(cvode_mem, __N_SPECIES__);\n" + ." if (check_flag(&flag, \"CVDense\", 1))"; + } + + # time options for mscript + my $t_start = 0; + if ( exists $params->{'t_start'} ) + { $t_start = $params->{'t_start'}; } + + my $t_end = 10; + if ( exists $params->{'t_end'} ) + { $t_end = $params->{'t_end'}; } + + my $n_steps = 20; + if ( exists $params->{'n_steps'} ) + { $n_steps = $params->{'n_steps'}; } + + # code snippet for cleaning up dynamic memory before exiting CVODE-MEX + my $cvode_cleanup_memory = "{ \n" + ." N_VDestroy_Serial(expressions);\n" + ." N_VDestroy_Serial(observables);\n" + ." N_VDestroy_Serial(ratelaws); \n" + ." N_VDestroy_Serial(species); \n" + ." CVodeFree(&cvode_mem); \n" + ." return_status[0] = 1; \n" + ." return; \n" + ." } "; + + # Index parameters associated with Constants, ConstantExpressions and Observables + ($err) = $plist->indexParams(); + if ($err) { return $err }; + + # and retrieve a string of expression definitions + my $n_parameters = $plist->countType( 'Constant' ); + my $n_expressions = $plist->countType( 'ConstantExpression' ) + $n_parameters; + (my $calc_expressions_string, $err) = $plist->getCVodeExpressionDefs(); + if ($err) { return $err }; + + # get list of parameter names and defintions for matlab + my $mscript_param_names; + my $mscript_param_values; + ($mscript_param_names, $mscript_param_values, $err) = $plist->getMatlabConstantNames(); + if ($err) { return $err }; + + + # generate CVode references for species + # (Do this now, because we need references to CVode species for Observable definitions and Rxn Rates) + my $n_species = scalar @{$model->SpeciesList->Array}; + + + # retrieve a string of observable definitions + my $n_observables = scalar @{$model->Observables}; + my $calc_observables_string; + ($calc_observables_string, $err) = $plist->getCVodeObservableDefs(); + if ($err) { return $err }; + + # get list of observable names for matlab + my $mscript_observable_names; + ($mscript_observable_names, $err) = $plist->getMatlabObservableNames(); + if ($err) { return $err }; + + # Construct user-defined functions + my $user_fcn_declarations = ''; + my $user_fcn_definitions = ''; + foreach my $param ( @{ $model->ParamList->Array } ) + { + if ( $param->Type eq 'Function' ) + { + # get reference to the actual Function + my $fcn = $param->Ref; + + # don't write function if it depends on a local observable evaluation (this is useless + # since CVode can't do local evaluations) + next if ( $fcn->checkLocalDependency($plist) ); + + # get function declaration, add it to the user_fcn_declarations string + $user_fcn_declarations .= $fcn->toCVodeString( $plist, {fcn_mode=>'declare',indent=>''} ); + + # get function definition + my $fcn_defn = $fcn->toCVodeString( $plist, {fcn_mode=>'define', indent=>''} ); + + # add definition to the user_fcn_definitions string + $user_fcn_definitions .= $fcn_defn . "\n"; + } + } + + # index reactions + ($err) = $model->RxnList->updateIndex( $plist ); + if ($err) { return $err }; + + # retrieve a string of reaction rate definitions + my $n_reactions = scalar @{$model->RxnList->Array}; + my $calc_ratelaws_string; + ($calc_ratelaws_string, $err) = $model->RxnList->getCVodeRateDefs( $plist ); + if ($err) { return $err }; + + + # get stoichiometry matrix (sparse encoding in a hashmap) + my $stoich_hash = {}; + ($err) = $model->RxnList->calcStoichMatrix( $stoich_hash ); + + # retrieve a string of species deriv definitions + my $calc_derivs_string; + ($calc_derivs_string, $err) = $model->SpeciesList->toCVodeString( $model->RxnList, $stoich_hash, $plist ); + if ($err) { return $err }; + + + + # get list of species names and initial value expressions for matlab + my $mscript_species_names; + my $mscript_species_init; + ($mscript_species_names, $mscript_species_init, $err) = $model->SpeciesList->getMatlabSpeciesNames( $model ); + if ($err) { return $err }; + + + ## Set up MATLAB Plot + # fontsizes + my $title_fontsize = 14; + my $axislabel_fontsize = 12; + my $legend_fontsize = 10; + + # generate code snippets for plotting observables or species + my $mscript_plot_labels; + my $mscript_make_plot; + + # get ylabel (either Number of Concentration) + my $ylabel; + if ( $model->SubstanceUnits eq 'Number' ) + { $ylabel = 'number'; } + elsif ( $model->SubstanceUnits eq 'Concentration' ) + { $ylabel = 'concentration'; } + else + { $ylabel = 'number or concentration'; } + + + if ( @{$model->Observables} ) + { # plot observables + $mscript_plot_labels = " observable_labels = { $mscript_observable_names };\n"; + + $mscript_make_plot = " plot(timepoints,observables_out);\n" + ." title('${mscript_filebase} observables','fontSize',${title_fontsize},'Interpreter','none');\n" + ." axis([${t_start} timepoints(end) 0 inf]);\n" + ." legend(observable_labels,'fontSize',${legend_fontsize},'Interpreter','none');\n" + ." xlabel('time','fontSize',${axislabel_fontsize},'Interpreter','none');\n" + ." ylabel('${ylabel}','fontSize',${axislabel_fontsize},'Interpreter','none');\n"; + + } + else + { # plot species + $mscript_plot_labels = " species_labels = { $mscript_species_names };\n"; + + $mscript_make_plot = " plot(timepoints,species_out);\n" + ." title('${mscript_filebase} species','fontSize',${title_fontsize},'Interpreter','none');\n" + ." axis([${t_start} timepoints(end) 0 inf]);\n" + ." legend(species_labels,'fontSize',${legend_fontsize},'Interpreter','none');\n" + ." xlabel('time','fontSize',${axislabel_fontsize},'Interpreter','none');\n" + ." ylabel('${ylabel}','fontSize',${axislabel_fontsize},'Interpreter','none');\n"; + } + + + # open Mexfile and begin printing... + open( Mexfile, ">$mex_path" ) or die "Couldn't open $mex_path: $!\n"; + print Mexfile <<"EOF"; +/* +** ${mex_filename} +** +** Cvode-Mex implementation of BioNetGen model '$model_name'. +** +** Code Adapted from templates provided by Mathworks and Sundials. +** QUESTIONS about the code generator? Email justinshogg\@gmail.com +** +** Requires the CVODE libraries: sundials_cvode and sundials_nvecserial. +** https://computation.llnl.gov/casc/sundials/main.html +** +**----------------------------------------------------------------------------- +** +** COMPILE in MATLAB: +** mex -L -I ... +** -lsundials_nvecserial -lsundials_cvode -lm ${mex_filename} +** +** note1: if cvode is in your library path, you can omit path specifications. +** +** note2: if linker complains about lib stdc++, try removing "-lstdc++" +** from the mex configuration file "gccopts.sh". This should be in the +** matlab bin folder. +** +**----------------------------------------------------------------------------- +** +** EXECUTE in MATLAB: +** [error_status, species_out, observables_out] +** = ${mex_filebase}( timepoints, species_init, parameters ) +** +** timepoints : column vector of time points returned by integrator. +** parameters : row vector of $n_parameters parameters. +** species_init : row vector of $n_species initial species populations. +** +** error_status : 0 if the integrator exits without error, non-zero otherwise. +** species_out : species population trajectories +** (columns correspond to states, rows correspond to time). +** observables_out : observable trajectories +** (columns correspond to observables, rows correspond to time). +*/ + +/* Library headers */ +#include "mex.h" +#include "matrix.h" +#include +#include +#include /* prototypes for CVODE */ +#include /* serial N_Vector */ +#include /* prototype for CVDense */ +#include /* prototype for CVSpgmr */ + +/* Problem Dimensions */ +#define __N_PARAMETERS__ $n_parameters +#define __N_EXPRESSIONS__ $n_expressions +#define __N_OBSERVABLES__ $n_observables +#define __N_RATELAWS__ $n_reactions +#define __N_SPECIES__ $n_species + +/* core function declarations */ +void mexFunction ( int nlhs, mxArray *plhs[], int nrhs, const mxArray *prhs[] ); +int check_flag ( void *flagvalue, char *funcname, int opt ); +void calc_expressions ( N_Vector expressions, double * parameters ); +void calc_observables ( N_Vector observables, N_Vector species, N_Vector expressions ); +void calc_ratelaws ( N_Vector ratelaws, N_Vector species, N_Vector expressions, N_Vector observables ); +int calc_species_deriv ( realtype time, N_Vector species, N_Vector Dspecies, void * f_data ); + +/* user-defined function declarations */ +$user_fcn_declarations + +/* user-defined function definitions */ +$user_fcn_definitions + +/* Calculate expressions */ +void +calc_expressions ( N_Vector expressions, double * parameters ) +{ +$calc_expressions_string +} + +/* Calculate observables */ +void +calc_observables ( N_Vector observables, N_Vector species, N_Vector expressions ) +{ +$calc_observables_string +} + +/* Calculate ratelaws */ +void +calc_ratelaws ( N_Vector ratelaws, N_Vector species, N_Vector expressions, N_Vector observables ) +{ +$calc_ratelaws_string +} + + +/* Calculate species derivatives */ +int +calc_species_deriv ( realtype time, N_Vector species, N_Vector Dspecies, void * f_data ) +{ + int return_val; + N_Vector * temp_data; + + N_Vector expressions; + N_Vector observables; + N_Vector ratelaws; + + /* cast temp_data */ + temp_data = (N_Vector*)f_data; + + /* sget ratelaws Vector */ + expressions = temp_data[0]; + observables = temp_data[1]; + ratelaws = temp_data[2]; + + /* calculate observables */ + calc_observables( observables, species, expressions ); + + /* calculate ratelaws */ + calc_ratelaws( ratelaws, species, expressions, observables ); + + /* calculate derivatives */ +$calc_derivs_string + + return(0); +} + + +/* +** ======== +** main MEX +** ======== +*/ +void mexFunction( int nlhs, mxArray * plhs[], int nrhs, const mxArray * prhs[] ) +{ + /* variables */ + double * return_status; + double * species_out; + double * observables_out; + double * parameters; + double * species_init; + double * timepoints; + size_t n_timepoints; + size_t i; + size_t j; + + /* intermediate data vectors */ + N_Vector expressions; + N_Vector observables; + N_Vector ratelaws; + + /* array to hold pointers to data vectors */ + N_Vector temp_data[3]; + + /* CVODE specific variables */ + realtype reltol; + realtype abstol; + realtype time; + N_Vector species; + void * cvode_mem; + int flag; + + /* check number of input/output arguments */ + if (nlhs != 3) + { mexErrMsgTxt("syntax: [err_flag, species_out, obsv_out] = network_mex( timepoints, species_init, params )"); } + if (nrhs != 3) + { mexErrMsgTxt("syntax: [err_flag, species_out, obsv_out] = network_mex( timepoints, species_init, params )"); } + + + /* make sure timepoints has correct dimensions */ + if ( (mxGetM(prhs[0]) < 2) || (mxGetN(prhs[0]) != 1) ) + { mexErrMsgTxt("TIMEPOINTS must be a column vector with 2 or more elements."); } + + /* make sure species_init has correct dimensions */ + if ( (mxGetM(prhs[1]) != 1) || (mxGetN(prhs[1]) != __N_SPECIES__) ) + { mexErrMsgTxt("SPECIES_INIT must be a row vector with $n_species elements."); } + + /* make sure params has correct dimensions */ + if ( (mxGetM(prhs[2]) != 1) || (mxGetN(prhs[2]) != __N_PARAMETERS__) ) + { mexErrMsgTxt("PARAMS must be a column vector with $n_parameters elements."); } + + /* get pointers to input arrays */ + timepoints = mxGetPr(prhs[0]); + species_init = mxGetPr(prhs[1]); + parameters = mxGetPr(prhs[2]); + + /* get number of timepoints */ + n_timepoints = mxGetM(prhs[0]); + + /* Create an mxArray for output trajectories */ + plhs[0] = mxCreateDoubleMatrix(1, 1, mxREAL ); + plhs[1] = mxCreateDoubleMatrix(n_timepoints, __N_SPECIES__, mxREAL); + plhs[2] = mxCreateDoubleMatrix(n_timepoints, __N_OBSERVABLES__, mxREAL); + + /* get pointers to output arrays */ + return_status = mxGetPr(plhs[0]); + species_out = mxGetPr(plhs[1]); + observables_out = mxGetPr(plhs[2]); + + /* initialize intermediate data vectors */ + expressions = NULL; + expressions = N_VNew_Serial(__N_EXPRESSIONS__); + if (check_flag((void *)expressions, "N_VNew_Serial", 0)) + { + return_status[0] = 1; + return; + } + + observables = NULL; + observables = N_VNew_Serial(__N_OBSERVABLES__); + if (check_flag((void *)observables, "N_VNew_Serial", 0)) + { + N_VDestroy_Serial(expressions); + return_status[0] = 1; + return; + } + + ratelaws = NULL; + ratelaws = N_VNew_Serial(__N_RATELAWS__); + if (check_flag((void *)ratelaws, "N_VNew_Serial", 0)) + { + N_VDestroy_Serial(expressions); + N_VDestroy_Serial(observables); + return_status[0] = 1; + return; + } + + /* set up pointers to intermediate data vectors */ + temp_data[0] = expressions; + temp_data[1] = observables; + temp_data[2] = ratelaws; + + /* calculate expressions (expressions are constant, so only do this once!) */ + calc_expressions( expressions, parameters ); + + + /* SOLVE model equations! */ + species = NULL; + cvode_mem = NULL; + + /* Set the scalar relative tolerance */ + reltol = $cvode_reltol; + abstol = $cvode_abstol; + + /* Create serial vector for Species */ + species = N_VNew_Serial(__N_SPECIES__); + if (check_flag((void *)species, "N_VNew_Serial", 0)) + { + N_VDestroy_Serial(expressions); + N_VDestroy_Serial(observables); + N_VDestroy_Serial(ratelaws); + return_status[0] = 1; + return; + } + for ( i = 0; i < __N_SPECIES__; i++ ) + { NV_Ith_S(species,i) = species_init[i]; } + + /* write initial species populations into species_out */ + for ( i = 0; i < __N_SPECIES__; i++ ) + { species_out[i*n_timepoints] = species_init[i]; } + + /* write initial observables populations into species_out */ + calc_observables( observables, species, expressions ); + for ( i = 0; i < __N_OBSERVABLES__; i++ ) + { observables_out[i*n_timepoints] = NV_Ith_S(observables,i); } + + /* Call CVodeCreate to create the solver memory: + * CV_ADAMS or CV_BDF is the linear multistep method + * CV_FUNCTIONAL or CV_NEWTON is the nonlinear solver iteration + * A pointer to the integrator problem memory is returned and stored in cvode_mem. + */ + cvode_mem = CVodeCreate($cvode_linear_multistep, $cvode_nonlinear_solver); + if (check_flag((void *)cvode_mem, "CVodeCreate", 0)) + $cvode_cleanup_memory + + + + /* Call CVodeInit to initialize the integrator memory: + * cvode_mem is the pointer to the integrator memory returned by CVodeCreate + * rhs_func is the user's right hand side function in y'=f(t,y) + * T0 is the initial time + * y is the initial dependent variable vector + */ + flag = CVodeInit(cvode_mem, calc_species_deriv, timepoints[0], species); + if (check_flag(&flag, "CVodeInit", 1)) + $cvode_cleanup_memory + + /* Set scalar relative and absolute tolerances */ + flag = CVodeSStolerances(cvode_mem, reltol, abstol); + if (check_flag(&flag, "CVodeSStolerances", 1)) + $cvode_cleanup_memory + + /* pass params to rhs_func */ + flag = CVodeSetUserData(cvode_mem, &temp_data); + if (check_flag(&flag, "CVodeSetFdata", 1)) + $cvode_cleanup_memory + + /* select linear solver */ + $cvode_linear_solver + $cvode_cleanup_memory + + flag = CVodeSetMaxNumSteps(cvode_mem, $cvode_max_num_steps); + if (check_flag(&flag, "CVodeSetMaxNumSteps", 1)) + $cvode_cleanup_memory + + flag = CVodeSetMaxErrTestFails(cvode_mem, $cvode_max_err_test_fails); + if (check_flag(&flag, "CVodeSetMaxErrTestFails", 1)) + $cvode_cleanup_memory + + flag = CVodeSetMaxConvFails(cvode_mem, $cvode_max_conv_fails); + if (check_flag(&flag, "CVodeSetMaxConvFails", 1)) + $cvode_cleanup_memory + + flag = CVodeSetMaxStep(cvode_mem, $cvode_max_step); + if (check_flag(&flag, "CVodeSetMaxStep", 1)) + $cvode_cleanup_memory + + /* integrate to each timepoint */ + for ( i=1; i < n_timepoints; i++ ) + { + flag = CVode(cvode_mem, timepoints[i], species, &time, CV_NORMAL); + if (check_flag(&flag, "CVode", 1)) + { + N_VDestroy_Serial(expressions); + N_VDestroy_Serial(observables); + N_VDestroy_Serial(ratelaws); + N_VDestroy_Serial(species); + CVodeFree(&cvode_mem); + return_status[0] = 1; + return; + } + + /* copy species output from nvector to matlab array */ + for ( j = 0; j < __N_SPECIES__; j++ ) + { species_out[j*n_timepoints + i] = NV_Ith_S(species,j); } + + /* copy observables output from nvector to matlab array */ + calc_observables( observables, species, expressions ); + for ( j = 0; j < __N_OBSERVABLES__; j++ ) + { observables_out[j*n_timepoints + i] = NV_Ith_S(observables,j); } + } + + /* Free vectors */ + N_VDestroy_Serial(expressions); + N_VDestroy_Serial(observables); + N_VDestroy_Serial(ratelaws); + N_VDestroy_Serial(species); + + /* Free integrator memory */ + CVodeFree(&cvode_mem); + + return; +} + + +/* Check function return value... + * opt == 0 means SUNDIALS function allocates memory so check if + * returned NULL pointer + * opt == 1 means SUNDIALS function returns a flag so check if + * flag >= 0 + * opt == 2 means function allocates memory so check if returned + * NULL pointer + */ +int check_flag(void *flagvalue, char *funcname, int opt) +{ + int *errflag; + + /* Check if SUNDIALS function returned NULL pointer - no memory allocated */ + if (opt == 0 && flagvalue == NULL) + { + mexPrintf( "\\nSUNDIALS_ERROR: %s() failed - returned NULL pointer\\n", funcname ); + return(1); + } + + /* Check if flag < 0 */ + else if (opt == 1) + { + errflag = (int *) flagvalue; + if (*errflag < 0) + { + mexPrintf( "\\nSUNDIALS_ERROR: %s() failed with flag = %d\\n", funcname, *errflag ); + return(1); + } + } + + /* Check if function returned NULL pointer - no memory allocated */ + else if (opt == 2 && flagvalue == NULL) + { + mexPrintf( "\\nMEMORY_ERROR: %s() failed - returned NULL pointer\\n", funcname ); + return(1); + } + + return(0); +} +EOF + close(Mexfile); + + + + # open Mexfile and begin printing... + open( Mscript, ">$mscript_path" ) or die "Couldn't open $mscript_path: $!\n"; + print Mscript <<"EOF"; +function [err, timepoints, species_out, observables_out ] = ${mscript_filebase}( timepoints, species_init, parameters, suppress_plot ) +%${mscript_filebase_caps} Integrate reaction network and plot observables. +% Integrates the reaction network corresponding to the BioNetGen model +% '${model_name}' and then (optionally) plots the observable trajectories, +% or species trajectories if no observables are defined. Trajectories are +% generated using either default or user-defined parameters and initial +% species values. Integration is performed by the CVode library interfaced +% to MATLAB via the MEX interface. Before running this script, the model +% source in file ${mex_filename} must be compiled (see that file for details). +% ${mscript_filebase_caps} returns an error value, a vector of timepoints, +% species trajectories, and observable trajectories. +% +% [err, timepoints, species_out, observables_out] +% = ${mscript_filebase}( timepoints, species_init, parameters, suppress_plot ) +% +% INPUTS: +% ------- +% timepoints : column vector of time points returned by integrator. +% species_init : row vector of $n_species initial species populations. +% parameters : row vector of $n_parameters model parameters. +% suppress_plot : 0 if a plot is desired (default), 1 if plot is suppressed. +% +% Note: to specify default value for an input argument, pass the empty array. +% +% OUTPUTS: +% -------- +% err : 0 if the integrator exits without error, non-zero otherwise. +% timepoints : a row vector of timepoints returned by the integrator. +% species_out : array of species population trajectories +% (columns correspond to species, rows correspond to time). +% observables_out : array of observable trajectories +% (columns correspond to observables, rows correspond to time). +% +% QUESTIONS about the BNG Mfile generator? Email justinshogg\@gmail.com + + + +%% Process input arguments + +% define any missing arguments +if ( nargin < 1 ) + timepoints = []; +end + +if ( nargin < 2 ) + species_init = []; +end + +if ( nargin < 3 ) + parameters = []; +end + +if ( nargin < 4 ) + suppress_plot = 0; +end + + +% initialize outputs (to avoid error msgs if script terminates early +err = 0; +species_out = []; +observables_out = []; + + +% setup default parameters, if necessary +if ( isempty(parameters) ) + parameters = [ $mscript_param_values ]; +end +% check that parameters has proper dimensions +if ( size(parameters,1) ~= 1 || size(parameters,2) ~= $n_parameters ) + fprintf( 1, 'Error: size of parameter argument is invalid! Correct size = [1 $n_parameters].\\n' ); + err = 1; + return; +end + +% setup default initial values, if necessary +if ( isempty(species_init) ) + species_init = initialize_species( parameters ); +end +% check that species_init has proper dimensions +if ( size(species_init,1) ~= 1 || size(species_init,2) ~= $n_species ) + fprintf( 1, 'Error: size of species_init argument is invalid! Correct size = [1 $n_species].\\n' ); + err = 1; + return; +end + +% setup default timepoints, if necessary +if ( isempty(timepoints) ) + timepoints = linspace($t_start,$t_end,$n_steps+1)'; +end +% check that timepoints has proper dimensions +if ( size(timepoints,1) < 2 || size(timepoints,2) ~= 1 ) + fprintf( 1, 'Error: size of timepoints argument is invalid! Correct size = [t 1], t>1.\\n' ); + err = 1; + return; +end + +% setup default suppress_plot, if necessary +if ( isempty(suppress_plot) ) + suppress_plot = 0; +end +% check that suppress_plot has proper dimensions +if ( size(suppress_plot,1) ~= 1 || size(suppress_plot,2) ~= 1 ) + fprintf( 1, 'Error: suppress_plots argument should be a scalar!\\n' ); + err = 1; + return; +end + +% define parameter labels (this is for the user's reference!) +param_labels = { $mscript_param_names }; + + + +%% Integrate Network Model +try + % run simulation + [err, species_out, observables_out] = ${mex_filebase}( timepoints, species_init, parameters ); +catch + fprintf( 1, 'Error: some problem integrating ODE network! (CVODE exitflag %d)\\n', err ); + err = 1; + return; +end + + + +%% Plot Output, if desired + +if ( ~suppress_plot ) + + % define plot labels +$mscript_plot_labels + % construct figure +$mscript_make_plot +end + + + +%~~~~~~~~~~~~~~~~~~~~~% +% END of main script! % +%~~~~~~~~~~~~~~~~~~~~~% + + + +% initialize species function +function [species_init] = initialize_species( params ) + + species_init = zeros(1,$n_species); +$mscript_species_init +end + + +end +EOF + close Mscript; + print "Wrote Mexfile $mex_path and M-file script $mscript_path.\n"; + return (); +} + + + +### +### +### + + + +sub writeMfile_QueryNames +{ + my $model = shift; + my $plist = $model->ParamList; + my $slist = $model->SpeciesList; + my $err; + + my $mscript_param_names; + my $mscript_param_values; + ($mscript_param_names, $mscript_param_values, $err) = $plist->getMatlabConstantNames(); + if ($err) { return ($err) }; + + my $mscript_observable_names; + ($mscript_observable_names, $err) = $plist->getMatlabObservableNames(); + if ($err) { return ($err) }; + + my $mscript_species_names; + ($mscript_species_names, $err) = $slist->getMatlabSpeciesNamesOnly(); + if ($err) { return ($err) }; + + my $q_mscript = 'QueryNames.m'; + + open(Q_Mscript,">$q_mscript"); + print Q_Mscript <<"EOF"; +function [ param_labels, param_defaults, obs_labels, species_labels] = QueryNames( inputlist ) +% % Loads all the parameter labels, parameter defaults, observable labels and species labels in the model +% % If generate_network() was executed, then the nanmes of all species are passed +% % If generate_network() was not executed, then the names of the seed speceis are passed + + param_labels = { $mscript_param_names }; + param_defaults = [ $mscript_param_values ]; + obs_labels = { $mscript_observable_names }; + species_labels = { $mscript_species_names }; +end + +EOF + close Q_Mscript; + print "Wrote M-file script $q_mscript.\n"; + return (); + +} + + + +### +### +### + + + +sub writeMfile_ParametersObservables +{ + # John Sekar created this subroutine + my $model = shift; + my $params = (@_) ? shift : {}; + + my $err; + + #Get ref to parameter list + my $plist = $model->ParamList; + + #Names of M-file + my $par_mscript = 'ParameterList.m'; + my $obs_mscript = 'ObservableList.m'; + + #Getting param names and observable names + my $mscript_param_names; + my $mscript_param_values; + ($mscript_param_names, $mscript_param_values, $err) = $plist->getMatlabConstantNames(); + if ($err) { return ($err) }; + $mscript_param_names =~ s/[\\]//g; + + my $mscript_observable_names; + ($mscript_observable_names, $err) = $plist->getMatlabObservableNames(); + if ($err) { return ($err) }; + $mscript_observable_names =~ s/[\\]//g; + + + #Writing parameter list script + open( Par_Mscript, ">$par_mscript" ) || die "Couldn't open $par_mscript: $!\n"; + print Par_Mscript <<"EOF"; +function [outputlist,defaultvals ] = ParameterList( inputlist ) +% Used to manipulate and access parameter names +% If inputlist is empty, the entire list of labels is given as output +% If inputlist is a vector of indices, output is a cell array of parameter +% names corresponding to those indices, returns default error if not found +% If inputlist is a cell array of names, output is a vector of indices +% corresponding to those parameter names, returns zero if not found + param_labels = { $mscript_param_names }; + param_defaults = [ $mscript_param_values ]; + + param_num = max(size(param_labels)); + + if nargin < 1 + outputlist = param_labels; + defaultvals = param_defaults; + return; + end + + defaultvals = zeros(size(inputlist)); + + if(isnumeric(inputlist)) + outputlist = cell(size(inputlist)); + + + for i=1:1:max(size(inputlist)) + outputlist{i} = param_labels{inputlist(i)}; + defaultvals(i) = param_defaults(inputlist(i)); + end + end + + if(iscellstr(inputlist)) + outputlist = zeros(size(inputlist)); + for i=1:1:max(size(inputlist)) + compare = strcmp(inputlist{i},param_labels); + if(sum(compare)>0) + outputlist(i) = find(compare,1); + if(outputlist(i)) + defaultvals(i) = param_defaults(outputlist(i)); + end + end + + end + end +end +EOF + close Par_Mscript; + print "Wrote M-file script $par_mscript.\n"; + + #Writing observable list script + open( Obs_Mscript, ">$obs_mscript" ) || die "Couldn't open $obs_mscript: $!\n"; + print Obs_Mscript <<"EOF"; +function [outputlist ] = ObservableList( inputlist ) +% Used to manipulate and access observable names +% If inputlist is empty, the entire list of labels is given as output +% If inputlist is a vector of indices, output is a cell array of observable +% names corresponding to those indices, returns default error if not found +% If inputlist is a cell array of names, output is a vector of indices +% corresponding to those observable names, returns zero if not found + obs_labels = { $mscript_observable_names }; + obs_num = max(size(obs_labels)); + + if nargin < 1 + outputlist = obs_labels; + return; + end + + if(isnumeric(inputlist)) + outputlist = cell(size(inputlist)); + for i=1:1:max(size(inputlist)) + outputlist{i} = obs_labels{inputlist(i)}; + end + end + + if(iscellstr(inputlist)) + outputlist = zeros(size(inputlist)); + for i=1:1:max(size(inputlist)) + compare = strcmp(inputlist{i},obs_labels); + if(sum(compare)>0) + outputlist(i) = find(compare,1); + else + outputlist(i) = 0; + end + end +end +EOF + close Obs_Mscript; + print "Wrote M-file script $obs_mscript.\n"; + return (); +} + + + +### +### +### + + + +sub writeLatex +{ + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + return '' if $BNGModel::NO_EXEC; + + unless ( $model->RxnList ) + { return "writeLatex(): No reactions in current model--nothing to do."; } + + # parameter list + my $plist = $model->ParamList; + + # model name + my $model_name = $model->Name; + + # Strip prefixed path + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : undef; + unless ( $suffix eq '' ) { $prefix .= "_${suffix}"; } + + # latex filename + my $file = "${prefix}.tex"; + + # open file + my $Lfile; + open( $Lfile, ">$file" ) or die "Couldn't open $file: $!\n"; + + my $version = BNGversion(); + print$Lfile "% Latex formatted differential equations for model $prefix created by BioNetGen $version\n"; + + # Document Header + print $Lfile <<'EOF'; +\documentclass{article} +\begin{document} +EOF + + # Dimensions + my $Nspecies = scalar @{$model->SpeciesList->Array}; + my $Nreactions = scalar @{$model->RxnList->Array}; + print $Lfile "\\section{Model Summary}\n"; + printf $Lfile "The model has %d species and %d reactions.\n", $Nspecies, $Nreactions; + print $Lfile "\n"; + + + # Stoichiometry matrix + my %S = (); + my @fluxes = (); + my $irxn = 1; + foreach my $rxn ( @{$model->RxnList->Array} ) + { + # Each reactant contributes a -1 + foreach my $r ( @{$rxn->Reactants} ) + { + --$S{ $r->Index }{$irxn}; + } + + # Each product contributes a +1 + foreach my $p ( @{$rxn->Products} ) + { + ++$S{ $p->Index }{$irxn}; + } + my ($flux, $err) = $rxn->RateLaw->toLatexString( $rxn->Reactants, $rxn->StatFactor, + $model->ParamList ); + if ($err) { return $err; } + push @fluxes, $flux; + ++$irxn; + } + + print $Lfile "\\section{Differential Equations}\n"; + print $Lfile "\\begin{eqnarray*}\n"; + foreach my $ispec ( sort {$a <=> $b} keys %S ) + { + printf $Lfile "\\dot{x_{%d}}&=& ", $ispec; + my $nrxn = 1; + foreach my $irxn ( sort { $a <=> $b } keys %{ $S{$ispec} } ) + { + my $mod; + my $s = $S{$ispec}{$irxn}; + if ( $s == 1 ) { + $mod = "+"; + } + elsif ( $s == -1 ) { + $mod = "-"; + } + elsif ( $s > 0 ) { + $mod = "+$s"; + } + else { + $mod = "+($s)"; + } + if ( ($nrxn % 5) == 0 ) { print $Lfile "\\\\ &&"; } + if ($s) + { + printf $Lfile " %s %s", $mod, $fluxes[ $irxn - 1 ]; + ++$nrxn; + } + } + + if ( $nrxn == 1 ) { print $Lfile "0"; } + print $Lfile "\n\\\\\n"; + } + print $Lfile "\\end{eqnarray*}\n"; + print $Lfile "\n"; + + # Document Footer + print $Lfile <<'EOF'; +\end{document} +EOF + close $Lfile; + print "Wrote Latex equations to $file.\n"; + return; +} + +sub writeMfile_all +{ + +# Author: John Sekar +# Writes 3 files +# initSpecies_$name.m which holds the species initialization relations +# $name.m which is the model simulator (same as writeMfile) +# bngModel_$name.m which is a class which inherits bngModel from the MatLab toolbox + my $model = shift @_; + my $params = @_ ? shift @_ : {}; + + # a place to hold errors + my $err; + + # nothing to do if NO_EXEC is true + return '' if $BNGModel::NO_EXEC; + + # nothing to do if there are no reactions + unless ( $model->RxnList ) + { + return ( "writeMfile() has nothing to do: no reactions in current model.\n" + ." Did you remember to call generate_network() before attempting to\n" + ." write network output?"); + } + + # get reference to parameter list + my $plist = $model->ParamList; + + + # get model name + my $model_name = $model->Name; + + # Build output file name + # ..use prefix if defined, otherwise use model name + my $prefix = defined $params->{prefix} ? $model->getOutputPrefix( $params->{prefix} ) : $model->getOutputPrefix(); + # ..add suffix, if any + my $suffix = ( defined $params->{suffix} ) ? $params->{suffix} : undef; + if ( $suffix ) + { $prefix .= "_${suffix}"; } + + # split prefix into volume, path and filebase + my ($vol, $path, $filebase) = File::Spec->splitpath($prefix); + + # define m-script file name + my $mscript_filebase = "${filebase}"; + my $mscript_filename = "${mscript_filebase}.m"; + my $mscript_path = File::Spec->catpath($vol,$path,$mscript_filename); + my $mscript_filebase_caps = uc $mscript_filebase; + + # configure options (see Matlab documentation of functions ODESET and ODE15S) + my $odeset_abstol = 1e-4; + if ( exists $params->{'atol'} ) + { $odeset_abstol = $params->{'atol'}; } + + my $odeset_reltol = 1e-8; + if ( exists $params->{'rtol'} ) + { $odeset_reltol = $params->{'rtol'}; } + + my $odeset_stats = 'off'; + if ( exists $params->{'stats'} ) + { $odeset_stats = $params->{'stats'}; } + + my $odeset_bdf = 'off'; + if ( exists $params->{'bdf'} ) + { $odeset_bdf = $params->{'bdf'}; } + + my $odeset_maxorder = 5; + if ( exists $params->{'maxOrder'} ) + { $odeset_maxorder = $params->{'maxOrder'}; } + + # time options for mscript + my $t_start = 0; + if ( exists $params->{'t_start'} ) + { $t_start = $params->{'t_start'}; } + + my $t_end = 10; + if ( exists $params->{'t_end'} ) + { $t_end = $params->{'t_end'}; } + + my $n_steps = 20; + if ( exists $params->{'n_steps'} ) + { $n_steps = $params->{'n_steps'}; } + + # configure time step dependent options + my $odeset_maxstep = undef; + if ( exists $params->{'max_step'} ) + { $odeset_maxstep = $params->{'max_step'}; } + + # construct ODESET function call + my $mscript_call_odeset; + if ( defined $odeset_maxstep ) + { + $mscript_call_odeset = "opts = odeset( 'RelTol', $odeset_reltol, ...\n" + ." 'AbsTol', $odeset_abstol, ...\n" + ." 'Stats', '$odeset_stats', ...\n" + ." 'BDF', '$odeset_bdf', ...\n" + ." 'MaxOrder', $odeset_maxorder, ...\n" + ." 'MaxStep', $odeset_maxstep );\n"; + } + else + { + $mscript_call_odeset = "opts = odeset( 'RelTol', $odeset_reltol, ...\n" + ." 'AbsTol', $odeset_abstol, ...\n" + ." 'Stats', '$odeset_stats', ...\n" + ." 'BDF', '$odeset_bdf', ...\n" + ." 'MaxOrder', $odeset_maxorder );\n"; + } + + # Index parameters associated with Constants, ConstantExpressions and Observables + ($err) = $plist->indexParams(); + if ($err) { return $err }; + + # and retrieve a string of expression definitions + my $n_parameters = $plist->countType( 'Constant' ); + my $n_expressions = $plist->countType( 'ConstantExpression' ) + $n_parameters; + (my $calc_expressions_string, $err) = $plist->getMatlabExpressionDefs(); + if ($err) { return $err }; + + # get list of parameter names and defintions for matlab + my $mscript_param_names; + my $mscript_param_values; + ($mscript_param_names, $mscript_param_values, $err) = $plist->getMatlabConstantNames(); + if ($err) { return $err }; + + # get number of species + my $n_species = scalar @{$model->SpeciesList->Array}; + + # retrieve a string of observable definitions + my $n_observables = scalar @{$model->Observables}; + my $calc_observables_string; + ($calc_observables_string, $err) = $plist->getMatlabObservableDefs(); + if ($err) { return $err }; + + # get list of observable names for matlab + my $mscript_observable_names; + ($mscript_observable_names, $err) = $plist->getMatlabObservableNames(); + if ($err) { return $err }; + + # Construct user-defined functions + my $user_fcn_declarations = ''; + my $user_fcn_definitions = ''; + foreach my $param ( @{ $model->ParamList->Array } ) + { + if ( $param->Type eq 'Function' ) + { + # get reference to the actual Function + my $fcn = $param->Ref; + + # don't write function if it depends on a local observable evaluation (this is useless + # since CVode can't do local evaluations) + next if ( $fcn->checkLocalDependency($plist) ); + + # get function definition + my $fcn_defn = $fcn->toMatlabString( $plist, {fcn_mode=>'define', indent=>''} ); + + # add definition to the user_fcn_definitions string + $user_fcn_definitions .= $fcn_defn . "\n"; + } + } + + # index reactions + ($err) = $model->RxnList->updateIndex( $plist ); + if ($err) { return $err }; + + # retrieve a string of reaction rate definitions + my $n_reactions = scalar @{$model->RxnList->Array}; + my $calc_ratelaws_string; + ($calc_ratelaws_string, $err) = $model->RxnList->getMatlabRateDefs( $plist ); + if ($err) { return $err }; + + + # get stoichiometry matrix (sparse encoding in a hashmap) + my $stoich_hash = {}; + ($err) = $model->RxnList->calcStoichMatrix( $stoich_hash ); + + # retrieve a string of species deriv definitions + my $calc_derivs_string; + ($calc_derivs_string, $err) = $model->SpeciesList->toMatlabString( $model->RxnList, $stoich_hash, $plist ); + if ($err) { return $err }; + + + # get list of species names and initial value expressions for matlab + my $mscript_species_names; + my $mscript_species_init; + ($mscript_species_names, $mscript_species_init, $err) = $model->SpeciesList->getMatlabSpeciesNames( $model ); + if ($err) { return $err }; + + + ## Set up MATLAB Plot + # fontsizes + my $title_fontsize = 14; + my $axislabel_fontsize = 12; + my $legend_fontsize = 10; + + # generate code snippets for plotting observables or species + my $mscript_plot_labels; + my $mscript_make_plot; + + # get ylabel (either Number of Concentration) + my $ylabel; + if ( $model->SubstanceUnits eq 'Number' ) + { $ylabel = 'number'; } + elsif ( $model->SubstanceUnits eq 'Concentration' ) + { $ylabel = 'concentration'; } + else + { $ylabel = 'number or concentration'; } + + + if ( @{$model->Observables} ) + { # plot observables + $mscript_plot_labels = " observable_labels = { $mscript_observable_names };\n"; + + $mscript_make_plot = " plot(timepoints,observables_out);\n" + ." title('${mscript_filebase} observables','fontSize',${title_fontsize},'Interpreter','none');\n" + ." axis([${t_start} timepoints(end) 0 inf]);\n" + ." legend(observable_labels,'fontSize',${legend_fontsize},'Interpreter','none');\n" + ." xlabel('time','fontSize',${axislabel_fontsize},'Interpreter','none');\n" + ." ylabel('${ylabel}','fontSize',${axislabel_fontsize},'Interpreter','none');\n"; + + } + else + { # plot species + $mscript_plot_labels = " species_labels = { $mscript_species_names };\n"; + + $mscript_make_plot = " plot(timepoints,species_out);\n" + ." title('${mscript_filebase} species','fontSize',${title_fontsize},'Interpreter','none');\n" + ." axis([${t_start} timepoints(end) 0 inf]);\n" + ." legend(species_labels,'fontSize',${legend_fontsize},'Interpreter','none');\n" + ." xlabel('time','fontSize',${axislabel_fontsize},'Interpreter','none');\n" + ." ylabel('${ylabel}','fontSize',${axislabel_fontsize},'Interpreter','none');\n"; + } + + + + # open Mfile and begin printing... + open( Mscript, ">$mscript_path" ) || die "Couldn't open $mscript_path: $!\n"; + print Mscript <<"EOF"; +function [err, timepoints, species_out, observables_out ] = ${mscript_filebase}( timepoints, species_init, parameters, suppress_plot ) +%${mscript_filebase_caps} Integrate reaction network and plot observables. +% Integrates the reaction network corresponding to the BioNetGen model +% '${model_name}' and then (optionally) plots the observable trajectories, +% or species trajectories if no observables are defined. Trajectories are +% generated using either default or user-defined parameters and initial +% species values. Integration is performed by the MATLAB stiff solver +% 'ode15s'. ${mscript_filebase_caps} returns an error value, a vector of timepoints, +% species trajectories, and observable trajectories. +% +% [err, timepoints, species_out, observables_out] +% = $mscript_filebase( timepoints, species_init, parameters, suppress_plot ) +% +% INPUTS: +% ------- +% species_init : row vector of $n_species initial species populations. +% timepoints : column vector of time points returned by integrator. +% parameters : row vector of $n_parameters model parameters. +% suppress_plot : 0 if a plot is desired (default), 1 if plot is suppressed. +% +% Note: to specify default value for an input argument, pass the empty array. +% +% OUTPUTS: +% -------- +% err : 0 if the integrator exits without error, non-zero otherwise. +% timepoints : a row vector of timepoints returned by the integrator. +% species_out : array of species population trajectories +% (columns correspond to species, rows correspond to time). +% observables_out : array of observable trajectories +% (columns correspond to observables, rows correspond to time). +% +% QUESTIONS about the BNG Mfile generator? Email justinshogg\@gmail.com + + + +%% Process input arguments + +% define any missing arguments +if ( nargin < 1 ) + timepoints = []; +end + +if ( nargin < 2 ) + species_init = []; +end + +if ( nargin < 3 ) + parameters = []; +end + +if ( nargin < 4 ) + suppress_plot = 0; +end + + +% initialize outputs (to avoid error msgs if script terminates early +err = 0; +species_out = []; +observables_out = []; + + +% setup default parameters, if necessary +if ( isempty(parameters) ) + parameters = [ $mscript_param_values ]; +end +% check that parameters has proper dimensions +if ( size(parameters,1) ~= 1 || size(parameters,2) ~= $n_parameters ) + fprintf( 1, 'Error: size of parameter argument is invalid! Correct size = [1 $n_parameters].\\n' ); + err = 1; + return; +end + +% setup default initial values, if necessary +if ( isempty(species_init) ) + species_init = initialize_species( parameters ); +end +% check that species_init has proper dimensions +if ( size(species_init,1) ~= 1 || size(species_init,2) ~= $n_species ) + fprintf( 1, 'Error: size of species_init argument is invalid! Correct size = [1 $n_species].\\n' ); + err = 1; + return; +end + +% setup default timepoints, if necessary +if ( isempty(timepoints) ) + timepoints = linspace($t_start,$t_end,$n_steps+1)'; +end +% check that timepoints has proper dimensions +if ( size(timepoints,1) < 2 || size(timepoints,2) ~= 1 ) + fprintf( 1, 'Error: size of timepoints argument is invalid! Correct size = [t 1], t>1.\\n' ); + err = 1; + return; +end + +% setup default suppress_plot, if necessary +if ( isempty(suppress_plot) ) + suppress_plot = 0; +end +% check that suppress_plot has proper dimensions +if ( size(suppress_plot,1) ~= 1 || size(suppress_plot,2) ~= 1 ) + fprintf( 1, 'Error: suppress_plots argument should be a scalar!\\n' ); + err = 1; + return; +end + +% define parameter labels (this is for the user's reference!) +param_labels = { $mscript_param_names }; + + + +%% Integrate Network Model + +% calculate expressions +[expressions] = calc_expressions( parameters ); + +% set ODE integrator options +$mscript_call_odeset + +% define derivative function +rhs_fcn = @(t,y)( calc_species_deriv( t, y, expressions ) ); + +% simulate model system (stiff integrator) +try + [timepoints, species_out] = ode15s( rhs_fcn, timepoints, species_init', opts ); +catch + err = 1; + fprintf( 1, 'Error: some problem encounteredwhile integrating ODE network!\\n' ); + return; +end + +% calculate observables +observables_out = zeros( length(timepoints), $n_observables ); +for t = 1 : length(timepoints) + observables_out(t,:) = calc_observables( species_out(t,:), expressions ); +end + + +%% Plot Output, if desired + +if ( ~suppress_plot ) + + % define plot labels +$mscript_plot_labels + % construct figure +$mscript_make_plot +end + + +%~~~~~~~~~~~~~~~~~~~~~% +% END of main script! % +%~~~~~~~~~~~~~~~~~~~~~% + + +% initialize species function +function [species_init] = initialize_species( params ) + + species_init = zeros(1,$n_species); +$mscript_species_init +end + + +% user-defined functions +$user_fcn_definitions + + +% Calculate expressions +function [ expressions ] = calc_expressions ( parameters ) + + expressions = zeros(1,$n_expressions); +$calc_expressions_string +end + + + +% Calculate observables +function [ observables ] = calc_observables ( species, expressions ) + + observables = zeros(1,$n_observables); +$calc_observables_string +end + + +% Calculate ratelaws +function [ ratelaws ] = calc_ratelaws ( species, expressions, observables ) + + ratelaws = zeros(1,$n_observables); +$calc_ratelaws_string +end + +% Calculate species derivatives +function [ Dspecies ] = calc_species_deriv ( time, species, expressions ) + + % initialize derivative vector + Dspecies = zeros($n_species,1); + + % update observables + [ observables ] = calc_observables( species, expressions ); + + % update ratelaws + [ ratelaws ] = calc_ratelaws( species, expressions, observables ); + + % calculate derivatives +$calc_derivs_string +end + + +end +EOF + + close(Mscript); + print "Wrote M-file script $mscript_path.\n"; + +# define m-script file name + $mscript_filebase = "initSpecies_${filebase}"; + $mscript_filename = "${mscript_filebase}.m"; + $mscript_path = File::Spec->catpath($vol,$path,$mscript_filename); + $mscript_filebase_caps = uc $mscript_filebase; + + open( Mscript, ">$mscript_path" ) || die "Couldn't open $mscript_path: $!\n"; + print Mscript <<"EOF"; + function [species_init] = initialize_species( params ) + + species_init = zeros(1,$n_species); +$mscript_species_init +end + +EOF + + close(Mscript); + print "Wrote M-file script $mscript_path.\n"; + + $mscript_filebase = "bngModel_${filebase}"; + $mscript_filename = "${mscript_filebase}.m"; + $mscript_path = File::Spec->catpath($vol,$path,$mscript_filename); + $mscript_filebase_caps = uc $mscript_filebase; + + open( Mscript, ">$mscript_path" ) || die "Couldn't open $mscript_path: $!\n"; + print Mscript <<"EOF"; +classdef ${mscript_filebase} < bngModel + + properties + end + + methods + + function obj = ${mscript_filebase} + obj = obj\@bngModel; + + species_labels = { $mscript_species_names }; + param_labels = { $mscript_param_names }; + param_defaults = [ $mscript_param_values ] ; + obs_labels = { $mscript_observable_names }; + simulators = { \'$filebase\' }; + + obj.Param = bngParam(param_labels,param_defaults); + obj.Obs = bngObs(obs_labels); + obj.Species = bngSpecies(species_labels,\'initSpecies_${filebase}\'); + obj.simulators = simulators; + + end + + end + + +end + +EOF + + close(Mscript); + print "Wrote M-file script $mscript_path.\n"; + +return(); +} + +### +### +### + +sub visualize +{ + use Visualization::Viz; + use Visualization::VisOptParse; + + my $model = shift @_; + my $user_params = @_ ? shift @_ : {}; + + # default options + my $params = + { 'help' => 0, + 'type' => 'regulatory', + 'opts' => undef, + 'background' => 0, + 'collapse' => 0, + 'each' => 0, + 'groups' => 0, + 'textonly' => 0, + 'suffix' => '', + 'filter' => 0, + 'level' => 1, + 'mergepairs' => 0, + 'embed' => 0 + }; + + # get user options + foreach my $par (keys %$user_params) + { + my $val = $user_params->{$par}; + unless ( exists $params->{$par} ) + { return "Unrecognized option $par in call to 'visualize'"; } + + # Special handling for 'opts': + # If a single filename is passed, convert $val to an array + if ($par eq 'opts'){ + if (not ref($val)){ + $val = [$val]; + } + } + + # overwrite default option + $params->{$par} = $val; + } + + if($params->{'help'}) + { + defined $user_params->{'type'} ? Viz::display_viz_help(\%$params) : Viz::display_viz_help(); + return ''; + } + + my $err = Viz::execute_params($model, Viz::getExecParams(\%$params)); + if ($err) { return $err; } + return ''; +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGUtils.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGUtils.pm new file mode 100644 index 000000000..1aac13eb2 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/BNGUtils.pm @@ -0,0 +1,599 @@ +package BNGUtils; +# TODO use strict; + +# Perl Modules +use FindBin; +use lib $FindBin::Bin; +use File::Spec; +use Cwd; +use List::Util ("sum"); + +use constant VERSION_FILENAME => "VERSION"; +use constant DEFAULT_VERSION => "UNKNOWN"; +use constant DEFAULT_CODENAME => ""; + + +require Exporter; +our @ISA = qw( Exporter ); +our @EXPORT = qw( BNGversion BNGcodename compareVersions isReal booleanToInt BNGroot BNGpath exit_error send_warning cpu_time average_runs create_sbml + head split_obj split_comp verify_pattern process_val_string + validate_rate_law MIN MAX SQR log10 ); + +# Jim Faeder 3/13/2005. +{ + my $BNG_VERSION; + my $BNG_CODENAME; + my $BNG_ROOT; + + # find the BNG root directory + sub BNGroot + { + unless ($BNG_ROOT) + { # Determine BNG root directory + + # Use environment variable BNGPATH, if defined and valid + if ( exists $ENV{BNGPATH} ) + { + my $bin_dir = File::Spec->catdir( ($ENV{BNGPATH}) ); + if ( -d $bin_dir ) + { $BNG_ROOT = $bin_dir; } + else + { send_warning( "While looking for BNG root: environment variable 'BNGPATH' does not point to a valid directory!" ); } + } + # Use environment variable BioNetGenRoot, if defined and valid + elsif ( exists $ENV{BioNetGenRoot} ) + { + my $bin_dir = File::Spec->catdir( ($ENV{BioNetGenRoot}) ); + if ( -d $bin_dir ) + { $BNG_ROOT = $bin_dir; } + else + { send_warning( "While looking for BNG root: environment variable 'BioNetGenRoot' does not point to a valid directory!" ); } + } + + + # Otherwise, try the same + unless ( defined $BNG_ROOT ) + { + if (-d $FindBin::RealBin) + { $BNG_ROOT = $FindBin::RealBin; } + else + { send_warning( "While looking for BNG root: could not get RealBin directory!" ); } + } + + # As last resort, try current working directory + unless ( defined $BNG_ROOT ) + { + $BNG_ROOT = Cwd::getcwd(); + send_warning( "While looking for BNG_ROOT: defaulting to current working directory!" ); + } + } + return $BNG_ROOT; + } + + sub BNGpath + { + unless ($BNG_ROOT) + { # find BNG root directory + BNGroot(); + } + return File::Spec->catdir( ($BNG_ROOT, @_) ); + } + + # extract BNG_VERSION and BNG_CODENAME from the version file located + # at BNG_ROOT/VERSION. + sub readVersionFile + { + unless ($BNG_ROOT) + { # find BNG root directory + BNGroot(); + } + + # Get BioNetGen version number + unless (defined $BNG_VERSION) + { + # read version info from VERSION file + if ( open my $fh, '<', File::Spec->catfile($BNG_ROOT, VERSION_FILENAME) ) + { + # get first line of file + my $version_string = <$fh>; + close $fh; + + # extract version number + $version_string =~ s/^\s*(\d+\.\d+\.\d+)\s*//; + + $BNG_VERSION = $1; + unless ( defined $BNG_VERSION ) + { $BNG_VERSION = DEFAULT_VERSION; } + + # extract codename (if any) + $version_string =~ s/^(\w+)//; + $BNG_CODENAME = $1; + unless ( defined $BNG_VERSION ) + { $BNG_CODENAME = DEFAULT_CODENAME; } + } + else + { + $BNG_VERSION = DEFAULT_VERSION; + $BNG_CODENAME = ''; + } + } + return; + } + + # get BNG_VERSION + sub BNGversion + { + unless (defined $BNG_VERSION) + { # find BNG root directory + readVersionFile(); + } + return $BNG_VERSION; + } + + # get BNG_CODENAME + sub BNGcodename + { + unless (defined $BNG_CODENAME) + { # find BNG root directory + readVersionFile(); + } + return $BNG_CODENAME; + } + + # compare versions: returns -1 if version1 < version2, + # 1 if version1 > version2, + # 0 if version1 == version2 + sub compareVersions + { + my ($version1, $version2) = @_; + + my (@version1) = split (/\./, $version1); + my (@version2) = split (/\./, $version2); + + # compare major, minor and release numbers + while (@version1 and @version2) + { + my $comp = ( shift @version1 <=> shift @version2 ); + if ($comp) { return $comp; } + } + + # if versions are equal so far, the version with finer defintion + # is greater than the other. + # (e.g. 2.1.7 is greater than 2.1) + return ( @version1 ? 1 : (@version2 ? -1 : 0) ); + } +} + + +# Determine if a string corresponds to a float or a double +sub isReal{ + my $string=shift; + my $isdec=0; + + if ($string=~ s/^[+-]?\d+[.]?\d*//){ + $isdec=1; + } + elsif ($string=~ s/^[+-]?[.]\d+//){ + $isdec=1; + } else { + return(0); + } + if ($string eq ""){return(1);} + + if ($string=~ s/^[DEFGdefg][+-]?\d+$//){ + return(1); + } + return(0); +} + +# Determine if a string is a Boolean +sub isBoolean{ + my $string=shift; + my $isboo; + + if ($string=~/^true$/i){ + $isboo=1; + } elsif ($string=~/^false$/i){ + $isboo=1; + } else { + $isboo=0; + } + return($isboo); +} + +# Convert boolean to integer False=0 True=1 notBoolean=-1 +sub booleanToInt{ + my $string=shift; + my $intval; + + if ($string=~/^true$/i){ + $intval=1; + } + elsif ($string=~/^false$/i){ + $intval=0; + } + # Boolean that is not a assigned a value is True by default + elsif ($string eq ""){ + $intval=1; + } + else { + $intval=-1; + } + return($intval); +} + +##--------------------------------------------------------------------------- +# Check that a pattern referring to species objects is valid. + +sub verify_pattern{ + my $pattern= shift; + my $is_spec= shift; + my $mol_ncomp= shift; + + $patt=$pattern; + # remove valid termination characters + $patt=~s/\.\*$//; + $patt=~s/\*$//; + + # split pattern into molecules and check that each is valid + my @molecules= split('\.',$patt); + for my $mol (@molecules){ + my ($head, @components)= split_obj($mol); + if ($head eq $mol){ + if ($#molecules>0){ + return(1, "Single state species $head may not appear in a complex.") + } + elsif (!defined($$is_spec{$mol})){ + return(0, "Species not declared: $pattern"); + } + } else { + # Check that number of components matches species declaration + if (!defined($$mol_ncomp{$head})){ + return(1, "Molecule $head not defined."); + } elsif ($$mol_ncomp{$head}!= $#components){ + return(1, "Number of components for molecule $head doesn't match species declaration."); + } + + # Check that each component is valid + for my $comp (@components){ + if ($comp=~/[^0-9\*]/){ + return(1, "Invalid component state $comp: May only use integers or wildcard.",$entry); + } +# if ($comp=~/[^A-Za-z0-9_\-\*]/){ +# return(1, "Invalid component state $comp in pattern $pattern: May only use alphanumeric characters, '-','_', or '*'."); +# } + } + } + } + + if ($#molecules<0){ + return(1, "No molecules specified in matching string\n"); + } + return(0,""); +} + +##--------------------------------------------------------------------------- +# Handle a value that is either a number, a parameter name, or a +# product of a number and a parameter name. + +sub process_val_string{ + my $val_string= shift; + my $entry= shift; + my $parameters= shift; + + my ($fac,$val, $value); + + $value=$val_string; + if ($value=~/(\S+)[*](\S+)/){ + $fac= $1; + $val=$2; + } else { + $fac= 1; + $val=$value; + } + + # Make sure val is valid parameter if it is not a number. + # NOTE: The checking here would be much easier with a perl routine + # isnum(string) (which is part of Acme::Utils) that returns true if the + # string is a number (in the C/Fortran sense). I didn't use this routine + # because it requires installation of additional perl modules, which might + # be beyond the capabilities of our target user. + if ($val=~/^[a-zA-Z]/){ + # Determine if parameters are allowed + ($parameters) || exit_error("Parameter not allowed for value.",$entry); + # Make sure parameter is valid + defined($$parameters{$val}) || exit_error("Parameter $val is not defined.",$entry); + # Make sure value is non-negative + if ($$parameters{$val}{val}<0){exit_error("Parameter value must be non-negative.",$entry);} + $value= $fac*$$parameters{$val}{val}; + } else { + # Substitute numerical value + $value= $fac*$val; + # Make sure value is non-negative + if ($value<0){&exit_error("Parameter value must be non-negative",$entry);} + } + +# print "fac:$fac val:$val value:$value\n"; + return($value); +} + + +# Send error message to STDERR and exit. +sub exit_error +{ + my @msgs = @_; + print STDERR "ABORT: "; + foreach my $msg (@msgs) + { + print STDERR $msg, "\n"; + } + exit(1); +} + + +# Send error message to STDERR, but do not exit. +sub send_error +{ + my @msgs = @_; + print STDERR "ERROR: "; + foreach my $msg (@msgs) + { print STDERR $msg, "\n"; } + return 0; +} + + +# send warning to STDOUT +sub send_warning +{ + my @msgs = @_; + print STDOUT "WARNING: "; + foreach my $msg (@msgs) + { print STDOUT $msg,"\n"; } + # Could have $STRICT flag to force exit + return 0; +} + + +# send error message with line number +sub line_error +{ + my ($msg, $lno) = @_; + print STDERR sprintf( "ABORT: [at line %s] %s\n", $lno, $msg ); + exit 1; +} + +# send warning message with line number +sub line_warning +{ + my ($msg, $lno) = @_; + print STDOUT sprintf( "WARNING: [at line %s] %s\n", $lno, $msg ); +} + + +##------------------------------------------------------------------------ +# Used to create list of all multi-state objects from a list of +# dimensions. It returns an array containing all elements of the +# multidimensional array named $name. +# e.g. expand_object("R", 2,2) returns the array +# (R(0,0), R(1,0), R(0,1), R(1,1) +# Earlier indices vary faster than later ones. + +sub expand_object{ + my $name= shift; + my @lengths=@{$t=shift}; + my @equiv=@{$t=shift}; + my @olist=(""); + + for my $i (0..$#lengths){ + my @new_olist=(); + my $sep= ($i==$#lengths) ? "" : ","; + # array of earlier indices that are equivalent to index $i + my @eq=(); + if (my $class= $equiv[$i]){ + for $j (0..$i-1){ + ($equiv[$j]==$class) && push @eq,$j; + } + } + for $state (0..($lengths[$i]-1)){ + OBJ: + for $obj (@olist){ + # Skip this object if the current state is greater + # than the state of index equivalent to the current one. + if (@eq){ + my @states=split(',',$obj); + for $j (@eq){ + ($state>$states[$j]) && next OBJ; + } + } + push @new_olist, $obj.$state.$sep; + } + } + @olist= @new_olist; + } + + # Enclose indices in parentheses and prepend spcies name + for $obj (@olist){ + $obj= $name."(".$obj.")"; + } + + return(@olist); +} + +##--------------------------------------------------------------------------- +# Create aggregates from lists of species in rows of matrix a. +# This subroutine uses a depth first algoritm, meaning here that the +# most distant index changes fastest. +# The second subroutine uses a breadth first algoritm, meaning here that the +# most nearest index changes fastest. +##--------------------------------------------------------------------------- + +sub make_aggregates{ + my @a= @{$t= shift}; + + my $idepth=0; + my $max_depth=$#a; + my @olist=(); + my @agg=(); + my %agg_hash=(); + + for $i (0..$#a){$iptrs[$i]=0;} + push @olist, $a[0][0]; + + while(1){ + #descend until idepth==max_depth + while($idepth<$max_depth){ + ++$idepth; + last if ($idepth==$max_depth); + # set ptr at new depth to start of array + $iptrs[$idepth]=0; + push @olist, $a[$idepth][0]; + } + + # loop over ptrs at lowest depth + my @obj_low= @{$a[$max_depth]}; +# my $eq=$equiv[$idepth]; + for $obj (@obj_low){ + push @olist, $obj; + my $new_agg= join(".", sort by_obj @olist); + my $new_agg_sort= join(".", sort by_obj @olist); + # Only add aggregate that is in sort order + #($new_agg eq $new_agg_sort) && push @agg, $new_agg; + # Another way is to add aggregate first time it is encountered + ($agg_hash{$new_agg}++==0) && push @agg, $new_agg; + pop @olist; + } + + # go back up to depth where elements are not exhausted + # stop when no more elements at any level + while($idepth>=0){ + --$idepth; + last if ($idepth<0); + pop @olist; + if (($iptr=++$iptrs[$idepth])<=$#{$a[$idepth]}){ + push @olist, $a[$idepth][$iptr]; + last; + } + } + last if ($idepth<0); + } +# print join("\n", @agg),"\n"; + return(@agg); +} + +##------------------------------------------------------------------------ +# Returns the total cputime (user+system) of the current process and +# all children since the last call to cpu_time. +# Optional argument can be used to reset the offset. +# Call cpu_time(0) to tare (i.e. "zero") the clock. +{ + my $store_time=0; + sub cpu_time + { + my $prev_time = @_ ? shift @_ : $store_time; + my $curr_time = sum times; + $store_time = $curr_time; + return $curr_time - $prev_time; + } +} + +# Compute average and standard deviation over a set of data in +# format +# time1 y1 ... yN +# ... +# timeM y1 ... yN +# + +# This routine returns data sets in xmgrace format. +# Sets are written separately, in format time val dval, where dval +# is the standard deviation of the average over all runs. + +sub average_runs{ + my $outfile=shift; + + my $nfile=0; + my @t=(); + my $ng; + for my $file (@_){ + open(IN, $file); + my $i_t=0; + while(){ + next if (/^\#/); + my($time, @dat)=split(' '); + if ($nfile==1){ + push @t, $time; + $ng= $#dat; + } + for my $j(0..$#dat){ + $y[$i_t][$j][$nfile]= $dat[$j]; + } + ++$i_t; + } + close(IN); + ++$nfile; + } + + # Write results to outfile + open(OUT,">$outfile"); + for $j (0..$ng){ + for my $i (0..$#t){ + print OUT $t[$i]; + my ($sig, $avg)= &stddev(@{$y[$i][$j]}); + print OUT " ", $avg; + print OUT " ", $sig; + print OUT "\n"; + } + print OUT "&\n"; + } + close(OUT); +} + +sub average{ + return -1 unless $#_>=0; + local($sum)=0.0; + foreach $val (@_){ + $sum+=$val; + } + return $sum/($#_+1); +} + +sub stddev{ + return -1 unless $#_>=0; + local($sum)=0.0; + local($average)= &average(@_); + foreach $val (@_){ + $sum+=SQR($val-$average); + } + return (sqrt($sum/$#_), $average); # This is the correct formula for the + # variance---denom contains (n-1) +} + +# Basic utilities + +sub SQR{ + local($x)=shift; + return ($x*$x); +} + + +sub log10 { + my $x=shift; + return log($x)/log(10); +} + +sub MAX{ + my $a=shift; + my $b=shift; + + return(($a>=$b)? $a : $b); +} + +sub MIN{ + my $a=shift; + my $b=shift; + + return(($a<=$b)? $a : $b); +} + +sub bynum {$a<=>$b;} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/ABC_example.txt b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/ABC_example.txt new file mode 100644 index 000000000..c64c23bc9 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/ABC_example.txt @@ -0,0 +1,7 @@ +A = False +B = False +C = True + +1: A* = B or C +1: B* = not A and C +1: C* = A and not C diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Boolean2BNGL.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Boolean2BNGL.pl new file mode 100755 index 000000000..3a340d8b4 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Boolean2BNGL.pl @@ -0,0 +1,222 @@ +#!/usr/bin/perl + +use strict; +use warnings; +use File::Spec; + +my @NODES = (); + +my @parameters = (); +my @molecule_types = (); +my @seed_species = (); +my @observables = (); +my @functions = (); +my @reaction_rules = (); + +my $file = shift @ARGV; + +my $update_mode = (@ARGV) ? shift @ARGV : 'GSP'; # ROA, GA, GSP +$update_mode =~ tr/a-z/A-Z/; # make upper case +if ( $update_mode eq 'ROA' || $update_mode eq 'GA' || $update_mode eq 'GSP' ){ + printf "Boolean update mode: '$update_mode'\n"; +} +else{ + printf "Boolean update mode '$update_mode' not recognized. Allowed modes are 'ROA', 'GA', and 'GSP'.\n"; +} + +my $include_reset = ($update_mode eq 'GSP') ? 0 : 1; + +# determine output filename +if (not File::Spec->file_name_is_absolute( $file )){ + $file = File::Spec->rel2abs($file); +} +my ($vol, $dir, $filename) = File::Spec->splitpath( $file ); +my $outfile = $filename; +$outfile =~ s/\.\w+$/_$update_mode\.bngl/; +$outfile = File::Spec->catfile( $vol, $dir, $outfile ); + +# read entire file as a string +local $/ = undef; +open FILE, $file or die "Couldn't open file: $!"; +binmode FILE; +my $text = ; +close FILE; +$text =~ s/\r\n*/\n/g; # remove Windows-style carriage returns +my @lines = split('\n', $text); + +# read line-by-line +my $n_rules = 0; +foreach my $line (@lines) +{ + $line =~ tr/A-Z/a-z/; # Make everything lower case + if ( $line =~ /^\s*(\w+)\s*=\s*([t|f])/ ) + { + # MOLECULE TYPES + my $mt = $1; + $mt .= "(state~0~1"; + if ($include_reset){ $mt .= ",reset~N~Y" } + $mt .= ")"; + push @molecule_types, $mt; + + # SEED SPECIES + my $ss = $1; + my $state = ($2 eq 't') ? '1' : '0'; + $ss .= "(state~$state"; + if ($include_reset){ $ss .= ",reset~N"; } + $ss .= ") 1"; + push @seed_species, $ss; + + # OBSERVABLES + my $obs = $1; + $obs =~ tr/a-z/A-Z/; # Make observable names all upper case + $obs = "Molecules " . $obs . " " . $1 . "(state~1)"; + push @observables, $obs; + } + elsif( $line =~ /^\s*(\d+):\s*(\w+)\*\s*=\s*(.+)/ ) + { + my $rank = $1; + my $node = $2; + my $func = $3; + + push @NODES, $node; + + # FUNCTIONS + my $fname = "${node}_func()"; + + $func =~ tr/a-z/A-Z/; # make everything upper case + $func =~ s/\(\s+/\(/g; # remove whitespace after '(' character + $func =~ s/\s+\)/\)/g; # remove whitespace before ')' character + $func =~ s/\s+or\s+/ \|\| /ig; # replace 'or' with '||' + $func =~ s/\s+and\s+/ \&\& /ig; # replace 'and' with '&&' + $func =~ s/(\s*)not\s+/$1!/ig; # replace 'not' with '!' (also remove trailing whitespace) + $func =~ s/(\w+)/$1>0.5/g; # replace all 'ABC' with 'ABC>0.5' + $func =~ s/!(\w+)>0.5/$1<0.5/g; # replace all '!ABC>0.5' with 'ABC<0.5' + + $func = "$fname if($func, 1, 0)"; + push @functions, $func; + + # RULES + my $rate = "1"; + if ($rank > 1){ $rate .= "/$rank"; } + + $n_rules++; + my $rule_f = "R" . $n_rules . ": $node(state"; + if ($include_reset){ $rule_f .= ",reset~N"; } + $rule_f .= ") -> $node(state~1"; + if ($include_reset){ $rule_f .= ",reset~Y"; } + $rule_f .= ") if($fname>0.5,$rate,0)"; + push @reaction_rules, $rule_f; + + $n_rules++; + my $rule_r = "R" . $n_rules . ": $node(state"; + if ($include_reset){ $rule_r .= ",reset~N"; } + $rule_r .= ") -> $node(state~0"; + if ($include_reset){ $rule_r .= ",reset~Y"; } + $rule_r .= ") if($fname<0.5,$rate,0)"; + push @reaction_rules, $rule_r; + } +} + +if ($update_mode eq 'GA'){ + push @reaction_rules, "\n # reset rules"; + foreach my $node (@NODES){ + $n_rules++; + my $rule = "R" . $n_rules . ": $node(reset~Y) -> $node(reset~N) 1e10"; + push @reaction_rules, $rule; + } +} +elsif ($update_mode eq 'ROA'){ + push @parameters, "N_NODES " . scalar(@NODES); + unshift @molecule_types, "RESET(reset~N~Y)\n #"; + unshift @seed_species, "RESET(reset~N) 1\n #"; + my $obs = "Molecules N_FIRED"; + foreach my $node (@NODES){ + $obs .= " $node(reset~Y)" + } + unshift @observables, $obs . "\n #"; + push @reaction_rules, "\n # reset rules"; + $n_rules++; + push @reaction_rules, "R" . $n_rules . ": RESET(reset~N) <-> RESET(reset~Y) 1e10*if(N_FIRED>(N_NODES-0.5),1,0), 1e10*if(N_FIRED<0.5,1,0)"; + foreach my $node (@NODES){ + $n_rules++; + my $rule = "R" . $n_rules . ": $node(reset~Y) + RESET(reset~Y) -> $node(reset~N) + RESET(reset~Y) 1e10"; + push @reaction_rules, $rule; + } +} + +# Print to file +open FILE, ">", $outfile or die "Couldn't open file: $!"; + +print FILE "# Translation of Boolean model in " . $filename . " to BNGL format within the " . $update_mode . " (" . + ( ($update_mode eq 'ROA') ? "random-order asynchronous" : ($update_mode eq 'GA') ? "general asynchronous" : + ($update_mode eq 'GSP') ? "Gillespie" : "UNKNOWN" ) . ") update mode.\n"; + +print FILE "begin model\n"; + +print FILE "begin parameters\n"; +foreach my $i (@parameters){ + print FILE " $i\n"; +} +print FILE "end parameters\n"; + +print FILE "begin molecule types\n"; +foreach my $i (@molecule_types){ + print FILE " $i\n"; +} +print FILE "end molecule types\n"; + +print FILE "begin seed species\n"; +foreach my $i (@seed_species){ + print FILE " $i\n"; +} +print FILE "end seed species\n"; + +print FILE "begin observables\n"; +foreach my $i (@observables){ + print FILE " $i\n"; +} +print FILE "end observables\n"; + +print FILE "begin functions\n"; +foreach my $i (@functions){ + print FILE " $i\n"; +} +print FILE "end functions\n"; + +print FILE "begin reaction rules\n"; +foreach my $i (@reaction_rules){ + print FILE " $i\n"; +} +print FILE "end reaction rules\n"; + +print FILE "end model\n"; + +# actions +print FILE "\n"; +print FILE "# generate_network({overwrite=>1})\n\n"; + +my $n_nodes = scalar(@NODES); + +if ($update_mode eq 'ROA'){ + my $n_rounds = 15; + print FILE "# Simulate for N_ROUNDS = 15 update rounds, outputting every round. Note that with N_NODES = $n_nodes, the\n"; + print FILE "# average time for each update round is 1 + 1/2 + 1/3 + ... + 1/$n_nodes < $n_nodes. Thus, 't_end' is set to\n"; + print FILE "# $n_nodes*$n_rounds*100 (N_NODES*N_ROUNDS*100), a number large enough to ensure that 'max_sim_steps' is reached first.\n"; + print FILE "#\n"; + print FILE "# simulate({method=>\"ssa\",t_end=>($n_nodes*$n_rounds*100),output_step_interval=>($n_nodes*2+2),max_sim_steps=>(($n_nodes*2+2)*$n_rounds),print_CDAT=>0,verbose=>1})\n"; +} +elsif ($update_mode eq 'GA'){ + print FILE "# Simulate for 30 time units, outputting every time unit.\n"; + print FILE "#\n"; + print FILE "# simulate({method=>\"ssa\",t_end=>30,n_steps=>30,print_CDAT=>0,verbose=>1})\n\n"; + + print FILE "# Simulate for 30 \"update rounds\", outputting every round. This allows for a comparison with the ROA update scheme.\n"; + print FILE "# With N_NODES = $n_nodes, each round corresponds to $n_nodes*2 reaction firings (one state-change and one reset rule per node).\n"; + print FILE "# On average, this takes one time unit. Thus, 't_end' is set to 30*100 to ensure that 'max_sim_steps' is reached first.\n"; + print FILE "#\n"; + print FILE "# simulate({method=>\"ssa\",t_end=>(30*100),output_step_interval=>($n_nodes*2),max_sim_steps=>(($n_nodes*2)*30),print_CDAT=>0,verbose=>1})\n"; +} +elsif ($update_mode eq 'GSP'){ + print FILE "# Simulate for 30 time units, outputting every time unit.\n"; + print FILE "# simulate({method=>\"ssa\",t_end=>30,n_steps=>30,print_CDAT=>0,verbose=>1})\n"; +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_Nov2013_LAH.txt b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_Nov2013_LAH.txt new file mode 100644 index 000000000..0eb691f4d --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_Nov2013_LAH.txt @@ -0,0 +1,110 @@ +FLUSH = False +TCR = False +TCR_LOW = False +TCR_HIGH = True +CD28 = True +TGFBETA = False +IL2 = False +IL2R = False +AP1 = False +FOS = False +FOS_D =False +FOS_DD = False +FOS_DDD = False +JUN = False +ERK = False +MEK2 = False +TAK1 = False +MKK7 = False +JNK = False +RAF = False +RAS = False +CA = False +NFAT = False +PKCTHETA = False +NFKAPPAB = False +PI3K_LOW = False +PI3K_HIGH = False +PI3K = False +PIP3_LOW = False +PIP3_HIGH = False +PIP3 = False +PTEN = True +PDK1 = False +AKT = False +MTORC1 = False +MTORC2 = False +MTOR = False +MTORC1_D = False +MTORC2_D = False +MTORC2_DD = False +MTOR_D = False +MTOR_DD = False +MTOR_DDD = False +MTOR_DDDD = False +RHEB = False +TSC = True +S6K1 = False +PS6 = False +SMAD3 = False +JAK3 = False +STAT5 = False +STAT5_D = False +STAT5_DD = False +STAT5_DDD = False +FOXP3 = False +CD25 = False +CD122 = True +CD132 = True +IL2_EX = False +AKT_OFF = False +MTORC1_OFF = False +NFAT_OFF = False + +1: TCR_HIGH* = not FLUSH +1: TCR* = TCR_LOW or TCR_HIGH +1: RAS* = (TCR and CD28) or (RAS and IL2_EX and IL2R) +1: RAF* = RAS +1: MEK2* = RAF +1: ERK* = MEK2 +1: FOS* = ERK +1: PKCTHETA* = TCR_HIGH or (TCR_LOW and CD28 and MTORC2) +1: TAK1* = PKCTHETA +1: MKK7* = TAK1 +1: JNK* = MKK7 +1: JUN* = JNK +1: FOS_D* = FOS +1: FOS_DD* = FOS_D +1: AP1* = FOS_DD and JUN +1: CA* = TCR +1: NFKAPPAB* = PKCTHETA or AKT +1: NFAT* = CA and not NFAT_OFF +1: IL2* = ((AP1 and NFAT and NFKAPPAB) or IL2) and not FOXP3 +1: IL2R* = CD25 and CD122 and CD132 +1: PI3K_LOW* = (TCR_LOW and CD28) or (PI3K_LOW and IL2_EX and IL2R) +1: PI3K_HIGH* = (TCR_HIGH and CD28) or (PI3K_HIGH and IL2_EX and IL2R) +1: PI3K* = PI3K_LOW or PI3K_HIGH +1: PIP3_HIGH* = PI3K_HIGH and not PTEN +1: PIP3_LOW* = PI3K_LOW and not PTEN +1: PIP3* = PIP3_LOW or PIP3_HIGH +1: PDK1* = PIP3 +1: AKT* = PDK1 and MTORC2 and not AKT_OFF +1: TSC* = not AKT +1: RHEB* = not TSC +1: MTORC1* = RHEB and not MTORC1_OFF +1: MTORC2* = PI3K_HIGH or (PI3K_LOW and not S6K1) +1: MTORC1_D* = MTORC1 +1: MTORC2_D* = MTORC2 +1: MTOR* = MTORC1_D and MTORC2_D +1: MTOR_D* = MTOR +1: MTOR_DD* = MTOR_D +1: S6K1* = MTORC1 +1: PS6* = S6K1 +1: SMAD3* = TGFBETA +1: JAK3* = IL2R and IL2_EX +1: STAT5* = JAK3 +1: STAT5_D* = STAT5 +1: FOXP3* = (not MTOR_DD and STAT5) or (NFAT and SMAD3) +1: CD25* = FOXP3 or (AP1 and NFAT and NFKAPPAB) or STAT5 +1: PTEN* = (not TCR_HIGH and PTEN) or (not TCR_HIGH and FOXP3) +1: IL2_EX* = IL2 or IL2_EX diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_Oct2013.txt b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_Oct2013.txt new file mode 100644 index 000000000..651c4b903 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_Oct2013.txt @@ -0,0 +1,108 @@ +TCR = False +TCR_LOW = False +TCR_HIGH = True +CD28 = True +TGFBETA = False +IL2 = False +IL2R = False +AP1 = False +FOS = False +FOS_D =False +FOS_DD = False +FOS_DDD = False +JUN = False +ERK = False +MEK2 = False +TAK1 = False +MKK7 = False +JNK = False +RAF = False +RAS = False +CA = False +NFAT = False +PKCTHETA = False +NFKAPPAB = False +PI3K_LOW = False +PI3K_HIGH = False +PI3K = False +PIP3_LOW = False +PIP3_HIGH = False +PIP3 = False +PTEN = True +PDK1 = False +AKT = False +MTORC1 = False +MTORC2 = False +MTOR = False +MTORC1_D = False +MTORC2_D = False +MTORC2_DD = False +MTOR_D = False +MTOR_DD = False +MTOR_DDD = False +MTOR_DDDD = False +RHEB = False +TSC = True +S6K1 = False +PS6 = False +SMAD3 = False +JAK3 = False +STAT5 = False +STAT5_D = False +STAT5_DD = False +STAT5_DDD = False +FOXP3 = False +CD25 = False +CD122 = True +CD132 = True +IL2_EX = False +AKT_OFF = False +MTORC1_OFF = False +NFAT_OFF = False + +1: TCR* = TCR_LOW or TCR_HIGH +1: RAS* = ( TCR and CD28 ) or (RAS and IL2_EX and IL2R) +1: RAF* = RAS +1: MEK2* = RAF +1: ERK* = MEK2 +1: FOS* = ERK +1: PKCTHETA* = TCR_HIGH or (TCR_LOW and CD28 and MTORC2) +1: TAK1* = PKCTHETA +1: MKK7* = TAK1 +1: JNK* = MKK7 +1: JUN* = JNK +1: FOS_D* = FOS +1: FOS_DD* = FOS_D +1: AP1* = FOS_DD and JUN +1: CA* = TCR +1: NFKAPPAB* = PKCTHETA or AKT +1: NFAT* = CA and not NFAT_OFF +1: IL2* = ((AP1 and NFAT and NFKAPPAB) or IL2) and not FOXP3 +1: IL2R* = CD25 and CD122 and CD132 +1: PI3K_LOW* = (TCR_LOW and CD28) or (PI3K_LOW and IL2_EX and IL2R) +1: PI3K_HIGH* = (TCR_HIGH and CD28) or (PI3K_HIGH and IL2_EX and IL2R) +1: PI3K* = PI3K_LOW or PI3K_HIGH +1: PIP3_HIGH* = PI3K_HIGH and not PTEN +1: PIP3_LOW* = PI3K_LOW and not PTEN +1: PIP3* = PIP3_LOW or PIP3_HIGH +1: PDK1* = PIP3 +1: AKT* = PDK1 and MTORC2 and not AKT_OFF +1: TSC* = not AKT +1: RHEB* = not TSC +1: MTORC1* = RHEB and not MTORC1_OFF +1: MTORC2* = PI3K_HIGH or (PI3K_LOW and not S6K1) +1: MTORC1_D* = MTORC1 +1: MTORC2_D* = MTORC2 +1: MTOR* = MTORC1_D and MTORC2_D +1: MTOR_D* = MTOR +1: MTOR_DD* = MTOR_D +1: S6K1* = MTORC1 +1: PS6* = S6K1 +1: SMAD3* = TGFBETA +1: JAK3* = IL2R and IL2_EX +1: STAT5* = JAK3 +1: STAT5_D* = STAT5 +1: FOXP3* = (not MTOR_DD and STAT5) or (NFAT and SMAD3) +1: CD25* = FOXP3 or (AP1 and NFAT and NFKAPPAB) or STAT5 +1: PTEN* = (not TCR_HIGH and PTEN) or (not TCR_HIGH and FOXP3) +1: IL2_EX* = IL2 or IL2_EX diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_v16.txt b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_v16.txt new file mode 100644 index 000000000..c1059f430 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Boolean2BNGL/Tcell_model_v16.txt @@ -0,0 +1,20 @@ +TCR = False TCR_LOW = False TCR_HIGH = True CD28 = True TGFBETA = False IL2 = False IL2R = False AP1 = False FOS = False FOS_D =False FOS_DD = False FOS_DDD = False JUN = False ERK = False MEK2 = False +MEK1 = False TAK1 = False MKK7 = False JNK = False RAF = False RAS = False CA = False NFAT = False PKCTHETA = False NFKAPPAB = False PI3K_LOW = False PI3K_HIGH = False PI3K = False PIP3_LOW = False PIP3_HIGH = False PIP3 = False PTEN = True PDK1 = False AKT = False MTORC1 = False MTORC2 = False MTOR = False MTORC1_D = False MTORC2_D = False MTORC2_DD = False MTOR_D = False MTOR_DD = False MTOR_DDD = False MTOR_DDDD = False RHEB = False TSC = True S6K1 = False PS6 = False SMAD3 = False JAK3 = False STAT5 = False STAT5_D = False STAT5_DD = False STAT5_DDD = False FOXP3 = False CD25 = False CD122 = True CD132 = True IL2_EX = False +FOXO1 = True +FOXO1_P = False +FOXO1_P_D = False +FOXO1_P_DD = False +FOXO1_P_DDD = False +CK2 = False +AKT_OFF = False +MTORC1_OFF = False +NFAT_OFF = False +IL2RA = False +IL2RA_D = False + 1: TCR* = TCR_LOW or TCR_HIGH +1: CK2* = TCR_HIGH 1: RAS* = (TCR and CD28) or (RAS and IL2_EX and IL2R) 1: RAF* = RAS 1: MEK2* = RAF +1: MEK1* = RAF 1: ERK* = MEK2 1: FOS* = ERK 1: PKCTHETA* = TCR_HIGH or (TCR_LOW and CD28 and MTORC2) 1: TAK1* = PKCTHETA 1: MKK7* = TAK1 1: JNK* = MKK7 1: JUN* = JNK 1: FOS_D* = FOS 1: FOS_DD* = FOS_D 1: AP1* = FOS and JUN 1: CA* = TCR 1: NFKAPPAB* = PKCTHETA or AKT 1: NFAT* = CA and not NFAT_OFF 1: IL2* = ((AP1 and NFAT and NFKAPPAB) or IL2) and not FOXP3 1: IL2R* = CD25 and CD122 and CD132 +1: IL2RA* = IL2 and IL2R +1: IL2RA_D* = IL2RA 1: PI3K_LOW* = (TCR_LOW and CD28) or (PI3K_LOW and IL2RA_D) 1: PI3K_HIGH* = (TCR_HIGH and CD28) or (PI3K_HIGH and IL2RA_D) 1: PI3K* = PI3K_LOW or PI3K_HIGH 1: PIP3_HIGH* = PI3K_HIGH and not PTEN 1: PIP3_LOW* = PI3K_LOW and not PTEN 1: PIP3* = PIP3_LOW or PIP3_HIGH 1: PDK1* = PIP3 1: AKT* = (PDK1 and MTORC2) and not AKT_OFF 1: TSC* = not AKT 1: RHEB* = not TSC 1: MTORC1* = RHEB and not MTORC1_OFF 1: MTORC2* = PI3K_HIGH or (PI3K_LOW and not S6K1) 1: MTORC1_D* = MTORC1 1: MTORC2_D* = MTORC2 1: MTOR* = MTORC1_D and MTORC2_D 1: MTOR_D* = MTOR 1: MTOR_DD* = MTOR_D +1: MTOR_DDD* = MTOR_DD 1: S6K1* = MTORC1 1: PS6* = S6K1 1: SMAD3* = TGFBETA 1: JAK3* = IL2R and IL2_EX 1: STAT5* = JAK3 1: STAT5_D* = STAT5 1: FOXP3* = (not MTOR_DD and (STAT5 or (NFAT and AP1 and STAT5 and FOXO1))) or (NFAT and SMAD3) 1: CD25* = FOXP3 or (AP1 and NFAT and NFKAPPAB) or STAT5 1: PTEN* = (FOXO1 and MEK1) and not CK2 +1: FOXO1* = not AKT 1: IL2_EX* = IL2 or IL2_EX \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Cache.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Cache.pm new file mode 100644 index 000000000..8bd6b4ab4 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Cache.pm @@ -0,0 +1,93 @@ +package Cache; +# a simple class for stowing and fetching things by label + +# pragmas +use strict; +use warnings; + +use constant DEFAULT_LABEL => 'DEFAULT'; + +# Structure containing BioNetGen model data +sub new +{ + my ($class) = @_; + my $cache = {}; + bless ($cache, $class); + return $cache; +}; + +# copy cache (this will NOT copy objects contained in cache) +sub copy +{ + my ($cache) = @_; + my $copy = {}; + %$copy = %$cache; + bless ($copy, ref $cache); + return $copy; +} + +# stow an item in cache +sub cache +{ + my ($cache, $item, $label) = @_; + + unless (defined $label) + { $label = DEFAULT_LABEL; } + + $cache->{$label} = $item; +} + +# browse an item in cache (get item reference, but do not remove from cache) +sub browse +{ + my ($cache, $label) = @_; + + unless (defined $label) + { $label = DEFAULT_LABEL; } + + return (exists $cache->{$label} ? $cache->{$label} : undef); +} + +# fetch an item from cache (item is removed from cache!) +sub fetch +{ + my ($cache, $label) = @_; + + unless (defined $label) + { $label = DEFAULT_LABEL; } + + my $item = undef; + if (exists $cache->{$label}) + { + $item = $cache->{$label}; + delete $cache->{$label}; + } + return $item; +} + +# check if a label is defined +sub is_label_defined +{ + my ($cache, $label) = @_; + + unless (defined $label) + { $label = DEFAULT_LABEL; } + + return exists $cache->{$label}; +} + +# get the number of items in the cache +sub size +{ + my ($cache) = @_; + return (scalar keys %$cache); +} + +# empty the cache +sub empty +{ + my ($cache) = @_; + $cache = {}; +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/CartesianProduct.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/CartesianProduct.pm new file mode 100644 index 000000000..6a197b4ef --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/CartesianProduct.pm @@ -0,0 +1,309 @@ +package CartesianProduct; +### A class for iterating over elements of a cartesian product + + +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +use warnings; +use strict; + + +### Members +struct CartesianProduct => +{ + Lists => '@', # a list of references to lists + NumLists => '$', # the number of lists participating in this CartesianProduct + ListPosition => '$', # minimum of list indices that were changed in last advance + FirstIdx => '@', # a list of indices corresponding to the minimum element to iterate over + CurrentIdx => '@', # a list of indices corresponding to the current element of the Cartesian product + LastIdx => '@', # a list of indices corresponding to the end of each list + MoreElements => '$' # a boolean value: 1 if there are more elements in the Cartesian product, 0 otherwise. +}; + + +### Methods: +### +### (public) +### $cp = CartesianProduct::new(); +### $cp_copy = $cp->copy(); +### bool = $cp->initialize( \@lists ); +### bool = $cp->getNext( \@elem ); +### bool = $cp->update( \@new_items, $list_idx ); +### bool = $cp->validate( ); +### +### (private) +### void = $cp->advance( ); +### + + + +# Copy the Cartesian Product +sub copy +{ + my $cp = shift @_; + + my $cp_copy = CartesianProduct::new(); + $cp_copy->Lists( [@{$cp->Lists}] ); + $cp_copy->NumLists( $cp->NumLists ); + $cp_copy->ListPosition( $cp->ListPosition ); + $cp_copy->FirstIdx( [@{$cp->FirstIdx}] ); + $cp_copy->CurrentIdx( [@{$cp->CurrentIdx}] ); + $cp_copy->LastIdx( [@{$cp->LastIdx}] ); + $cp_copy->MoreElements( $cp->MoreElements ); + + return $cp_copy; +} + + + +### +### +### + + + +# Call this method to initialize a new CartesianProduct with a reference +# to a set of lists provided as the first argument. Returns true if the CartesianProduct +# is initialized correctly. +sub initialize +{ + my $cp = shift; + my $lists = shift; + + # get item lists + unless ( ref $lists eq 'ARRAY' ) + { return 0; } + + $cp->Lists( $lists ); + $cp->NumLists( scalar @$lists ); + + + # setup index vectors + my $current_idx = []; + my $first_idx = []; + my $last_idx = []; + + my $elem_exist = 1; + my $ii = 0; + while ( $ii < $cp->NumLists ) + { + push @$current_idx, 0; + push @$first_idx, 0; + push @$last_idx, scalar @{$cp->Lists->[$ii]}; + $elem_exist *= scalar @{$cp->Lists->[$ii]}; + ++$ii; + } + + $cp->ListPosition( 0 ); + $cp->FirstIdx( $first_idx ); + $cp->CurrentIdx( $current_idx ); + $cp->LastIdx( $last_idx ); + $cp->MoreElements( $elem_exist ); + + return 1; +} + + + +### +### +### + + + +# call this method to load the next element of the CartesianProduct +# into the reference provided as the first argument. Returns true if next +# element was loaded into array at pointer $elem; returns false if no more elements +# are available. +sub getNext +{ + my $cp = shift; # this CartesianProduct object + my $elem = shift; # pointer to array that store elements + + if ( $cp->MoreElements ) + { # load current element and return true + my $ii = $cp->ListPosition; + while ( $ii < $cp->NumLists ) + { + $elem->[$ii] = $cp->Lists->[$ii]->[ $cp->CurrentIdx->[$ii] ]; + ++$ii; + } + $cp->advance(); + return 1; + } + else + { # no more elements, return false + return 0; + } +} + + +### +### +### + + + +# After iterating through all elements of the CartesianProduct, +# add @$new_items to the list at index $list_idx. +# Continue calling getNext to iterate over new elements of the cartesian product +# NOTE: must iterate through all new elements before calling update again +sub update +{ + my $cp = shift; + my $list_idx = shift; + my $new_items = shift; + + if ( $cp->MoreElements + or $cp->NumLists != scalar @{$cp->Lists} + or $list_idx < 0 + or $list_idx >= $cp->NumLists + or ref $new_items ne 'ARRAY' ) + { # invalid update! + return 0; + } + else + { + # update FirstIdx: point to first element in each list, except the updated list + # that will point to the first new element. + $cp->FirstIdx( [(0) x $cp->NumLists] ); + $cp->FirstIdx->[$list_idx] = @{$cp->Lists->[$list_idx]}; + + # CurrentIdx is the same as FirstIdx + $cp->CurrentIdx( [@{$cp->FirstIdx}] ); + + # add new_items to list + push @{$cp->Lists->[$list_idx]}, @$new_items; + + # update lastIdx + my $ii = 0; + my $elem_exist = $cp->NumLists ? 1 : 0; + while ( $ii < $cp->NumLists ) + { + $cp->LastIdx->[$ii] = scalar @{$cp->Lists->[$ii]}; + $elem_exist *= scalar @{$cp->Lists->[$ii]}; + ++$ii; + } + + $cp->ListPosition( 0 ); + + if ( scalar @$new_items and $elem_exist ) + { $cp->MoreElements(1); } + + return 1; + } +} + + + +### +### +### + + + +# This private method advances the index vector +sub advance +{ + my $cp = shift; + + if ( $cp->MoreElements ) + { + my $ii = $cp->NumLists - 1; + while ( $ii >= 0 ) + { + ++($cp->CurrentIdx->[$ii]); + last if ( $cp->CurrentIdx->[$ii] < $cp->LastIdx->[$ii] ); + $cp->CurrentIdx->[$ii] = $cp->FirstIdx->[$ii]; + --$ii; + } + + $cp->ListPosition($ii); + if ( $ii < 0 ) { $cp->MoreElements(0); } + } +} + + + + + + +### +### +### + + + +# This method validates the CartesianProduct state. +# Returns true if everything looks good, false otherwise. +sub validate +{ + my $cp = shift; + my $elem = (@_) ? shift : undef; + + # check for correct number of lists + unless ( defined $cp->NumLists + and @{$cp->Lists} == $cp->NumLists ) + { return 0; } + + # check that ListPosition is correctly defined + unless ( defined $cp->ListPosition + and $cp->ListPosition >= 0 + and $cp->ListPosition < $cp->NumLists ) + { return 0; } + + # check that CurrentIdx is defined + unless ( defined $cp->CurrentIdx ) + { return 0; } + + # check that LastIdx is defined + unless ( defined $cp->LastIdx ) + { return 0; } + + # If we were passed $elem, check that its the correct size + if ( defined $elem ) + { + unless ( @$elem == @{$cp->Lists} ) { return 0; } + } + + # loop over lists and check that everything is in order + my $ii = 0; + while ( $ii < $cp->NumLists ) + { + # make sure things are defined + unless ( defined $cp->Lists->[$ii] + and defined $cp->CurrentIdx->[$ii] + and defined $cp->LastIdx->[$ii] ) + { return 0; } + + # check that lastIndex is correct + unless ( $cp->LastIdx->[$ii] == @{$cp->Lists->[$ii]} ) + { return 0; } + + # check that currentIndex has a valid range + unless ( $cp->CurrentIdx->[$ii] >= 0 + and $cp->CurrentIdx->[$ii] < @{$cp->Lists->[$ii]} ) + { return 0; } + + # If we were passed $elem check that its defined correctly up to ListPosition + if ( defined $elem and $ii < $cp->ListPosition ) + { + unless ( $elem->[$ii] == $cp->Lists->[$ii]->[ $cp->CurrentIdx->[$ii] ] ) + { return 0; } + } + ++$ii; + } + + # everything checks out! + return 1; +} + + +### +### +### + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Compartment.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Compartment.pm new file mode 100644 index 000000000..fb2bf1f74 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Compartment.pm @@ -0,0 +1,449 @@ +# $Id: Compartment.pm,v 1.1 2006/09/25 04:50:31 faeder Exp $ + +package Compartment; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use Expression; + + + +struct Compartment => { + Name => '$', # name of compartment (valid chars: \w). + SpatialDimensions => '$', # dimension of compartment: 0-3. + Size => 'Expression', # volume/area/length expression. + Outside => 'Compartment', # ref to compartment (if any) that contains this. + Inside => '@', # list of compartments contained by Compartment. [JSH] +}; + + +# get copy of compartment +# (careful here.. the Outside and Inside continue pointing to the same old place. +# If copying an entire compartment list, these references need to be updated after copy!) +sub copy +{ + my $comp = shift; + my $plist = (@_) ? shift : undef; + + my $comp_copy = Compartment::new(); + $comp_copy->Name( $comp->Name ); + $comp_copy->SpatialDimensions( $comp->SpatialDimensions ); + + $comp_copy->Size( $comp->Size->clone($plist) ) if ( defined $comp->Size ); + $comp_copy->Outside( $comp->Outside ) if ( defined $comp->Outside ); + + @{ $comp_copy->Inside } = @{ $comp->Inside }; + + return $comp_copy; +} + + + +### +### +### + + + +# after copying a compartment list, we need to relink the inside and outside neighbors +# the arguments should be the copied compartment and list +sub relinkNeighbors +{ + my $comp = shift; + my $clist = shift; + + # relink outside + $comp->Outside = $clist->lookup( $comp->Outside->Name ); + # relink inside + foreach my $inside_comp ( @{$comp->Inside} ) + { + $inside_comp = $clist->lookup( $inside_comp->Name ); + } +} + + + +### +### +### + + +sub newCompartment +# ($comp_ref, $err) = Compartment->newCompartment(name,dim,size[,outside]); +# creates a new compartment object +# sub added by justinshogg@gmail.com 18feb09 +{ + my ($class, $name, $dim, $size, $outside) = @_; + + $name =~ /^[\w]+$/ or return( undef, "newCompartment: attempt to define compartment with invalid name: '$name'." ); + $dim =~ /^[2-3]$/ or return( undef, "newCompartment: spatialDimension '$dim' must be integer in [2,3]." ); + ref $size eq 'Expression' or return( undef, "newCompartment: size parameter '$size' must be an expression." ); + + my $err = ''; + my $comp = Compartment->new(Name=>$name,SpatialDimensions=>$dim,Size=>$size); + $err = $comp->put_inside($outside) if ( defined $outside ); + + return($comp, $err); +} + + +### +### +### + + +sub put_inside +# $err = $comp->put_inside( $outside ); +# set $comp1->Outside = $comp; +{ + my ($comp, $outside) = @_; + + # check that $outside is a compartment! + ref $outside eq 'Compartment' + || return("Compartment->put_inside > Outside parameter '$outside' must be a Compartment."); + + !defined($comp->Outside) + || return("Compartment->put_inside: compartment is already contained by another compartment."); + + # enforce topology. (1) alternating dimensions: ..->volume->surface->volume->surface->.. + abs( $comp->SpatialDimensions - $outside->SpatialDimensions ) == 1 + || return("Compartment->put_inside: Outside has same dimension as compartment."); + + # enforce topology. (2) only one volume inside a surface + if ($comp->SpatialDimensions == 3 && $outside->SpatialDimensions == 2) + { + (@{$outside->Inside} == 0) + || return("Compartment->put_inside: Outside 2-D compartment already contains a 3-D compartment."); + } + + # all good, do the operation. + $comp->Outside($outside); + push @{$outside->Inside}, $comp; + return ''; +} + + + + +sub adjacent +# int = $comp1->adjacent( $comp2 ) +# return +1 if $comp1 is Outside of Comp2 +# return -1 if $comp2 is Outside of Comp1 +# return 0 if compartments are not adjacent +{ + my $comp1 = shift; + my $comp2 = shift; + + # Compartment 1 contains Compartment 2 + if ( defined $comp2->Outside ) + { + if ( $comp2->Outside == $comp1 ) + { return 1; } + } + # Compartment 2 contains Compartment 1 + if ( defined $comp1->Outside ) + { + if ( $comp1->Outside == $comp2 ) + { return -1; } + } + return 0; +} + + + + +sub is_surface_of +# int = $comp1->is_surface_of($comp2) +# return 1 if $comp1 is a surface facing volume $comp2 +# return -1 if $comp2 is a surface facing volume $comp1 +# else return 0. +# justinshogg@gmail.com 16feb2009 +{ + my ($comp1,$comp2) = @_; + my $adj = $comp1->adjacent($comp2); + if ($adj) + { return($comp2->SpatialDimensions - $comp1->SpatialDimensions); } + else + { return 0; } +} + + + +sub separated_by_surface +# int = Compartment1->separated_by_surface(Compartment2) +# return 1 if Compartment1 and Compartment2 are volumes +# separated by a surface and Comp1 is outer-most compartment. +# return -1 if Compartment1 and Compartment2 are volumes +# separated by a surface and Comp2 is outer-most compartment. +# return 0 otherwise. +# +# Note: assumes alternating tree topology +{ + my ($comp1, $comp2) = @_; + + # comp1 and comp2 must be volumes + return 0 unless ( ($comp1->SpatialDimensions==3) and ($comp2->SpatialDimensions==3) ); + + # check if comp1 and comp2 are separated by a membrane + # and comp1 is outer-most: + return -1 if ( defined $comp1->Outside + and defined $comp1->Outside->Outside + and ($comp1->Outside->Outside == $comp2) ); + + # and comp2 is outer-most: + return 1 if ( defined $comp2->Outside + and defined $comp2->Outside->Outside + and ($comp2->Outside->Outside == $comp1) ); + + return 0; +} + + +sub separated_by_volume +# int = Compartment1->separated_by_surface(Compartment2) +# return 1 if Compartment1 and Compartment2 are surfaces +# separated by a volume and the volume does not contain both surfaces. +# return -1 if Compartment1 and Compartment2 are surfaces +# separated by a volume and the volume contains both surfaces. +# return 0 otherwise. +# +# NOTE: assumes alternating tree topology +# for endocytosis: Both the Outside volume of the outermost surface +# and Inside volume of the innermost surface MUST EXIST. +# for exocytosis: Both of the Surfaces must have an Inside volume defined. +{ + my ($comp1, $comp2) = @_; + + # comp1 and comp2 must be surfaces + return 0 unless ( ($comp1->SpatialDimensions==2) and ($comp2->SpatialDimensions==2) ); + + # exocytosis + # check if comp1 and comp2 have the same Outside (and both contain some volume) + return -1 if ( defined $comp1->Outside + and defined $comp2->Outside + and ($comp1->Outside == $comp2->Outside) + and exists $comp1->Inside->[0] + and exists $comp2->Inside->[0] + ); + + # endocytosis + # Check if comp1 Outside == comp2 Inside + return 1 if ( defined $comp1->Outside + and defined $comp1->Outside->Outside + and ($comp1->Outside->Outside == $comp2) + and exists $comp1->Inside->[0] + and defined $comp2->Inside + ); + + # endocytosis + # Check if comp2 Outside == comp1 Inside + return 1 if ( defined $comp2->Outside + and defined $comp2->Outside->Outside + and ($comp2->Outside->Outside == $comp1) + and exists $comp2->Inside->[0] + and defined $comp1->Outside + ); + + return 0; +} + + + + +sub connected { +# $bool = connected( $comp1, $comp2, .. $comp3 ); +# check if a list of compartments are connected + my @nodes_conn= (shift); + my @nodes_left= @_; + + my $link_found; + while(@nodes_left){ + $link_found=0; + for my $n1 (@nodes_conn){ + for my $i (0..$#nodes_left){ + if ($n1->adjacent($nodes_left[$i])){ + push @nodes_conn, $nodes_left[$i]; + splice @nodes_left, $i, 1; + $link_found=1; + last; + } + } + last if $link_found; + } + last unless $link_found; + } + # Compartment graph is not connected unless link was found on last loop + return($link_found) +} + + + + +sub toString{ + my $comp=shift; + my $plist=(@_) ? shift : ""; + + my $string=""; + + $string.=$comp->Name; + $string.=" ".$comp->SpatialDimensions; + if ($plist){ + $string.=" ".$comp->Size->toString($plist); + } + if (my $ccomp=$comp->Outside){ + $string.=" ".$ccomp->Name; + } + return($string); +} + + + + +sub toXML{ + my $comp=shift; + my $indent=shift; + my $plist = (@_) ? shift : undef; + + my $string=$indent."Name."\""; + # spatialDimensions + $string.= " spatialDimensions=\"".$comp->SpatialDimensions."\""; + # size + my $size = $comp->Size->toString(); + unless ( BNGUtils::isReal($size) ) + { $size = $comp->Size->evaluate($plist); } # evaluate to a number +# $string.= " size=\"".$comp->Size->toString()."\""; + $string.= " size=\"".$size."\""; + # outside + if ($comp->Outside){ + $string.= " outside=\"".$comp->Outside->Name."\""; + } + + $string.="/>\n"; # short tag termination + + return($string); +} + +############DB################### +# This function calculates scaling factor for the compartment volumes/areas of compartments based on the user-specified volumes +#provided in the BNGL file. The scaling is determined by the ration of the user-specified volume and the default volume of a +# M-cell produced geometry, which in this case is a sphere. The default size of a MCell/Blender-created is r = 1 micron (volume +# = 4.19 cubic micron, and surface area is 12.57 sq. micron. The function first determines size of a sphere based on the sum of +# all nested compartment volumes (by calling the getMDLSize function). It then determines the linear scaling factor, which is the +# ratio from the volume of the sphere and the volume of the MCell/Blender-created default sphere. In addition, the function +# stores the first word from the first line into a hash called %shape. The first word referes to the name of the geometry object itself (in this +# case it is "Sphere". + + +sub getMDLgeometry +{ + my $comp = shift; + my $plist = shift; + my $geometry = shift; + my $object = shift; + my $shape = shift; + my $scale = shift; + my $string = ""; + + my $surf; + my $i=0; + foreach (@{$geometry}){ + if ($_ =~ /POLYGON_LIST/){ + $object->{$comp->Name} = $_; + $object->{$comp->Name} =~ s/POLYGON_LIST//; + $object->{$comp->Name} =~ s/^\s*//; + $object->{$comp->Name} =~ s/\s*$//; + $object->{$comp->Name} = $comp->Name."_".$object->{$comp->Name}; + } + + if ($_ =~ /DEFINE_SURFACE_REGIONS/){ + $surf = $geometry->[$i+2]; + $surf =~ s/^\s*//; + $surf =~ s/\s*$//; + } + ++$i; + } + + my $volume_mcell; + my $area_mcell; + my $volume; + my $area; + + if ($object->{$comp->Name} =~ /Sphere/){ + $volume_mcell = 4.1904762; # Default volume of sphere in Blender; + $area_mcell = 12.571429; # Default surface area of sphere in Blender; + $volume = getMDLSize($comp, $plist); # Volume of sphere inclosing the compartment and nested inside compartments + $area = 4.836624601*($volume)**(2/3); # Surface area of sphere + } + + + if ((!$comp->Outside) || ($comp->SpatialDimensions == 2)){ # Write geometries defined by 2D surfaces + $string = join "", map {$_=~ /POLYGON_LIST/ ? $comp->Name."_".$_ : $_ } (@{$geometry}); + $shape->{$comp->Name} .= $object->{$comp->Name}."[$surf]"; + my ($volume, $area) = ($comp->SpatialDimensions == 3) ? ($volume, undef) : (undef, $area); + # $volume is relevant only in the case of the outermost space if it has no defined boundary (in BNGL). + $scale->{$comp->Name} = (defined $volume) ? ($volume/$volume_mcell)**(1/3) : sqrt($area/$area_mcell); + } + + if (@{$comp->Inside}){ + foreach my $incomp (@{$comp->Inside}){ + $string .= getMDLgeometry($incomp,$plist,$geometry,$object,$shape,$scale); # Recursive call + } + } + return $string; +} + +# This function returns a reference to an array. The first array element is a compartment name. Subsequent elements are the names of nested compartments. +sub getMDLRelSite +{ + my $comp = shift; + my @array; + if ($comp->SpatialDimensions == 2){ + push(@array, $comp->Name); # The array contains a single element because membrane compartment does not hold any nested compartments. + return \@array; + } + + push (@array, $comp->Outside ? $comp->Outside->Name : $comp->Name); # If outermost 3D space, then name the 'hypothetical' outer membrane with the same name as the compartment + foreach (@{$comp->Inside}){ + push (@array, $_->Name); # First element is the primary compartment. Subsequent elements are nested compartments. + } + return \@array; +} + +# This function calculates total volume of a sphere (i.e., volume of (compartment + all inside compartments). +# Membrane volume is assumed zero regardless of the user-assigned value +# because potential contradiction can arise from independently assigning both the membrane and enclosed volume size +# Size of a sphere is only based on the assigned 3D volumes. + +sub getMDLSize +{ + my $comp = shift; + my $plist = shift; + my $custom_geometry = shift; + my $volume = 0; + my $childvolume = 0; + + $volume = $comp->Size->evaluate($plist); + return $volume if ($custom_geometry); + + $volume = 0 if ($comp->SpatialDimensions == 2); + + foreach my $child (@{$comp->Inside}){ # Calculate volume of all nested compartments inside the current compartment + $childvolume = $childvolume + $child->getMDLSize($plist, $custom_geometry); + } + $volume = $volume + $childvolume; # Sphere volume = volume of (current compartment + all nested compartments inside) + return ($volume); +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/CompartmentList.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/CompartmentList.pm new file mode 100644 index 000000000..3dae0e515 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/CompartmentList.pm @@ -0,0 +1,240 @@ +# $Id:$ + +package CompartmentList; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use Compartment; +use ParamList; + + + + +struct CompartmentList => +{ + Array => '@', # list of Compartments + Hash => '%', # map from Compartment name to compartment object ref. + Used => '$' # Flag to indicate that compartment attribute is set in 1 or more species in model +}; + + +# copy the entire CompartmentList and all Compartments it contains +sub copy +{ + my $clist = shift @_; + my $plist = @_ ? shift @_ : undef; + + # create copy of list + my $clist_copy = CompartmentList->new(); + foreach my $comp ( @{$clist->Array} ) + { + my $comp_copy = $comp->copy( $plist ); + push @{$clist_copy->Array}, $comp_copy; + $clist_copy->Hash->{$comp_copy->Name} = $comp_copy; + } + $clist_copy->Used($clist->Used); # TODO: is this the best assumption? + + # fix links to inside and outside neighbors + foreach my $comp ( @{$clist_copy->Array} ) + { + $comp->relinkNeighbors( $clist_copy ); + } + + return $clist_copy; +} + + +### +### +### + + + +sub getNumCompartments +{ + my $clist = shift; + return scalar @{$clist->Array}; +} + + +### +### +### + + +# lookup a compartment by name. Returns reference or empty string +sub lookup +{ + my $clist = shift; + my $name = shift; + + if ( exists $clist->Hash->{$name} ) + { + return $clist->Hash->{$name}; + } + else + { + return ''; + } +} + + +### +### +### + + +sub add +# '' = @clist->add( cref1, cref2, ... crefN ) +# add compartment to a compartment list +# updated by justinshogg@gmail.com 17feb2009 +# overloaded method to add compartments by +# reference. +{ + my $clist = shift; # CompartmentList ref + my $comp = shift; + + ref $comp eq 'Compartment' + || return "CompartmentList: Attempt to add non-compartment object $comp to CompartmentList."; + + if ( exists $clist->Hash->{ $comp->Name } ) + { # compartment with same name is already in list + # swap old compartment for the new one + my $cref = $clist->Hash->{ $comp->Name }; + %{$cref} = %{$comp}; + } + else + { # add new compartment + $clist->Hash->{ $comp->Name } = $comp; + push @{$clist->Array}, $comp; + } + + # continue adding compartments (recursive) + if ( @_ ) + { return $clist->add(@_); } + else + { return ''; } +} + + + + +sub toString +{ + my $clist = shift; + my $plist = (@_) ? shift : undef; + + my $string = "begin compartments\n"; + foreach my $comp (@{$clist->Array}){ + $string .= ' ' . $comp->toString($plist) . "\n"; + } + $string .= "end compartments\n"; + + return $string; +} + + + + +sub readString +# $err = $clist->readString(compartment_string,param_list) +# Reads a single compartment specification from a string with the following format: +# name type volume [outside compartments] +# updates by justinshogg@gmail.com 17feb2009 +{ + my $clist = shift; # CompartmentList + my $string = shift; # compartment string to parse + my $plist = shift; # parameter list + + # Remove leading whitespace + $string =~ s/^\s*//; + + # Remove leading label, if any + if ($string =~ s/^\s*(\w+)\s*:\s+//) + { + # Check label for leading number + my $label = $1; + if ($label =~ /^\d/) { return "Syntax error (label begins with a number) at '$label'"; } + } + + # Read name (required argument), check for starting number + $string =~ s/^([A-Za-z_]\w*)// or return "Invalid compartment name in '$string' (must begin with a letter or underscore)"; + my $name = $1; + + # Read spatialDimensions (required argument) + $string =~ s/^\s*(\d+)// or return "Invalid Spatial Dimensions for Compartment in '$string'"; + my $spatialDimensions = $1; + # moved spatial dimension check to newCompartment sub in Compartment module + + # Read size expression (required argument, expression created on the fly) + my $size = Expression->new(); + $size->setAllowForward(1); + $size->readString(\$string, $plist) and return $_; + + # Read outside compartment (optional argument, but compartment must be in list if specified) + my $outside = undef; + if ( $string =~ s/^([A-Za-z_0-9]+)\s*// ) + { + my $cname = $1; + # Get compartment reference + $outside = $clist->Hash->{$cname} + || return("Outside compartment $cname is not in CompartmentList"); + } + + # check for extraneous arguments + if ( $string =~ /\S+/ ) + { return "Unrecognized trailing syntax in compartment specification"; } + + # create compartment + my ($comp, $err) = Compartment->newCompartment($name, $spatialDimensions, $size, $outside); + return $err if ($err); + + # add compartment to list + return $clist->add($comp); +} + + + + +sub toXML +{ + my $clist = shift; + my $indent = shift; + my $plist = (@_) ? shift : undef; + + my $string = $indent."\n"; + + foreach my $comp (@{$clist->Array}){ + $string .= $comp->toXML(" ".$indent, $plist); + } + + $string .= $indent."\n"; + return $string; +} + + + + +sub validate +{ + my $clist = shift; + + foreach my $comp (@{$clist->Array}) + { + if ($comp->SpatialDimensions eq '') + { + my $err = sprintf "Compartment %s referred to but not defined", $comp->Name; + } + } + return ''; +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Component.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Component.pm new file mode 100644 index 000000000..d6290f9c8 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Component.pm @@ -0,0 +1,453 @@ +# $Id: Component.pm,v 1.10 2007/01/22 19:22:48 faeder Exp $ + +package Component; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use BNGUtils; +use Compartment; + +# constants +use constant { TRUE => 1, + FALSE => 0 + }; + + +struct Component => { + Name => '$', + State => '$', + #Type => 'ComponentType', + Edges => '@', + Label => '$', + Compartment => 'Compartment' +}; + + + +### +### +### + + + +sub newComponent +{ + my $strptr = shift; + + my $comp = Component->new(); + my $err = $comp->readString($strptr); + + return ($comp, $err); +} + + + +### +### +### + + + +sub readString +{ + my $comp = shift @_; + my $strptr = shift @_; + my $clist = @_ ? shift @_ : undef; + + my $string_left = $$strptr; + + # Get component name (cannot start with a number) + if ( $string_left =~ s/^([A-Za-z_]\w*)// ) + { + $comp->Name($1); + } + else + { + return undef, "Invalid component name in '$string_left' (must begin with a letter or underscore)."; + } + + # Get component state (marked by ~) edges (marked by !) and label (marked by %) + my $edge_wildcard = 0; + my $edge_labels = 0; + while ($string_left) + { + if ( $string_left =~ s/^([~%!@])(\w+|\+|\?)// ) + { + my $type = $1; + my $arg = $2; + if ($type eq '~') + { + # State label + if (defined $comp->State) + { return undef, "Multiple state definitions"; } + $comp->State($arg); + } + elsif ($type eq '!') + { + # Bond label or wildcard + if ( $arg =~ /^[+?]$/ ) + { + if ($edge_wildcard or $edge_labels) + { return undef, "Multiple edge wildcards in component"; } + $edge_wildcard=1; + } + else + { + if ($edge_wildcard) + { return undef, "Labeled edges mixed with wildcard"; } + } + push @{$comp->Edges}, $arg; + } + elsif ($type eq '%') + { + # Tag label + if (defined $comp->Label) + { return undef, "Multiple label definitions"; } + $comp->Label($arg); + } + elsif ($type eq '@') + { + # Compartment label + if (defined $comp->Compartment) + { return undef, "Multiple compartment definitions"; } + + if ( defined $clist ) + { + if ( my $compart = $clist->lookup($arg) ) + { $comp->Compartment($compart); } + } + else + { + return undef, "Undefined compartment $arg"; + } + } + } + elsif ( $string_left =~ /^[,)]/ ) + { # Terminator characters for component + last; + } + else + { return undef, "Invalid syntax at $string_left"; } + } + + $$strptr = $string_left; + return ''; +} + + + +### +### +### + + + +sub toString +{ + my $comp = shift @_; + my $print_edges = @_ ? shift @_ : TRUE; + my $print_attributes = @_ ? shift @_ : TRUE; + + my $string .= $comp->Name; + + if (defined $comp->State ) + { $string .= sprintf "~%s", $comp->State; } + + if ($print_attributes) + { $string .= sprintf("%%%s", $comp->Label) if (defined $comp->Label); } + + if ( defined $comp->Compartment ) + { $string .= sprintf "@%s", $comp->Compartment->Name; } + + if (defined $comp->Edges ) + { + if ($print_edges) + { + my $wildcard=''; + foreach my $edge (@{$comp->Edges}) + { + if ($edge=~ /^\d+$/) + { $string .= sprintf "!%d", $edge+1; } + else + { $wildcard = "!$edge"; } + } + $string .= $wildcard; + } + else + { $string .= "!" x @{$comp->Edges}; } + } + + return $string; +} + + + +### +### +### + + + +sub toStringSSC +{ + my $comp = shift @_; + my $comp_label = @_ ? shift @_: 0; + my $print_edges = @_ ? shift @_ : TRUE; + + my $string = $comp->Name; + if ( $comp_label != 0 ) { $string .= $comp_label; } # for checking components with same name + # if comp_label != 0 same component exists + + if (defined $comp->Label) + { printf STDERR "ERROR: SSC Does not implement Label \n"; } + + if (defined $comp->Compartment) + { printf STDERR "ERROR: Compartments not implemented \n"; } + + if (defined $comp->State) + { + $string.= sprintf "=\"%s\"", $comp->State; + if ($comp_label ==0 ) + { # just appends Binds, as SSC doesnt allow states to bind + $string .= ", " . $comp->Name . "Binds"; + } + else + { + $string .= ", " . $comp->Name . $comp_label ."Binds"; + } + } + + if (defined $comp->Edges) + { + $string .= "#"; #As SSC considers every non-bound component as empty, so attaching # + if ($print_edges) + { + my $wildcard=""; + foreach my $edge (@{$comp->Edges}) + { + if ($edge=~ /^\d+$/) + { + $string.= sprintf "%d", $edge+1; + } + else + { + $wildcard="$edge"; + } + $string.=$wildcard; + } + } + else + { + $string.= ""x scalar(@{$comp->Edges}); + } + } + $string =~ s/\+/_/; # SSC equivalent of '+' is '_', substituting that + return $string; +} + + + +### +### +### + + + +sub toXML +{ + my $comp = shift @_; + my $indent = shift @_; + my $id = shift @_; + my $index = (@_) ? shift @_ : ''; + + my $string = $indent . "Name . "\""; + # state + if (defined $comp->State) + { + $string .= " state=\"" . $comp->State . "\""; + } + if (defined $comp->Label) + { + $string .= " label=\"" . $comp->Label . "\""; + } + if ($comp->Compartment) + { + $string .= " compartment=\"" . $comp->Compartment->Name . "\""; + } + + # NumberOfBonds + my $nbonds = 0; + my $wildcard = ''; + foreach my $edge (@{$comp->Edges}) + { + if ($edge=~ /^[?+]$/) + { + $wildcard = $edge; + } + else + { + ++$nbonds; + } + } + if ($wildcard) + { + $nbonds = ($nbonds>0) ? $nbonds.$wildcard : $wildcard; + } + $string .= " numberOfBonds=\"" . $nbonds . "\""; + + # Objects contained + my $indent2 = ' ' . $indent; + my $ostring = ''; + + # Termination + if ($ostring) + { # terminate tag opening + $string .= ">\n"; + $string .= $ostring; + $string .= $indent . "\n"; + } + else + { # short tag termination + $string .= "/>\n"; + } +} + + + +### +### +### + + + +# Make an exact copy of a component. +sub copy +{ + # get component that we want to copy + my $comp = shift @_; + # should we copy labels? + my $copy_labels = (@_) ? shift @_ : 1; + # prefix for edge names? + my $prefix = (@_) ? shift @_ : ''; + + # create a new component + my $comp_copy = Component->new(); + + # copy scalar attributes + $comp_copy->Name( $comp->Name ); + $comp_copy->Label( $comp->Label ) if ($copy_labels); + $comp_copy->State( $comp->State ); + $comp_copy->Compartment( $comp->Compartment ) if (defined $comp->Compartment); + + # copy edges + if ( @{$comp->Edges} ) + { + # add prefix to edge label, unless its a wildcard + $comp_copy->Edges( [map {$_=~/^[*+?]$/ ? $_ : $prefix.$_} @{$comp->Edges}] ); + } + + # return the copy component + return $comp_copy; +} + + + +### +### +### + + + +# call this method to link Compartments to a new CompartmentList +sub relinkCompartments +{ + my $comp = shift @_; + my $clist = shift @_; + + my $err; + unless ( ref $clist eq 'CompartmentList' ) + { return "Component->relinkCompartments: Error!! Method called without CompartmentList object"; } + + if ( defined $comp->Compartment ) + { + my $new_compart = $clist->lookup( $comp->Compartment->Name ); + unless ($new_compart) + { return "Molecule->relinkCompartments: Error!! could not find compartment name in list"; } + $comp->Compartment( $new_compart ); + } + + return undef; +} + + + +### +### +### + + + +# Component comparison for isomorphism +sub compare_local +{ + my $a = shift; + my $b = shift; + + my $cmp; + # Component name + if ( $cmp = ($a->Name cmp $b->Name) ) + { return $cmp; } + + # Component state + if ( defined $a->State ) + { + unless (defined $a->State) { return 1; } + if ( $cmp = ($a->State cmp $b->State) ) + { return $cmp; } + } + elsif ( defined $b->State ) + { + return -1; + } + + # Component compartment + if ( defined $a->Compartment ) + { + unless (defined $b->Compartment) { return 1; } + if ( $cmp = ($a->Compartment <=> $b->Compartment) ) + { return $cmp; } + } + elsif ( defined $b->Compartment ) + { + return -1; + } + + # Number of edges + if ( $cmp = (@{$a->Edges} <=> @{$b->Edges}) ) + { return $cmp; } + + return 0; +} + + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ComponentType.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ComponentType.pm new file mode 100644 index 000000000..bcbe62e87 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ComponentType.pm @@ -0,0 +1,157 @@ +# $Id: ComponentType.pm,v 1.3 2006/05/01 03:32:43 faeder Exp $ + +# Objects for typing and checking Components of Molecules +package ComponentType; + +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +struct ComponentType=> { + Name=> '$', + States=> '@', # First element of States array is the default state, which + # is used in creating new molecules that don't have user-specified + # state attributes. + Edges=> '@', # Last two are not currently used in checking + Compartments=> '@' +}; +sub readString{ + my $ctype= shift; + my $strptr= shift; + + my $string_left=$$strptr; + + # Get component name (cannot start with a number) + if ( $string_left =~ s/^([A-Za-z_]\w*)// ) + { + $ctype->Name($1); + } + else + { + return undef, "Invalid component name in '$string_left' (must begin with a letter or underscore)."; + } + + # Get component state (marked by ~) edges (marked by !) + my @states=(); + my @compartments=(); + my @elabels=(); + while ($string_left){ + if ($string_left=~ s/^([~!@])([A-Za-z0-9_]+)//){ + my $type=$1; + my $arg=$2; + if ($type eq '~'){ + push @states, $arg; + } + elsif ($type eq '!'){ + push @elabels, $arg; + } + elsif ($type eq '@'){ + push @compartments, $arg; + } + } + elsif ($string_left=~ /^[,)]/){ # Terminator characters for component + last; + } + else { + return("Invalid syntax at $string_left"); + } + } + + if (@states){ + $ctype->States([@states]); + } + if (@elabels){ + $ctype->Edges([@elabels]); + } + if (@compartments){ + $ctype->Compartments([@compartments]); + } + + $$strptr= $string_left; + return(""); +} + + +sub copy +{ + my $comp = shift; + + my $comp_copy = ComponentType::new(); + $comp_copy->Name( $comp->Name ); + $comp_copy->States( [@{$comp->States}] ); + $comp_copy->Edges( [@{$comp->Edges}] ); + $comp_copy->Compartments( [@{$comp->Compartments}] ); + + return $comp_copy; +} + +sub toString{ + my $ctype= shift; + my $string=""; + + $string.= $ctype->Name; + for my $state (@{$ctype->States}){ + $string.= "~$state"; + } + return($string); +} + +sub toStringSSC{ + my $ctype= shift; + my $string=""; + $string.= $ctype->Name; + $string .= "#"; + for my $state (@{$ctype->States}){ + $string.= "=\"$state\""; + } + return($string); +} + +sub toXML{ + my $ctype= shift; + my $indent= shift; + my $string=$indent."Name."\""; + + # Objects + my $indent2= " ".$indent; + my $ostring=""; + if (@{$ctype->States}){ + $ostring.= $indent2."\n"; + for my $state (@{$ctype->States}){ + $ostring.=$indent2." \n"; + } + + if ($ostring){ + $string.=">\n"; + $string.=$ostring; + $string.=$indent."\n"; + } else { + $string.="/>\n"; + } + + return($string); +} + +sub writeMDL +{ + my $ctype = shift; + my $string = $ctype->Name; + + if (@{$ctype->States}){ + foreach my $state (@{$ctype->States}){ + $string .= "~".$state; + } + } + return $string; +} + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Console.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Console.pm new file mode 100644 index 000000000..bfce836e7 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Console.pm @@ -0,0 +1,200 @@ +# This package contains routines for running BNG as an interactive console +package Console; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use FindBin; +use lib $FindBin::Bin; +use File::Spec; + +require Exporter; +our @ISA = qw( Exporter ); +our @EXPORT = qw( BNGconsole ); + +# BNG Modules +use BNGUtils; +use BNGModel; + + + +# global variables +my $BNG_PROMPT = 'BNG> '; + + +sub BNGconsole +{ # take actions from interactive console! + my $params = (@_) ? shift : {}; + + # TODO: + # + differentiate between STDIN from console and file? + # + add more model query commands + + + # Am I interacting with a user, or a pipeline? + my $interactive = ( -t STDIN ) ? 1 : 0; + + # turn off output buffering on STDOUT + select STDOUT; $| = 1; + + # say hello! + printf "BioNetGen version %s\n", BNGversion(); + print "Entering BNG console mode.\n"; + print $BNG_PROMPT; + + # model begins as undefined + my $model = undef; + + # read input + while ( my $linein = ) + { + unless ($interactive) { print $linein; } + + + # trim leading and trailing white space + $linein =~ s/^\s+//; + $linein =~ s/\s+$//; + + PROCESS_INPUT: + { + # READ a model + if ( $linein =~ s/^load\s+// ) + { + if (defined $model) + { + send_warning( "Attempted to load model while another model is active." ); + last PROCESS_INPUT; + } + + # get filename + my $filename = $linein; + unless ($filename and -e $filename) + { + send_warning( "Attempted to load model, but file '$filename' was not found." ); + last PROCESS_INPUT; + } + + # initialize parameters + my $local_params = { %$params }; + # add filename to params + $local_params->{file} = $filename; + + # create BNGModel object + $model = BNGModel->new(); + $model->initialize(); + $BNGModel::GLOBAL_MODEL = $model; + { # read model file + my $err = $model->readFile($local_params); + if ($err) + { # undefine model and send warning + %$model = (); undef %$model; $model = undef; + $BNGModel::GLOBAL_MODEL = undef; + send_warning( "Some problem processing '$filename': $err" ); + last PROCESS_INPUT; + } + } + } + + # EXECUTE an action + elsif ( $linein =~ s/^action\s+// ) + { + unless (defined $model) + { + send_warning( "Attempt to execute action without loading model." ); + last PROCESS_INPUT; + } + + my ($action, $options); + if ( $linein =~ /^\s*(\w+)\s*\((.*)\);?\s*$/ ) + { # syntax: "action(options)" + $action = $1; + $options = $2; + } + else + { + send_warning( "Invalid action syntax. Try: action actionName(options)." ); + last PROCESS_INPUT; + } + + # define action + my $command = '$model->' . $action . '(' . $options . ');'; + print "Begin action $action\n"; + + # Perform self-consistency checks before operations are performed on model + { + my $err = $model->ParamList->check(); + if ($err) + { + send_warning( "Problem executing action: paramlist failed consistency check." ); + last PROCESS_INPUT; + } + } + + # execute action + my $t_start = cpu_time(0); + { + my $err = eval $command; + if ($@) + { + send_warning("Problem executing action: $@."); + last PROCESS_INPUT; + } + if ($err) + { + send_warning("Problem executing action: $err."); + last PROCESS_INPUT; + } + my $t_elapsed = cpu_time($t_start); + printf "CPU TIME: %s %.2f s.\n", $action, $t_elapsed; + } + } + + # CLEAR model + elsif ( $linein =~ m/clear/ ) + { + unless (defined $model) + { + send_warning( "Attempt to clear model without loaded model." ); + last PROCESS_INPUT; + } + # undefine model + %$model = (); + undef %$model; + $model = undef; + $BNGModel::GLOBAL_MODEL = undef; + } + + # DONE + elsif ( $linein =~ m/done/ ) + { + undef $model; + print "Leaving BNG console.\n"; + exit(0); + } + + elsif ( $linein =~ m/help/ ) + { + print "HELP menu for BNG console\n"; + print "/-----------------------------------------------\n"; + print " load MODEL : load a BNG model file \n"; + print " done : leave BNG console \n"; + print " clear : clear BNG model \n"; + print " action ACTION : execute ACTION on loaded model\n"; + print "-----------------------------------------------/\n"; + } + + # unrecognized command + else + { + send_warning( "Unrecognized input. Type 'help' for information" ); + } + } + + print $BNG_PROMPT; + } + + # stdin close + return 0; +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/EnergyPattern.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/EnergyPattern.pm new file mode 100644 index 000000000..4926161c9 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/EnergyPattern.pm @@ -0,0 +1,252 @@ +package EnergyPattern; +# This class defines an energy pattern which contributes to the overall +# energy of a Species and influences reaction rates. --Justin + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use BNGUtils; +use BNGModel; +use SpeciesGraph; + + + +struct EnergyPattern => +{ + Pattern => 'SpeciesGraph', # pattern graph + Gf => 'Expression', # free-energy parameter (per match) + Weights => '@' # number of matches to each species +}; + + +### +### +### + + +sub readString +{ + my ($epatt, $string, $model) = @_; + + my $err; + + # strip any leading whitesace + $string =~ s/^\s+//; + + # Check if first token is an index (This index will be ignored) + # DEPRECATED as of BNG 2.2.6 + if($string =~ s/^\s*\d+\s+//) + { + return "Leading index detected at '$string'. This is deprecated as of BNG 2.2.6."; + } + + # Remove leading label, if exists + if ($string =~ s/^\s*(\w+)\s*:\s+//) + { + # Check label for leading number + my $label = $1; + if ($label =~ /^\d/) { return "Syntax error (label begins with a number) at '$label'"; } + } + + # Check name for leading number + my $string_left = $string; + unless ( $string_left =~ s/^([A-Za-z_]\w*)// ) + { + return "Syntax error (pattern name begins with a number) at $string."; + } + + # Next read the SpeciesGraph that will define the Energy Pattern + my $sep = '^\s+'; + my $sg = SpeciesGraph->new(); + $err = $sg->readString( \$string, $model->CompartmentList, 0, $sep, $model->MoleculeTypesList, 1 ); + if ($err) { return "While reading Energy Pattern: $err"; } + + $epatt->Pattern($sg); + + # Look for free-energy of formation expression (Gf) + # and construct equillibrium factor + my $Gf_expr = Expression->new(); + if ( $string =~ /\S+/ ) + { + # Read expression + $err = $Gf_expr->readString( \$string, $model->ParamList ); + if ($err) { return undef, $err; } + } + else + { + $err = sprintf "Missing free-energy token for energy pattern %s", $epatt->Pattern->toString(); + return $err; + } + # set Keq expression + $epatt->Gf($Gf_expr); + + # set Weights and RxnStoich to empty array + $epatt->Weights([]); + + # return with error (if defined) + return $err; +} + + + +sub toString +{ + my $epatt = shift; + my $plist = (@_) ? shift : undef; + my $string = ''; + + $string .= $epatt->Pattern->toString() . " " + . $epatt->Gf->toString($plist); + + return $string; +} + + + +sub toMatlabString +{ + my $epatt = shift; + my $string = ''; + + # TODO + + return $string, ''; +} + + + +sub toMexString +{ + my $epatt = shift; + my $string = ''; + + # TODO + + return $string, ''; +} + + + +sub toXML +{ + my $epatt = shift; + my $indent = shift; + my $index = shift; + + my $string = ''; + + # TODO + + return $string, ''; +} + + + +sub toMathMLString +{ + my $epatt = shift; + my $string = ''; + + # TODO + + return $string, ''; +} + + +# reset the observable weights to zero +sub reset_weights +{ + my $epatt = shift @_; + my $alloc = @_ ? shift @_ : 0; + $epatt->Weights( [(0) x ($alloc+1)] ); +} + + + +sub update +{ + my $epatt = shift @_; + my $species = shift @_; + my $idx_start = @_ ? shift @_ : 0; + + my $err = undef; + for ( my $ii = $idx_start; $ii < @$species; ++$ii ) + { + my $spec = $species->[$ii]; + next if ($spec->ObservablesApplied); + my @matches = $epatt->Pattern->isomorphicToSubgraph($spec->SpeciesGraph); + $epatt->Weights->[$spec->Index] = (scalar @matches)/($epatt->Pattern->Automorphisms); + } + return $err; +} + + + +sub getStoich +# returns an integer value corresponding to the stoichiometry of +# this pattern w.r.t. a given reaction. +{ + my ($epatt, $rxn) = @_; + + my $err; + my $stoich = 0; + foreach my $reactant (@{$rxn->Reactants}) + { + if ( $epatt->Weights->[$reactant->Index] ) + { $stoich -= $epatt->Weights->[$reactant->Index]; } + } + foreach my $product (@{$rxn->Products}) + { + if ( $epatt->Weights->[$product->Index] ) + { $stoich += $epatt->Weights->[$product->Index]; } + } + return $stoich, $err; +} + + + +sub getDeltaEnergy +{ + my ($epatt, $rxn, $plist) = @_; + + my $err; + my $stoich; + + # get stoichiometry of this pattern w.r.t. this rxn + ($stoich, $err) = $epatt->getStoich($rxn); + if ( $err ) { return undef, $err; } + + # construct a rate constant expression + my $rate_expr = undef; + if ( $stoich!=0 ) + { + if ( $stoich == 1 ) + { + $rate_expr = $epatt->Gf; + } + elsif ( $stoich == -1 ) + { + $rate_expr = Expression::operate("-", [$epatt->Gf], $plist); + } + else + { + $rate_expr = Expression::operate("*", [$stoich, $epatt->Gf], $plist); + } + } + + return $rate_expr, $err; +} + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Expression.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Expression.pm new file mode 100644 index 000000000..e5943060f --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Expression.pm @@ -0,0 +1,1987 @@ +# $Id: Expression.pm,v 1.7 2007/02/20 17:39:38 faeder Exp $ + +# updated by msneddon, 2009/11/04 +# -added if statement as built in function +# -added binary logical operators, <,>.<=,>=,==,!=,~=,&&,|| +# to the basic functional parser, the toString function, and +# to the evaluate function + +# -todo: add binary operators to method toMathMLString function +# -todo: add the unary operator not: '!' (this is implemented, but not tested. --JSH) + +package Expression; + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; +use Scalar::Util ("looks_like_number"); + +# BNG Modules +use Param; +use ParamList; + +#use POSIX qw/floor ceil/; # safer to use 'floor' and 'ceil' instead of 'int' +use POSIX qw/floor/; # 'floor' and 'ceil' not supported by muParser. Use 'floor' for 'rint'. +use Math::Trig qw(tan asin acos atan sinh cosh tanh asinh acosh atanh pi); +use List::Util qw(min max sum); + +struct Expression => +{ + Type => '$', # Valid types are 'NUM', 'VAR', 'FunctionCall', '+', '-', '*', '/', '^', '**', + # '>','<','>=','<=','==','!=','~=','&&','||','!','~' + Arglist => '@', + Err => '$', +}; + + +# NOTE: it's weird that some built-in functions with names (like exp, cos, etc) are handled +# differently thant built-ins with operator symbols (like +, -, etc). We could really simplify this. +# --Justin +# Supported most muParser built-in functions. --LAH +# See http://muparser.sourceforge.net/mup_features.html#idDef2 for the complete list. +my %functions = +( + "_pi" => { FPTR => sub { pi }, NARGS => 0 }, # + "_e" => { FPTR => sub { exp(1) }, NARGS => 0 }, # (MathML 2.0) + "time" => { FPTR => sub + { + if (defined($BNGModel::GLOBAL_MODEL->time)) + {$BNGModel::GLOBAL_MODEL->time} + else {0} + }, NARGS => 0 }, # ??? + "exp" => { FPTR => sub { exp( $_[0] ) }, NARGS => 1 }, # (MathML 2.0) + "ln" => { FPTR => sub { log( $_[0] ) }, NARGS => 1 }, # + "log10" => { FPTR => sub { log($_[0])/log(10) }, NARGS => 1 }, # + "log2" => { FPTR => sub { log($_[0])/log(2) }, NARGS => 1 }, # 2 + "abs" => { FPTR => sub { abs( $_[0] ) }, NARGS => 1 }, # +# "int" => { FPTR => sub { int( $_[0] ) }, NARGS => 1 }, # deprecated! +# "floor" => { FPTR => sub { floor( $_[0] ) }, NARGS => 1 }, # not supported by muParser +# "ceil" => { FPTR => sub { ceil( $_[0] ) }, NARGS => 1 }, # not supported by muParser + "rint" => { FPTR => sub { floor( $_[0] + 0.5 ) }, NARGS => 1 }, # requires special handling (see toMathMLString) + "sqrt" => { FPTR => sub { sqrt( $_[0] ) }, NARGS => 1 }, # + "cos" => { FPTR => sub { cos( $_[0] ) }, NARGS => 1 }, # + "sin" => { FPTR => sub { sin( $_[0] ) }, NARGS => 1 }, # + "tan" => { FPTR => sub { tan( $_[0] ) }, NARGS => 1 }, # + "asin" => { FPTR => sub { asin( $_[0] ) }, NARGS => 1 }, # + "acos" => { FPTR => sub { acos( $_[0] ) }, NARGS => 1 }, # + "atan" => { FPTR => sub { atan( $_[0] ) }, NARGS => 1 }, # + "sinh" => { FPTR => sub { sinh( $_[0] ) }, NARGS => 1 }, # + "cosh" => { FPTR => sub { cosh( $_[0] ) }, NARGS => 1 }, # + "tanh" => { FPTR => sub { tanh( $_[0] ) }, NARGS => 1 }, # + "asinh" => { FPTR => sub { asinh( $_[0] ) }, NARGS => 1 }, # (MathML 2.0) + "acosh" => { FPTR => sub { acosh( $_[0] ) }, NARGS => 1 }, # (MathML 2.0) + "atanh" => { FPTR => sub { atanh( $_[0] ) }, NARGS => 1 }, # (MathML 2.0) + "if" => { FPTR => sub { if($_[0]) { $_[1] } else { $_[2] } }, NARGS => 3 }, # requires special handling (see toMathMLString) + "min" => { FPTR => sub { min(@_) }, NARGS => scalar(@_) }, # + "max" => { FPTR => sub { max(@_) }, NARGS => scalar(@_) }, # + "sum" => { FPTR => sub { sum(@_) }, NARGS => scalar(@_) }, # + "avg" => { FPTR => sub { sum(@_)/scalar(@_) }, NARGS => scalar(@_) }, # +); + +my $MAX_LEVEL = 500; # Prevent infinite loop due to dependency loops + +# this hash maps operators to the min and max number of arguments +my %NARGS = ( '+' => { 'min'=>2 }, # + '-' => { 'min'=>1 }, # + '*' => { 'min'=>2 }, # + '/' => { 'min'=>2 }, # + '^' => { 'min'=>2, 'max'=>2 }, # + '**' => { 'min'=>2, 'max'=>2 }, # Not supported by muParser + '&&' => { 'min'=>2 }, # + '||' => { 'min'=>2 }, # + '<' => { 'min'=>2, 'max'=>2 }, # + '>' => { 'min'=>2, 'max'=>2 }, # + '<=' => { 'min'=>2, 'max'=>2 }, # + '>=' => { 'min'=>2, 'max'=>2 }, # + '!=' => { 'min'=>2, 'max'=>2 }, # + '~=' => { 'min'=>2, 'max'=>2 }, # Not supported by muParser + '==' => { 'min'=>2, 'max'=>2 }, # (MathML 2.0) + '!' => { 'min'=>1, 'max'=>1 }, # Not supported by muParser + '~' => { 'min'=>1, 'max'=>1 } # Not supported by muParser + ); + +# muParser operators +# ------------------ +# + addition +# - subtraction +# * multiplication +# / division +# ^ raise x to the power of y +# && logical and +# || logical or +# < less than +# > greater than +# <= less or equal +# >= greater or equal +# != not equal +# == equal + + +# this regex matches param names (letter followed optional by word characters) +my $PARAM_REGEX = '^\w+$'; + + +### +### +### + +sub isBuiltIn +{ + my $name = shift @_; + return (exists $functions{$name} ? 1 : 0); +} + +### +### +### + + +# get a recursive copy of an expression. +# Note that the recursion does not descend past VAR and FunctionCall type expressions. +# Returns a reference to the clone and any error messages. +sub clone +{ + my $expr = shift; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + + if ( $level > $MAX_LEVEL ) { die "Max recursion depth $MAX_LEVEL exceeded."; } + + my $err = ''; + + # create a new array for cloned argument + my $clone_args = []; + # create clone + my $clone = Expression->new(); + $clone->Type( $expr->Type ); + $clone->Arglist( $clone_args ); + $clone->Err( '' ); + + # clone argument expressions + foreach my $arg ( @{$expr->Arglist} ) + { + my $clone_arg; + if ( ref $arg eq 'Expression' ) + { + # recursively expand expressions + my $clone_arg; + ($clone_arg, $err) = $arg->clone($plist,$level+1); + push @$clone_args, $clone_arg; + } + else + { + push @$clone_args, $arg; + } + } + + return ($clone, $err); +} + + +# TODO: simplify method +# eliminate 1's from mulitplications and divisions +# eliminate 0's from additions and subtractions. +# cancel terms in basic arthimetic operations. + + +### +### +### + + +# create a new expression from a number or a param name +sub newNumOrVar +{ + my $value = shift @_; + my $plist = (@_) ? shift @_ : undef; + + my $expr; + my $err; + # is this a number? + if ( looks_like_number($value) ) + { # create a new number expression + $expr = Expression->new(); + $expr->Type('NUM'); + $expr->Arglist( [$value] ); + $expr->Err( undef ); + } + # or possibly a parameter name? + elsif ( $value =~ /$PARAM_REGEX/ ) + { + # we need a paramlist to continue + if ( ref $plist eq "ParamList" ) + { + # check that parameter exists + (my $param, $err) = $plist->lookup( $value ); + if (defined $param) + { # create a new number expression + $expr = Expression->new(); + $expr->Type('VAR'); + $expr->Arglist( [$value] ); + $expr->Err( undef ); + } + } + } + + unless (defined $expr) + { die "Expression::newNumOrVar() - Attempted but failed to create number or variable expression"; } + + # return expression or undefined + return $expr; +} + + +### +### +### + + +# Creates a new expression from a list of existing expressions. +# The type argument indicates the operation used to combine the expressions. +# E.g. '+', '-', 'FunctionCall'. +# If the type is 'FunctionCall', then the first argument should be the name of +# a built-in or user-defined function. +sub operate +{ + my ($type, $args, $plist) = @_; + + # can't do anything without arguments! + unless (@$args) { return undef; } + + # operate is unhappy without a paramlist! + unless (ref $plist eq 'ParamList') { return undef; } + + my $err; + my $args_copy; + + # copy the arguments + @$args_copy = @$args; + + # Check for the right number of arguments.. + + # is this a function? + if ( $type eq 'FunctionCall' ) + { + # get function name (first argument) + my $fcn_name = $args_copy->[0]; + + # is this a built-in function? + if ( defined $fcn_name and exists $functions{$fcn_name} ) + { # correct number of arguments? + return undef unless ( $functions{$fcn_name}->{NARGS} == (@$args_copy - 1) ); + } + # or is this custom? + else + { + # lookup function in parameter list + (my $fcn_param, $err) = $plist->lookup( $fcn_name ); + if ( $err or !defined($fcn_param) ) { return undef; } + + if ( ref $fcn_param ne 'Param' or $fcn_param->Type ne 'Function' ) + { return undef; } + + # correct number of arguments? + unless ( @{$fcn_param->Ref->Args} == (@$args_copy - 1) ) + { return undef; } + } + + # clone arguments (not first argument, which is the fcn name) + foreach my $arg ( @$args_copy[1..$#$args_copy] ) + { + # clone argument, if it's an expression + if ( ref $arg eq 'Expression' ) + { ($arg, $err) = $arg->clone($plist); } + + # if arg isn't an expression, try to create one + else + { $arg = Expression::newNumOrVar( $arg ); } + + # check that are is still defined + unless (defined $arg) { return undef; } + } + } + # or an operator? + else + { + # check that the operator exists and has the right number of arguments + unless ( exists $NARGS{$type} ) + { return undef; } + if ( (exists $NARGS{$type}->{min}) and (($NARGS{$type}->{min}) > (@$args_copy)) ) + { return undef; } + if ( (exists $NARGS{$type}->{max}) and (($NARGS{$type}->{max}) < (@$args_copy)) ) + { return undef; } + + # clone arguments + foreach my $arg ( @$args_copy ) + { + # clone argument, if it's an expression + if ( ref $arg eq 'Expression' ) + { ($arg, $err) = $arg->clone($plist); } + + # if arg isn't an expression, try to create one + else + { $arg = Expression::newNumOrVar($arg,$plist); } + + # check that are is still defined + unless (defined $arg) { return undef; } + } + } + + # return undefined if there were any errors + if ($err) { return undef; } + + # create the new expression + my $expr = Expression->new(); + $expr->Type( $type ); + $expr->Arglist( $args_copy ); + $expr->Err( undef ); + + # return reference to expression! + return $expr; +} + + +### +### +### + + +# load an expression by parsing a string +{ + my $string_sav; + my $variables = {}; + my $allowForward = 0; + + + sub setAllowForward + { + my $expr = shift @_; + $allowForward = shift @_; + } + + + sub readString + { + # get arguments + my $expr = shift @_; + my $sptr = shift @_; + my $plist = @_ ? shift @_ : undef; + my $end_chars = @_ ? shift @_ : ''; + my $level = @_ ? shift @_ : 0; + + my $err = ''; + my $ops_bi = '\*\*|[+\-*/^]|>=|<=|[<>]|==|!=|~=|&&|\|\|'; + my $ops_un = '[+\-!~]'; + + if ( $level==0 ) + { + $string_sav = $$sptr; + %$variables = (); + } + + # parse string into form expr op expr op ... + # a+b*(c+d) + # -5.0e+3/4 + my $last_read = ''; + my $expr_new = ''; + my @list = (); + my $expect_op = 0; + my $assign_var_name = ''; + while ( $$sptr ne '' ) + { + # OPERATORS + if ($expect_op) + { + # Binary operator + if ( $$sptr =~ s/^\s*($ops_bi)// ) + { + my $express = Expression->new( Type=>$1 ); + push @list, $express; + $expect_op = 0; + next; + } + + # Assignment using '='. Valid syntax is PARAM = EXPRESSION + # NOTE: this really stops the current expression (which should be a PARAM) and + # starts parsing a RHS expression which will be assigned to PARAM. + elsif ( $$sptr =~ s/^\s*=// ) + { + # Check that only preceding argument is variable + unless ( @list==1 ) + { return "Invalid assignment syntax (VAR = EXPRESSION) in $string_sav at $$sptr"; } + + my $param = $list[0]; + my $param_name = $param->Arglist->[0]; + + # Make sure parameter name not the same as built-in functions --Leonard + if ( exists $functions{ $param_name } ){ + return "Cannot use built-in function name '$param_name' as a parameter name."; + } + + unless ( $param->Type eq 'VAR' ) + { return "Attempted assignment to non-variable type in $string_sav at $$sptr."; } + + # save old variables + my $old_variables; + %{$old_variables} = %{$variables}; + %{$variables} = (); + # save old string_sav + my $old_string_sav = $string_sav; + + # Read remainder as expression + my $rhs = Expression->new(); + $err = $rhs->readString( $sptr, $plist, $end_chars, $level + 1 ); + if ($err) { return $err; } + + # check for recursive definitions + if ( exists $variables->{$param_name} ) + { return "Parameter $param_name is defined recursively."; } + + # fetch old variables and string_sav + %{$variables} = %{$old_variables}; + $string_sav = $old_string_sav; + + # assign the rhs expression to the parameter $vname + $plist->set( $param_name, $rhs ); + last; + } + + # Look for end characters + elsif ( $end_chars and ( $$sptr =~ /^\s*${end_chars}/ ) ) + { # end of expression + last; + } + else + { # nothing more to do + # TODO: add warning for trailing characters? + $$sptr =~ s/^\s*//; + last; + } + } + + # Chop leading whitespace + $$sptr =~ s/^\s*//; + + # look for a NUMBER + if ( my $num_expr = getNumber($sptr) ) + { + push @list, $num_expr; + $expect_op = 1; + next; + } + + # look for a function call + if ( $$sptr =~ s/^($ops_un)?\s*(\w+)\s*\(// ) + { + my $express_u; + if ( my $op = $1 ) + { # (optional) UNARY OP at start of expression, as in -a + b, or -a^2 + $express_u = Expression->new( Type=>$1 ); + } + + my $name = $2; + my @fargs = (); + my $type = ''; + my $nargs; + my ($param, $err); + if ($plist) + { + ($param, $err) = $plist->lookup($name); + } + if ( exists $functions{$name} ) + { + $type = "B"; + $nargs = $functions{$name}->{NARGS}; + } +# elsif ( $param and ($param->Type eq 'Observable') ) + elsif ( $param and defined $param->Type and ($param->Type eq 'Observable') ) + { + $type = "O"; + # number of args may be zero or one. + } +# elsif ( $param and ($param->Type eq 'Function') ) + elsif ( $param and defined $param->Type and ($param->Type eq 'Function') ) + { + $type = "F"; + $nargs = scalar( @{ $param->Ref->Args } ); + } + else + { + unless ( defined $param ) + { + if ($allowForward) + { $plist->set($name); } + else + { + return "Function $name is not a built-in function, Observable, or defined Function"; + } + } + } + + # Read arguments to function + while (1) + { + my $express = Expression->new(); + $err = $express->readString( $sptr, $plist, ',\)', $level + 1 ); + if ($err) { return $err; } + if ($express->Type) { push @fargs, $express; } + + if ( $$sptr =~ s/^\)// ) + { last; } + elsif ( $$sptr =~ s/^,// ) + { next; } + } + + # Check Argument list for consistency with function + if ( $type eq "O" ) + { + $nargs= scalar(@fargs); + if ($nargs>1){ + return ("Observables $name is called with too many arguments"); + } + elsif ($nargs==1) + { + # Argument must be VAR + if ($fargs[0]->Type ne "VAR"){ + return("Argument to observable must be a variable"); + } + # Argument to Observable must be Local type + (my $lv) = $plist->lookup($fargs[0]->Arglist->[0]); + if ($lv->Type ne "Local"){ + return( "Argument to observable must be a local variable" ); + } + } + } + else + { +# if ( $param and ($nargs != @fargs) ) + if ( $type ne '' and $param and ($nargs != @fargs) ) + { return "Incorrect number of arguments to function $name"; } + } + my $express = Expression->new( Type=>'FunctionCall', Arglist=>[$name, @fargs] ); + + if (defined $express_u) + { + push @{$express_u->Arglist}, $express; + push @list, $express_u; + } + else + { push @list, $express; } + + $expect_op = 1; + next; + } + + # VARIABLE + elsif ( $$sptr =~ s/^($ops_un)?\s*(\w+)// ) + { + my $express_u; + if ( my $op = $1 ) + { # (optional) UNARY OP at start of expression, as in -a + b, or -a^2 + $express_u = Expression->new( Type=>$1 ); + } + my $name = $2; + + # Validate against ParamList, if present + if ($plist) + { + # Create and set variable if next token is '=' + # otherwise create referenced variable but leave its Expr unset + unless ( $$sptr =~ /^\s*=/ ) + { + my ( $param, $err ) = $plist->lookup($name); + unless ( defined $param ) + { + if ($allowForward) + { $plist->set($name); } + else + { return "Can't reference undefined parameter $name"; } + } + } + } + else + { return "No parameter list provided"; } + + my $express = Expression->new( Type=>'VAR', Arglist=>[$name] ); + ++($variables->{$name}); + + if (defined $express_u) + { + push @{$express_u->Arglist}, $express; + push @list, $express_u; + } + else + { push @list, $express; } + + $expect_op = 1; + next; + } + + # Get expression enclosed in parentheses + elsif ( $$sptr =~ s/^($ops_un)?\s*\(// ) + { + my $express_u; + if ( my $op = $1 ) + { # (optional) UNARY OP at start of expression, as in -a + b, or -a^2 + $express_u = Expression->new( Type=>$1 ); + } + my $express = Expression->new(); + $err = $express->readString( $sptr, $plist, '\)', $level + 1 ); + if ($err) { return ($err); } + unless ( $$sptr =~ s/^\s*\)// ) + { return "Missing end parentheses in $string_sav at $$sptr"; } + + #printf "express=%s %s\n", $express->toString($plist), $$sptr; + if (defined $express_u) + { + push @{$express_u->Arglist}, $express; + push @list, $express_u; + } + else + { push @list, $express; } + + $expect_op = 1; + next; + } + elsif ( $end_chars and ($$sptr =~ /^\s*[${end_chars}]/) ) + { last; } + + # ERROR + else + { return "Expecting operator argument in $string_sav at $$sptr"; } + } + + # Transform list into expression preserving operator precedence + if (@list) { $expr->copy(arrayToExpression(@list)); } + + return $err; + } +} + + +### +### +### + + + + +# check if expression depends on parameter "varname" +sub depends +{ + my $expr = shift; + my $plist = shift; + my $varname = shift; + my $level = (@_) ? shift : 0; + my $dep = (@_) ? shift : {}; + + my $retval = ''; + my $err = ''; + + my $type = $expr->Type; + if ( $type eq 'NUM' ) + { + # this expression is a number: no dependency on varname + } + elsif ( $type eq 'VAR' ) + { + # this expression is a parameter name: check if parameter depends on varname + my $param_name = $expr->Arglist->[0]; + + if ( exists $dep->{$param_name} and $dep->{$param_name} ) + { + # cyclic dependency detected + $err = sprintf "Cycle in parameter $param_name looking for dep in %s", $varname; + print "$err\n"; + $retval = $param_name; + } + else + { + if ( $varname eq $param_name ) + { + # the parameter is varname: we found a dependency! + $retval = $param_name; + } + elsif ($plist) + { + # lookup parameter and see what it depends on.. + (my $param) = $plist->lookup($param_name); + if ( defined $param ) + { + # copy dependency hash and pass it down + my $new_dep = { %$dep }; + $new_dep->{$param_name} = 1; + (my $ret, $err) = $param->Expr->depends($plist, $varname, $level+1, $new_dep); + if ($ret) + { + $retval = $param_name . '->' . $ret; + } + } + } + } + } + else + { + # this expression is an operator, function or observable + # ..check if this depends on varname + my @arglist = @{ $expr->Arglist }; + # Skip function name if this is a function + if ( $type eq 'FunctionCall' ) { shift @arglist; } + foreach my $expr (@arglist) + { + ($retval, $err) = $expr->depends($plist, $varname, $level + 1, $dep); + last if $retval; + } + } + + return ($retval, $err); +} + + + +### +### +### + + + +# copy the contents of this expression into a second expression. +# NOTE: this is not recursive!! use the clone method to get a recursive copy +sub copy +{ + my $edest = shift; + my $esource = shift; + + $edest->Type( $esource->Type ); + $edest->Arglist( [ @{ $esource->Arglist } ] ); + return ($edest); +} + + + +### +### +### + + +# evaluate an expression and return a numerical value +sub evaluate +{ + my $expr = shift; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + + if ( $level > $MAX_LEVEL ) { die "Max recursion depth $MAX_LEVEL exceeded."; } + + my $val = undef; + if ( $expr->Type eq 'NUM' ) + { + $val = $expr->Arglist->[0]; + } + elsif ( $expr->Type eq 'VAR' ) + { + unless (defined $plist) + { die "Expression->evaluate: Error! Cannot evaluate VAR type without ParamList."; } + + my $name = $expr->Arglist->[0]; + $val = $plist->evaluate( $name, [], $level+1 ); + unless (defined $val) + { die "Expression->evaluate: Error! Parameter $name is not defined!\n"; } + } + elsif ( $expr->Type eq 'FunctionCall' ) + { + # first argument is function name + my $name = $expr->Arglist->[0]; + + if ( ref $name eq "Function" ) + { # anonymous function (TODO: double-check that its ok to be lazy about evaluating the args + $val = $name->evaluate( $expr->Arglist, $plist, $level+1); + } + elsif ( exists $functions{$name} ) + { # built-in function + my $f = $functions{$name}->{FPTR}; + # evaluate all the remaining arguments + my $eval_args = []; + my $ii=1; + while ( $ii < @{$expr->Arglist} ) + { + push @$eval_args, $expr->Arglist->[$ii]->evaluate($plist, $level+1); + ++$ii; + } + $val = $f->(@$eval_args); + } + + else + { # lookup user-defined function in paramlist + unless (defined $plist) + { die "Expression->evaluate: Error! Cannot evaluate user Function without ParamList."; } + + $val = $plist->evaluate( $name, $expr->Arglist, $level+1 ); + } + } + else + { + my $eval_string; + my $operator = $expr->Type; + + # replace non-perl operators with the perl equivalents + if ( $operator eq '~=' ) { $operator = '!='; } + elsif ( $operator eq '^' ) { $operator = '**'; } + elsif ( $operator eq '~' ) { $operator = '!'; } + + if ( @{$expr->Arglist} == 1 ) + { # handle unary operators + if ( $operator eq "/" ) + { + $eval_string = "1.0/(\$expr->Arglist->[0]->evaluate(\$plist,\$level+1))"; + } + else + { + $eval_string = "$operator(\$expr->Arglist->[0]->evaluate(\$plist,\$level+1))"; + } + + } + else + { + my $last = @{$expr->Arglist} - 1; + $eval_string = join "$operator", map {"(\$expr->Arglist->[$_]->evaluate(\$plist,\$level+1))"} (0..$last); + } + + # check if this is boolean type + if ( $operator =~ /[<>|&!=]/ ) + { + # evaluate the expression + local $SIG{__WARN__} = sub {}; + $val = eval "$eval_string" ? 1 : 0; + if ($@) { die $@; } + } + else + { + # evaluate the expression + local $SIG{__WARN__} = sub {}; + $val = eval "$eval_string"; + if ($@) { die $@; } + } + } + + return $val; +} + + + +### +### +### + + + +# Call this method to clone an expression and then descend into the expression +# and evaluate any local observables. The method returns the cloned variable +# with local observables evaluated as numbers. NOTE: this method will not +# work correctly if observables haven't been computed prior to the call. +sub evaluate_local +{ + my $expr = shift @_; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + + if ( $level > $MAX_LEVEL ) { return (undef, "Max recursion depth $MAX_LEVEL exceeded."); } + unless (defined $plist) { die "Expression->evaluate_local: Error! Function called without required ParamList."; } + + # local variables + my $local_expr = undef; + my $err = ''; + + # clone expression + ($local_expr, $err) = $expr->clone( $plist, $level+1 ); + + # evaluate local dependencies in arguments + foreach my $arg ( @{$local_expr->Arglist} ) + { + # only need to do this for expression arguments + if ( ref $arg eq 'Expression' ) + { $arg = $arg->evaluate_local($plist, $level+1); } + } + + # some additional handling for Function expressions! + if ( $expr->Type eq 'FunctionCall' ) + { + # if local arguments are passed to this function, then we + # must go into the function and evaluate the local bits. Then + # we need to create a clone of the function that has the local bits evaluated. + # Yuck! + + # First argument is the function name + my $name = $expr->Arglist->[0]; + + if ( ref $name eq "Function" ) + { # anonymous function.. + my $fcn = $name; + # get locally evaluated function + my ($local_fcn, $elim_args) = $fcn->evaluate_local( $local_expr->Arglist, $plist, $level+1 ); + + # if the local_fcn does not refer to observables of named functions, + # then we can convert it to a constant expression + my $dependencies = $local_fcn->Expr->getVariables($plist); + if ( @{$local_fcn->Args}==0 + and not exists $dependencies->{'Observable'} + and not exists $dependencies->{'Function'} ) + { # replace this fcn call with the localfcn expression + $local_expr = $local_fcn->Expr; + } + else + { # point this fcn call to the local expr + $local_expr->Arglist->[0] = $local_fcn; + # eliminate unused arguments + foreach my $iarg (@$elim_args) + { splice @{$local_expr->Arglist}, $iarg, 1; } + } + } + elsif ( exists $functions{$name} ) + { + # nothing to do + } + else + { # custom, named function + # lookup function parameter: + (my $fcn_param) = $plist->lookup( $name ); + + # Is this a true function or an observable?? + if ( $fcn_param->Type eq 'Function' ) + { + # get locally evaluated function + my ($local_fcn, $elim_args) = $fcn_param->Ref->evaluate_local( $local_expr->Arglist, $plist, $level+1 ); + + # if the local_fcn does not refer to observables of named functions, + # then we can convert it to a constant expression + my $dependencies = $local_fcn->Expr->getVariables($plist); + if ( @{$local_fcn->Args}==0 + and not exists $dependencies->{'Observable'} + and not exists $dependencies->{'Function'} ) + { # replace this fcn call with the localfcn expression + $local_expr = $local_fcn->Expr; + } + else + { # point this fcn call to the local expr + $local_expr->Arglist->[0] = $local_fcn; + # eliminate unused arguments + foreach my $iarg (@$elim_args) + { splice @{$local_expr->Arglist}, $iarg, 1; } + } + } + # This function is Really an Observable!! + elsif ( $fcn_param->Type eq 'Observable' ) + { + if ( @{$expr->Arglist} > 1 ) + { + # get locally evaluated function + my $val = $fcn_param->Ref->evaluate( $local_expr->Arglist, $plist, $level+1 ); + + # replace local expression with the evaluation + my $args = [ $val ]; + $local_expr->Type('NUM'); + $local_expr->Arglist($args); + $local_expr->Err(undef); + } + } + # The reference type is not known, abort with error! + else + { $err = "ERROR in Expression->evaluate_local(): expression is a function, but ref type is unknown!"; } + } + } + + return $local_expr; +} + + + +### +### +### + + +# check for local observable dependency, return true if found +sub checkLocalDependency +{ + my $expr = shift; + my $plist = shift; + my $level = (@_) ? shift : 0; + + unless ( defined $plist ) + { die "Expression->checkLocalDependency: Error! Missing argument ParamList!"; } + + + # check dependence of arguments + foreach my $arg ( @{$expr->Arglist} ) + { + if ( ref $arg eq 'Expression' ) + { + return 1 if ( $arg->checkLocalDependency( $plist, $level+1 ) ); + } + } + + if ( $expr->Type eq 'FunctionCall' ) + { + my $name = $expr->Arglist->[0]; + + if ( ref $name eq "Function" ) + { # anonymous function.. + my $fcn = $name; + return 1 if ( $fcn->checkLocalDependency( $plist, $level+1 ) ); + } + elsif ( exists $functions{$name} ) + { + # nothing to do + } + else + { # lookup custom function by name + my ($fcn_param) = $plist->lookup( $expr->Arglist->[0] ); + # is this a true function or an observable? + if ( $fcn_param->Type eq 'Function' ) + { + my $fcn = $fcn_param->Ref; + return 1 if ( $fcn->checkLocalDependency( $plist, $level+1 ) ); + } + elsif ( $fcn_param->Type eq 'Observable' ) + { + # function observables are locally dependent!! + return (@{$expr->Arglist} > 1 ? 1 : 0); + } + } + } + + return 0; +} + + +### +### +### + + +# check if two expressions are equivalent +sub equivalent +{ + my $expr1 = shift @_; + my $expr2 = shift @_; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + + # make sure we have defined expressions! + return 0 unless ( defined $expr1 and ref $expr1 eq 'Expression' ); + return 0 unless ( defined $expr2 and ref $expr2 eq 'Expression' ); + + # shortcut: first check if we're looking at the same object + return 1 if ( $expr1 == $expr2 ); + + # check type equivalence + return 0 unless ( $expr1->Type eq $expr2->Type ); + + # check for equal number of arguments + return 0 unless ( @{$expr1->Arglist} == @{$expr2->Arglist} ); + + # now we have to look deeper into the arguments + if ( $expr1->Type eq 'NUM' ) + { + # compare numbers + return ( $expr1->Arglist->[0] == $expr2->Arglist->[0] ); + } + elsif ( $expr2->Type eq 'VAR' ) + { + # compare var names + return ( $expr1->Arglist->[0] eq $expr2->Arglist->[0] ); + } + elsif ( $expr2->Type eq 'FunctionCall' ) + { + # compare function names (or refs) + return 0 unless ( ref $expr1->Arglist->[0] eq ref $expr2->Arglist->[0] ); + return 0 unless ( $expr1->Arglist->[0] eq $expr2->Arglist->[0] ); + + # check argument equivalence + for ( my $i = 1; $i < @{$expr1->Arglist}; ++$i ) + { + return 0 + unless ( Expression::equivalent($expr1->Arglist->[$i], $expr2->Arglist->[$i], $plist, $level+1) ); + } + } + else + { + # check argument equivalence + for ( my $i = 0; $i < @{$expr1->Arglist}; ++$i ) + { + return 0 + unless ( Expression::equivalent($expr1->Arglist->[$i], $expr2->Arglist->[$i], $plist, $level+1) ); + } + } + + # return true if no differences have been found + return 1; +} + + + + +# write this expression as a string. +# The expression is expanded up to the named Parameters and Functions. +sub toString +{ + my $expr = shift; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + my $expand = (@_) ? shift : 0; + + # simple error checking + if ( $level > $MAX_LEVEL ) { die "Max recursion depth $MAX_LEVEL exceeded."; } + if ( $expand and !$plist ) { die "Can't expand expression past parameters without a parameter list."; } + + # local variables + my $err; + my $string; + + # different handling depending on the type + my $type = $expr->Type; + if ( $type eq 'NUM' ) + { + # if number, print the numerical value! + $string = $expr->Arglist->[0]; + #print "NUM=$string\n"; + } + elsif ( $type eq 'VAR' ) + { + if ( $expand ) + { # descend recursively into parameter! + ( my $param, $err ) = $plist->lookup( $expr->Arglist->[0] ); + $string = $param->toString( $plist, $level+1, $expand ); + } + else + { # just write the parameter name + $string = $expr->Arglist->[0]; + } + #$string= $expr->evaluate($plist); + #print "VAR=$string\n"; + } + elsif ( $type eq 'FunctionCall' ) + { + my $name = $expr->Arglist->[0]; + if ( $expand or (ref $name eq "Function") ) + { # expand the function + my @sarr = ($expr->Arglist->[0]); + foreach my $i ( 1 .. $#{$expr->Arglist} ) + { push @sarr, $expr->Arglist->[$i]->toString($plist, $level+1, $expand); } + + if (ref $name eq "Function") + { # anonymous function + my $fcn = $name; + (my $local_fcn) = $fcn->evaluate_local( \@sarr, $plist, $level+1 ); + $string = $local_fcn->Expr->toString( $plist, $level+1, $expand ); + } + elsif ( exists $functions{$name} ) + { # built-in function + $string = $expr->Arglist->[0] . "(" . join(",", @sarr[1..$#sarr]) . ")"; + } + else + { # lookup custom function by name and expand + ( my $param, $err ) = $plist->lookup($name); + (my $local_fcn) = $param->Ref->evaluate_local( \@sarr, $plist, $level+1 ); + $string = $local_fcn->Expr->toString( $plist, $level+1, $expand ); + } + } + else + { # just write the function and its argument values + my @sarr = (); + foreach my $i ( 1 .. $#{$expr->Arglist} ) + { + push @sarr, $expr->Arglist->[$i]->toString( $plist, $level + 1 ); + } + $string = $name . '(' . join( ',', @sarr ) . ')'; + } + } + else + { + if ( $expand ) + { + my @sarr = (); + foreach my $e ( @{ $expr->Arglist } ) { + push @sarr, $e->toString( $plist, $level+1, $expand ); + } + if ( $#sarr > 0 ) + { $string = join( $type, @sarr ); } + else + { $string = $type . $sarr[0]; } + + # enclose in brackets if not at top level + # print "level=$level\n"; + if ($level) + { $string = '(' . $string . ')'; } + } + else + { + my @sarr = (); + foreach my $e ( @{ $expr->Arglist } ) { + push @sarr, $e->toString( $plist, $level + 1 ); + } + if ( $#sarr > 0 ) + { + $string = join( $type, @sarr ); + } + else { + $string = $type . $sarr[0]; + } + + # enclose in brackets if not at top level + # print "level=$level\n"; + if ($level) { + $string = '(' . $string . ')'; + } + #printf "%s=$string\n", $expr->Type; + } + } + + return $string; +} + + + +# write this expression as an XML string. +# Same as toString, except a few operators are replaced to avoid clashes with XML +sub toXML +{ + my $expr = shift; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + my $expand = (@_) ? shift : 0; + + # simple error checking + if ( $level > $MAX_LEVEL ) { die "Max recursion depth $MAX_LEVEL exceeded."; } + if ( $expand and !$plist ) { die "Can't expand expression past parameters without a parameter list."; } + + # local variables + my $err; + my $string; + + # different handling depending on the type + my $type = $expr->Type; + if ( $type eq 'NUM' ) + { + # if number, print the numerical value! + $string = $expr->Arglist->[0]; + } + elsif ( $type eq 'VAR' ) + { + if ( $expand ) + { + # descend recursively into parameter! + ( my $param, $err ) = $plist->lookup( $expr->Arglist->[0] ); + $string = $param->toXML( $plist, $level+1, $expand ); + } + else + { + # just write the parameter name + $string = $expr->Arglist->[0]; + } + } + elsif ( $type eq 'FunctionCall' ) + { + if ( $expand ) + { + # TODO + my @sarr = (); + foreach my $i ( 1 .. $#{$expr->Arglist} ) + { + push @sarr, $expr->Arglist->[$i]->toXML( $plist, $level + 1 ); + } + $string = $expr->Arglist->[0] . '(' . join( ',', @sarr ) . ')'; + } + else + { + my @sarr = (); + foreach my $i ( 1 .. $#{$expr->Arglist} ) + { + push @sarr, $expr->Arglist->[$i]->toXML( $plist, $level + 1 ); + } + $string = $expr->Arglist->[0] . '(' . join( ',', @sarr ) . ')'; + } + } + else + { + if ( $expand ) + { + my @sarr = (); + foreach my $e ( @{$expr->Arglist} ) + { + push @sarr, $e->toXML( $plist, $level+1, $expand ); + } + if ( $#sarr > 0 ) + { $string = join( $type, @sarr ); } + else + { $string = $type . $sarr[0]; } + + # enclose in brackets if not at top level + # print "level=$level\n"; + if ($level) + { $string = '(' . $string . ')'; } + } + else + { + my @sarr = (); + foreach my $e ( @{ $expr->Arglist } ) { + push @sarr, $e->toXML( $plist, $level + 1 ); + } + if ( $#sarr > 0 ) + { + $string = join( $type, @sarr ); + } + else { + $string = $type . $sarr[0]; + } + + # enclose in brackets if not at top level + # print "level=$level\n"; + if ($level) { + $string = '(' . $string . ')'; + } + #printf "%s=$string\n", $expr->Type; + } + } + + # TODO: special handling for XML output should be handled by a special option + # or a toXML sub. --Justin + + #BEGIN edit, msneddon + # for outputting to XML, we need to make sure we put in some special + # characters and operators to match the muParser library and to allow + # the XML parser to work.<" with "<", ">" with ">", and + #"&" with "& + #print "before XML replacement: $string\n"; + $string =~ s//>\;/; + $string =~ s/&&/and/; + $string =~ s/\|\|/or/; + #print "after XML replacement: $string\n"; + #END edit, msneddon + + return ($string); +} + + + + +# write expression as a string suitable for +# export to CVode. This is the same as toString, +# except variable names are replaced with pointers into +# arrays. +sub toCVodeString +{ + my $expr = shift; + my $plist = (@_) ? shift : ''; + my $level = (@_) ? shift : 0; + my $expand = (@_) ? shift : 0; + + if ( $level > $MAX_LEVEL ) { die "Max recursion depth $MAX_LEVEL exceeded."; } + + my $string; + my $err; + + my $type = $expr->Type; + + if ( $type eq 'NUM' ) + { + $string = $expr->Arglist->[0]; + # if this is a pure integer, + # add a decimal place to make sure C knows this has type double + $string =~ s/^(\d+)$/$1.0/; + } + elsif ( $type eq 'VAR' ) + { + # lookup corresponding parameter ... + (my $param, $err) = $plist->lookup( $expr->Arglist->[0] ); + if ($param) + { # return cvode ref + $string = $param->getCVodeName(); + } + else + { # parameter not defined, assume it's a local argument and write its name + $string = $expr->Arglist->[0]; + } + } + elsif ( $type eq 'FunctionCall' ) + { + # the first argument is the function name + my $fcn_name = $expr->Arglist->[0]; + + if ( ref $fcn_name eq "Function" ) + { # anonymous function + my $fcn = $fcn_name; + # we can't call function by name, so we have to expand the function expression with args in place + (my $local_fcn) = $fcn->evaluate_local( [@{$expr->Arglist}], $plist, $level+1 ); + unless (defined $local_fcn) { die "Error in Expression->toMatlabString(): some problem evaluating anonymous function"; } + $string = $local_fcn->Expr->toCVodeString($plist, $level+1, $expand); + } + elsif ( exists $functions{ $expr->Arglist->[0] } ) + { # this is a built-in function + # handle built-ins with 1 argument that have the same name in the C library + if ( $fcn_name =~ /^(sin|cos|exp|log|abs|sqrt|floor|ceil)$/ ) + { + my @sarr = ( map {$_->toCVodeString($plist, $level+1, $expand)} @{$expr->Arglist}[1..$#{$expr->Arglist}] ); + $string = $fcn_name .'('. join( ',', @sarr ) .')'; + } + # handle the 'if' built-in with 3 arguments + elsif ( $fcn_name eq 'if' ) + { + # substitute the "?" operator for the if function + my @sarr = ( map {$_->toCVodeString($plist, $level+1)} @{$expr->Arglist}[1..$#{$expr->Arglist}] ); + + if ( @sarr == 3) + { $string = '('. $sarr[0] .' ? '. $sarr[1] .' : '. $sarr[2] .')'; } + else + { die "Error in Expression->toCVodeString(): built-in function 'if' must have three arguments!"; } + } + # fatal error if the built-in is not handled above + else + { die "Error in Expression->toCVodeString(): don't know how to handle built-in function $fcn_name!"; } + } + else + { # user-defined function or observable + # lookup function parameter: + (my $fcn_param) = $plist->lookup( $fcn_name ); + unless ($fcn_param) + { die "Error in Expression->toCVodeString: could not find function parameter!"; } + + # Is this a true function or an observable?? + if ( $fcn_param->Type eq 'Function' ) + { # Handling a true Function! + # expand argument expressions up until named entities + my @sarr = ( map {$_->toCVodeString($plist, $level+1, $expand)} @{$expr->Arglist}[1..$#{$expr->Arglist}] ); + # pass arguments pointing to the expressions array and observables array + push @sarr, 'expressions', 'observables'; + $string = $fcn_name . '(' . join( ',', @sarr ) . ')'; + } + elsif ( $fcn_param->Type eq 'Observable' ) + { + # TODO: if there are arguments, then we should warn the user that we can't evaluate a local + # observables in a CVode function!! + $string = $fcn_param->getCVodeName(); + } + else + { die "Error in Expression->toCVodeString(): don't know how to process function expression of non-function type!"; } + + } + + } + elsif ( ($type eq '**') or ($type eq '^') ) + { + # substitute the "pow" function for the exponentiation operator + my @sarr = ( map {$_->toCVodeString($plist, $level+1)} @{$expr->Arglist} ); + + if ( @sarr == 2 ) + { $string = 'pow(' . $sarr[0] . ',' . $sarr[1] . ')'; } + else + { die "Error in Expression->toCVodeString(): Exponentiation must have exactly two arguments!"; } + } + else + { + # handling some other operator (+,-,*,/) + # enclose in brackets (always. just to be safe) + my @sarr = ( map {$_->toCVodeString($plist, $level+1, $expand)} @{$expr->Arglist} ); + if ( @sarr > 1 ) + { # binary or higher order + $string = '(' . join( $type, @sarr ) . ')'; + } + else + { # unary operator + $string = '(' . $type . $sarr[0] . ')'; + } + } + + return ($string); +} + + + + +# write expression as a string suitable for +# export to a Matlab M-file. +sub toMatlabString +{ + my $expr = shift @_; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + my $expand = @_ ? shift @_ : 0; + + if ( $level > $MAX_LEVEL ) { die "Max recursion depth $MAX_LEVEL exceeded."; } + + my $string; + my $err; + + my $type = $expr->Type; + + if ( $type eq 'NUM' ) + { + $string = $expr->Arglist->[0]; + } + elsif ( $type eq 'VAR' ) + { + # lookup corresponding parameter ... + (my $param, $err) = $plist->lookup( $expr->Arglist->[0] ); + if ($param) + { # return matlab ref + $string = $param->getMatlabName(); + } + else + { # parameter not defined, assume it's a local argument and write its name + $string = $expr->Arglist->[0]; + } + } + elsif ( $type eq 'FunctionCall' ) + { + # the first argument is the function name + my $fcn_name = $expr->Arglist->[0]; + + if ( ref $fcn_name eq "Function" ) + { # anonymous function! + my $fcn = $fcn_name; + # we can't call function by name, so we have to expand the function expression with args in place + (my $local_fcn) = $fcn->evaluate_local( [@{$expr->Arglist}], $plist, $level+1 ); + unless (defined $local_fcn) { die "Error in Expression->toMatlabString(): some problem evaluating anonymous function"; } + $string = $local_fcn->Expr->toMatlabString($plist, $level+1, $expand); + } + elsif ( exists $functions{ $expr->Arglist->[0] } ) + { + # handle built-ins with 1 argument that have the same name in Matlab + if ( $fcn_name =~ /^(sin|cos|exp|log|abs|sqrt|floor|ceil)$/ ) + { + my @sarr = ( map {$_->toMatlabString($plist, $level+1, $expand)} @{$expr->Arglist}[1..$#{$expr->Arglist}] ); + $string = $fcn_name .'('. join( ',', @sarr ) .')'; + } + # handle the 'if' built-in with 3 arguments + elsif ( $fcn_name eq 'if' ) + { + # substitute the "?" operator for the if function + my @sarr = ( map {$_->toMatlabString($plist, $level+1)} @{$expr->Arglist}[1..$#{$expr->Arglist}] ); + + if ( @sarr == 3) + { # TODO: find better solution here. this version will return NaN if either return value is Inf. + $string = sprintf( "((%s~=0)*%s + (%s==0)*%s)", $sarr[0], $sarr[1], $sarr[0], $sarr[2]); + } + else + { die "Error in Expression->toMatlabString(): built-in function 'if' must have three arguments!"; } + } + # fatal error if the built-in is not handled above + else + { die "Error in Expression->toMatlabString(): don't know how to handle built-in function $fcn_name!"; } + } + else + { # this is a user-defined function or observable + # lookup function parameter: + (my $fcn_param) = $plist->lookup( $fcn_name ); + unless ($fcn_param) + { die "Error in Expression->toMatlabString: could not find function parameter!"; } + + # Is this a true function or an observable?? + if ( $fcn_param->Type eq 'Function' ) + { # Handling a true Function! + # expand argument expressions up until named entities + my @sarr = ( map {$_->toMatlabString($plist, $level+1, $expand)} @{$expr->Arglist}[1..$#{$expr->Arglist}] ); + # pass arguments pointing to the expressions array and observables array + push @sarr, 'expressions', 'observables'; + $string = $fcn_name . '(' . join( ',', @sarr ) . ')'; + } + elsif ( $fcn_param->Type eq 'Observable' ) + { + # TODO: if there are arguments, then we should warn the user that we can't evaluate a local + # observables in a CVode function!! + $string = $fcn_param->getMatlabName(); + } + else + { die "Error in Expression->toMatlabString(): don't know how to process function expression of non-function type!"; } + } + + } + else + { + # handling some other operator (+,-,*,/) + # enclose in brackets (always. just to be safe) + my @sarr = ( map {$_->toMatlabString($plist, $level+1, $expand)} @{$expr->Arglist} ); + if ( @sarr > 1 ) + { # binary or higher order + $string = '(' . join( $type, @sarr ) . ')'; + } + else + { # unary operator + $string = '(' . $type . $sarr[0] . ')'; + } + } + + return $string; +} + + +### +### +### + + +{ + my %ophash = + ( + '+' => 'plus', + '-' => 'minus', + '*' => 'times', + '/' => 'divide', + '**' => 'power', + '^' => 'power', + '&&' => 'and', + '||' => 'or', + '<' => 'lt', + '>' => 'gt', + '<=' => 'leq', + '>=' => 'geq', + '!=' => 'neq', + '==' => 'equivalent' + ); + + my %fnhash = + ( + '_pi' => 'pi', + '_e' => 'exponentiale', + 'exp' => 'exp', + 'ln' => 'ln', + 'log10' => 'log', +# 'log2' => Requires special handling (see below) + 'abs' => 'abs', +# 'rint' => Requires special handling (see below) + 'sqrt' => 'root', + 'cos' => 'cos', + 'sin' => 'sin', + 'tan' => 'tan', + 'asin' => 'arcsin', + 'acos' => 'arccos', + 'atan' => 'arctan', + 'sinh' => 'sinh', + 'cosh' => 'cosh', + 'tanh' => 'tanh', + 'asinh' => 'arcsinh', + 'acosh' => 'arccosh', + 'atanh' => 'arctanh', +# 'if' => Requires special handling (see below) + 'min' => 'min', + 'max' => 'max', + 'sum' => 'sum', + 'avg' => 'mean' + ); + + sub toMathMLString + { + my $expr = shift; + my $plist = (@_) ? shift : ''; + my $indent = (@_) ? shift : ''; + my $level = (@_) ? shift : 0; + + if ( $level > $MAX_LEVEL ) { die "Max recursion depth $MAX_LEVEL exceeded."; } + + my $string = ""; + my $indentp = $indent; + if ( $level == 0 ) + { + $string .= + $indent . "\n"; + $indentp .= " "; + } + + my $type = $expr->Type; + if ( $type eq 'NUM' ) + { + $string .= sprintf "%s %s \n", $indentp, $expr->Arglist->[0]; + } + elsif ( $type eq 'VAR' ) + { + $string .= sprintf "%s %s \n", $indentp, $expr->Arglist->[0]; + } + elsif ( $type eq 'FunctionCall' ) { + my @arglist = @{ $expr->Arglist }; + my $func_name = shift(@arglist); # Get function name + + # Built-in functions + if (isBuiltIn($func_name)){ + + # Special handling for log2(x) + if ($func_name eq 'log2'){ + $string .= $indentp . "\n"; + $string .= $indentp . " 2\n"; + $string .= $arglist[0]->toMathMLString( $plist, $indentp . " ", $level + 1 ); + $string .= $indentp . "\n"; + } + # Special handling for rint(x) + elsif ($func_name eq 'rint'){ + $string .= $indentp . "\n"; + $string .= $indentp . " \n"; + $string .= $indentp . " \n"; + $string .= $indentp . " \n"; + $string .= $indentp . " 0.5 \n"; + $string .= $arglist[0]->toMathMLString( $plist, $indentp . " ", $level + 1 ); + $string .= $indentp . " \n"; + $string .= $indentp . "\n"; + } + # Special handling for if(x,y,z) + elsif ($func_name eq 'if'){ + $string .= $indentp . "\n"; + $string .= $indentp . " \n"; + $string .= $arglist[1]->toMathMLString( $plist, $indentp . " ", $level + 1 ); + $string .= $arglist[0]->toMathMLString( $plist, $indentp . " ", $level + 1 ); + $string .= $indentp . " \n"; + $string .= $indentp . " \n"; + $string .= $arglist[2]->toMathMLString( $plist, $indentp . " ", $level + 1 ); + $string .= $indentp . " \n"; + $string .= $indentp . "\n"; + } + # All other built-ins + else{ + $string .= $indentp . "\n"; + my $indentpp = $indentp . " "; + $string .= sprintf "%s<%s/>\n", $indentpp, $fnhash{ $func_name }; #shift(@arglist); + foreach my $e (@arglist) + { + $string .= $e->toMathMLString( $plist, $indentpp, $level + 1 ); + } + $string .= $indentp . "\n"; + } + } + # User-defined functions + else{ + if (@arglist){ # There better not be any arguments + die "Expression::toMathMLString: User-defined functions should not have arguments."; + } + $string .= sprintf "%s %s \n", $indentp, $func_name; + } + } + else + { + $string .= $indentp . "\n"; + my $indentpp = $indentp . " "; + $string .= sprintf "%s<%s/>\n", $indentpp, $ophash{ $expr->Type }; + foreach my $e ( @{ $expr->Arglist } ) + { + $string .= $e->toMathMLString( $plist, $indentpp, $level + 1 ); + } + $string .= $indentp . "\n"; + } + + if ( $level == 0 ) + { + $string .= $indent . "\n"; + } + return $string; + } +} + +# Convert an array of type EXPR OP EXPR OP ... to a single Expression. +sub arrayToExpression +{ + my @earr = @_; + + # list of optypes in order of precedence + my @operators = ('\*\*|\^', '[*/]', '[+-]', '[<>]|==|!=|~=|>=|<=', '&&|\|\|'); + my $optype = shift @operators; + while ($optype) + { + my $i = 0; + # Consolidate EXPR OP EXPR into EXPR + while ($i < $#earr) + { + my $expr = $earr[$i]; + if ( $expr->Type =~ /$optype/ and !@{$expr->Arglist} ) + { + if ( $i > 0 ) + { + $expr->Arglist->[0] = $earr[ $i - 1 ]; + $expr->Arglist->[1] = $earr[ $i + 1 ]; + splice @earr, $i - 1, 3, $expr; + next; + } + else + { + # Handle leading unary op, as in -a + b + $expr->Arglist->[0] = $earr[ $i + 1 ]; + splice @earr, $i, 2, $expr; + ++$i; + next; + } + } + ++$i; + } + # Finished with current optype + $optype = shift @operators; + } + + return $earr[0]; +} + + + +# extract a number expression from a BNG string. +# NOTE: the method newNumOrVar is appropriate when +# the string ONLY contains a number or param name. This +# method, however, is suitable for cases where the string +# contains additional content. +sub getNumber +{ + my $string = shift; + + my $number = ''; + # Decimal part + if ( $$string =~ s/^([+-]?\d+)([.]?\d*)// ) + { + $number = $1; + if ($2 eq '.') + { # pad number ending in decimal point + $number .= ".0"; + } + else + { + $number .= $2; + } + } + elsif ( $$string =~ s/^([+-]?[.]\d+)// ) + { + $number = $1; + } + else + { + return ''; + } + + # Exponent part + if ( $$string =~ s/^([DEFGdefg][+-]?\d+)// ) + { + $number .= $1; + } + elsif ( $$string =~ /^[A-Za-z_]/ ) + { + # String is non a number; restore value of string + $$string = $number . $$string; + return ''; + } + + # create number expression and return + my $express = Expression->new(); + $express->Type('NUM'); + $express->Arglist( [$number] ); + return $express; +} + + + +# Returns name of VAR if expression is an existing VAR or +# creates a new VAR with name derived from $basename and +# returns name of new VAR containing expression. +sub getName +{ + my $expr = shift @_; + my $plist = shift @_; + my $basename = @_ ? shift @_ : "k"; + my $force_fcn = @_ ? shift @_ : 0; + + my $name; + if ( $expr->Type eq 'VAR' and !$force_fcn ) + { + $name = $expr->Arglist->[0]; + } + elsif ( $expr->Type eq "FunctionCall" + and @{$expr->Arglist}==1 + and ref $expr->Arglist->[0] ne "Function" ) + { # function call without arguments, no need to create a new parameter + $name = $expr->Arglist->[0]; + } + else + { + # Find unused name + my $index = 1; + while (1) + { + my ($param, $err) = $plist->lookup($basename . $index); + last unless $param; + ++$index; + } + $name = $basename . $index; + # set parameter in list (with type Function, if force) + $plist->set( $name, $expr, 0, ($force_fcn ? 'Function' : '') ); + } + + return $name; +} + + + +# Return a hash of all the variable names referenced in the current expression. +sub getVariables +{ + my $expr = shift @_; + my $plist = shift @_; + my $level = @_ ? shift @_ : 0; + my $rethash = @_ ? shift @_ : {}; + + if ($level > $MAX_LEVEL) { die "Max recursion depth $MAX_LEVEL exceeded."; } + + my $type = $expr->Type; + if ( $type eq 'NUM' ) + { + # nothing to do + } + elsif ( $type eq 'VAR' ) + { + my ($param, $err) = $plist->lookup( $expr->Arglist->[0] ); + if ($err) { die $err }; # Shouldn't be an undefined variable name here + if ( defined $param->Type ) + { # add parameter name to type hash + $rethash->{$param->Type}->{$param->Name} = $param; + } + else + { # this parameter has undefined type! + $rethash->{'UNDEF'}->{$param->Name} = $param; + } + } + elsif ( $type eq 'FunctionCall' ) + { + if ( ref $expr->Arglist->[0] eq "Function" ) + { # anonymous function + # we have to descend into the function expression to see what it may reference + $expr->Arglist->[0]->Expr->getVariables($plist, $level+1, $rethash); + } + elsif ( exists $functions{$expr->Arglist->[0]} ) + { # built-in function.. + # nothing to do + } + else + { # named function + my ($param, $err) = $plist->lookup( $expr->Arglist->[0] ); +# if (defined $param) + if (defined $param && defined $param->Type) + { # add named function to rethash + $rethash->{$param->Type}->{$param->Name} = $param; + } + } + + # handle the function arguments + foreach my $i ( 1 .. $#{$expr->Arglist} ) + { + $expr->Arglist->[$i]->getVariables($plist, $level+1, $rethash); + } + } + else + { + foreach my $e ( @{$expr->Arglist} ) + { + $e->getVariables($plist, $level + 1, $rethash); + } + } + + return $rethash; +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Function.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Function.pm new file mode 100644 index 000000000..f25e31e33 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Function.pm @@ -0,0 +1,543 @@ +package Function; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use ParamList; +use Expression; + + + +struct Function => +{ + Name => '$', + Args => '@', + Expr => 'Expression', + LocalHash => '%', +}; + + +### +### +### + + +# create a copy of this function. +# +sub clone +{ + my $fcn = shift @_; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + my $named = @_ ? shift @_ : 0; + + # if the clone doesn't have a name, it will be anonymous + my $clone_name = $named ? $fcn->Name : undef; + + my $err = ''; + (my $clone_expr, $err) = $fcn->Expr->clone( $plist, $level+1 ); + + my $clone = Function->new( Name=>$clone_name, Expr=>$clone_expr, Args=>[@{$fcn->Args}] ); + return $clone, $err; +} + + +### +### +### + +sub evaluate +{ + my $fcn = shift @_; + my $args = @_ ? shift @_ : []; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + + # create local parameterList + my $local_plist = $plist->getChildList(); + + # set local variables equal to the arguments + my $ii=1; # first arg is function name + while ( $ii < @$args ) + { + $local_plist->set( $fcn->Args->[$ii-1], $args->[$ii], 1, $args->[$ii]->Type ); + ++$ii; + } + + # evaluate function expression + return $fcn->Expr->evaluate($local_plist, $level+1); +} + + +### +### +### + + + +# return a cloned function with local elements evaluated +sub evaluate_local +{ + my $fcn = shift; + my $args = (@_) ? shift : []; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + + my ($local_fcn, $err) = $fcn->clone( $plist, $level+1 ); + + # create local parameterList + my $local_plist = $plist->getChildList(); + # set local variables equal to the arguments + my $ii=1; # first arg is function name + while ( $ii < @$args ) + { + $local_plist->set( $fcn->Args->[$ii-1], $args->[$ii], 1 ); + ++$ii; + } + + # locally evaluate function expression + my $expr = $local_fcn->Expr->evaluate_local($local_plist, $level+1); + $local_fcn->Expr($expr); + + # check if local variables are unused + my $bad_args = []; + $ii=0; + while ( $ii < @{$local_fcn->Args} ) + { + my ($dep, $err) = $expr->depends( $plist, $fcn->Args->[$ii] ); + if ($dep) + { + # do nothing + ++$ii; + } + else + { + # remove argument + splice @{$local_fcn->Args}, $ii, 1; + push @$bad_args, $ii+1; + } + } + + return $local_fcn, $bad_args; +} + + +### +### +### + + +# check for local observable dependency, return true if found +sub checkLocalDependency +{ + my $fcn = shift; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + + return $fcn->Expr->checkLocalDependency( $plist, $level+1 ); +} + + +### +### +### + + +# check function equivalence +sub equivalent +{ + my $fcn1 = shift; + my $fcn2 = shift; + my $plist = (@_) ? shift : undef; + + # make sure we have defined expressions! + return 0 unless ( defined $fcn1 and ref $fcn1 eq 'Function' ); + return 0 unless ( defined $fcn2 and ref $fcn2 eq 'Function' ); + + # check if this is the same function object! + return 0 if ( $fcn1 == $fcn2 ); + + # don't compare names!!! + + # check for same number of arguments + return 0 unless ( @{$fcn1->Args} == @{$fcn2->Args} ); + + # compare arguments + for ( my $i = 0; $i < @{$fcn1->Args}; ++$i ) + { + return 0 unless ( $fcn1->Args->[$i] eq $fcn2->Args->[$i] ); + } + + # check Expr equivalence + return 0 unless ( Expression::equivalent($fcn1->Expr, $fcn2->Expr, $plist) ); + + # no differences found, return true! + return 1; +} + + +### +### +### + + +sub readString +{ + my $fun = shift; + my $string = shift; + my $model = shift; + my $err = ''; + + my $plist = $model->ParamList; + + # Remove leading whitespace + $string =~ s/^\s*//; + + # Check if first token is an index + $string =~ s/^\s*\d+\s+//; # Can't deprecate this because indices used in NET files + + # Remove leading label, if exists + if ( $string =~ s/^\s*(\w+)\s*:\s+// ) + { + # Check label for leading number + my $label = $1; + if ($label =~ /^\d/) { return "Syntax error (label begins with a number) at '$label'"; } + } + + # Check name for leading number + my $string_left = $string; + unless ( $string_left =~ s/^([A-Za-z_]\w*)// ) + { + return "Syntax error (function name begins with a number) at '$string'"; + } + + # Next token is function Name + if ( $string =~ s/^\s*([A-Za-z0-9_]+)\s*// ) + { + my $name = $1; + $fun->Name($name); + + # Make sure function name not the same as built-in functions --Leonard + if ( Expression::isBuiltIn($name) ){ + return "Cannot use built-in function name '$name' as a user-defined function name."; + } + } + else + { + my ($name) = split( ' ', $string ); + return ("Invalid function name '$name': may contain only alphanumeric characters and underscore"); + } + + # Process arguments to function (if any) + my @Args = (); + if ( $string =~ s/^[(]\s*// ) + { + while (1) + { + if ( $string =~ s/^\s*([A-Za-z0-9_]+)\s*// ) + { + my $arg = $1; + # Define argument as an allowed local variable in $plist + if ( $plist->set( $arg, '0', 1, 'Local' ) ) + { + my $name = $fun->Name; + return ("Local argument $arg to Function $name matches previously defined variable"); + } + #printf "Added argument %s to function %s\n", $arg, $fun->Name; + push @Args, $arg; + } + elsif ( $string =~ s/^[,]\s*// ) + { + next; + } + elsif ( $string =~ s/^[)]\s*// ) + { + last; + } + else + { + my $name= $fun->Name; + return ("Unrecognized argument at $string in declaration of function $name."); + } + } + $fun->Args( [@Args] ); + } + + # Remove '=' if present + $string=~ s/[=]\s*//; + + # Read expression defining function. Function arguments are "local" variables + my $expr = Expression->new(); + $expr->setAllowForward(1); # don't complain if expression refers to undefined parameters + if ( my $err = $expr->readString( \$string, $plist ) ) { return ($err); } + if ($string) { return ("Syntax error at $string"); } + $expr->setAllowForward(0); + + $fun->Expr($expr); + + # Define parameter with name of the Function + if ( $plist->set( $fun->Name, $expr, 1, "Function", $fun ) ) + { + my $name = $fun->Name; + return ("Function name $name matches previously defined variable"); + } + + $fun->unsetArgs($plist); + + return ''; +} + + +### +### +### + + +sub toString +{ + my $fun = shift @_; + my $plist = @_ ? shift @_ : undef; + my $include_equal = (@_) ? shift : 0; + # used for aligning columns nicely + my $max_length = (@_) ? shift : 0; + + my $name = defined $fun->Name ? $fun->Name : "anon"; + my $string = $name . '(' . join(',', @{$fun->Args}) . ')'; + if ( $fun->Expr ) + { + $string .= ($include_equal) ? ' = ' : ' '; + $string .= $fun->Expr->toString($plist); + } + + if ($include_equal and $max_length) + { # align equal signs + $string =~ /=/g; + my $n_spaces = $max_length - pos $string; + if ($n_spaces > 0) + { + my $spaces = ' ' x $n_spaces; + $string =~ s/=/$spaces=/; + } + } + + return $string; +} + + +### +### +### + + +sub toCVodeString +# construct a call, declaration or definition for this function in CVode. +{ + my $fcn = shift; # this function + my $plist = (@_) ? shift : undef; # reference to ParamList + my $arghash = (@_) ? shift : {}; # reference to argument hash + + # set default mode + unless ( exists $arghash->{fcn_mode} ) + { $arghash->{fcn_mode} = 'call'; } + + # set default indent + unless ( exists $arghash->{indent} ) + { $arghash->{indent} = ''; } + + my $string = ''; + if ( $arghash->{fcn_mode} eq 'call' ) + { + # generate the function call + my @args = ( @{$fcn->Args}, 'expressions', 'observables' ); + $string = $arghash->{indent} . $fcn->Name . '(' . join(',', @args) . ')'; + } + elsif ( $arghash->{fcn_mode} eq 'declare' ) + { + # generate a declaration string + my @args = ( (map { "double $_" } @{$fcn->Args}), 'N_Vector expressions', 'N_Vector observables' ); + $string = $arghash->{indent} . "double " . $fcn->Name . " ( " . join(', ', @args) . " );\n"; + } + elsif ( $arghash->{fcn_mode} eq 'define' ) + { + # generate a definition string + my @args = ( (map { "double $_" } @{$fcn->Args}), 'N_Vector expressions', 'N_Vector observables' ); + + $string .= $arghash->{indent} . "/* user-defined function " . $fcn->Name . " */\n"; + $string .= $arghash->{indent} . "double " . $fcn->Name . " ( " . join(', ', @args) . " )\n"; + $string .= $arghash->{indent} . "{\n"; + $string .= $arghash->{indent} . " return " . $fcn->Expr->toCVodeString($plist) . ";\n"; + $string .= $arghash->{indent} . "}\n"; + } + else + { die "Error in Function->toCVodeString(): did not recognize fcn_mode argument!"; } + + return $string; +} + + + +### +### +### + + + +sub toMatlabString +# construct a call, declaration or definition for this function in CVode. +{ + my $fcn = shift @_; # this function + my $plist = @_ ? shift @_ : undef; # reference to ParamList + my $arghash = @_ ? shift @_ : {}; # reference to argument hash + + # set default mode + unless ( exists $arghash->{fcn_mode} ) + { $arghash->{fcn_mode} = 'call'; } + + # set default indent + unless ( exists $arghash->{indent} ) + { $arghash->{indent} = ''; } + + my $string = ''; + if ( $arghash->{fcn_mode} eq 'call' ) + { + # generate the function call + my @args = ( @{$fcn->Args}, 'expressions', 'observables' ); + $string = $arghash->{indent} . $fcn->Name . '(' . join(',', @args) . ')'; + } + elsif ( $arghash->{fcn_mode} eq 'declare' ) + { + # generate a declaration string + # NOTHING TO DO: Matlab does not require function declarations + $string = ''; + } + elsif ( $arghash->{fcn_mode} eq 'define' ) + { + # generate a definition string + my @args = ( @{$fcn->Args}, 'expressions', 'observables' ); + $string .= $arghash->{indent} . '% function ' . $fcn->Name . "\n"; + $string .= $arghash->{indent} . 'function [val] = ' . $fcn->Name . '(' . join(', ', @args) . ")\n" + . ' val = ' . $fcn->Expr->toMatlabString($plist) . ";\n" + . "end\n"; + } + else + { die "Error in Function->toMatlabString(): did not recognize fcn_mode argument!"; } + + return $string; +} + + + +### +### +### + + + +sub setArgs +{ + my $fun= shift; + my $plist= shift; + + foreach my $arg ( @{$fun->Args} ) + { + $plist->set( $arg, '0', 1, 'Local' ); + } + return ''; +} + + + +### +### +### + + + +sub unsetArgs +{ + my $fun = shift; + my $plist = shift; + + # Delete ParamList entries for Local arguments + foreach my $arg ( @{$fun->Args} ) + { + $plist->deleteLocal($arg); + } + return ''; +} + + + +### +### +### + + + +sub toXML +{ + my $fun = shift; + my $plist = (@_) ? shift : ''; + my $indent = (@_) ? shift : ''; + + $fun->setArgs($plist); + + my $indent2 = ' ' . $indent; + my $indent3 = ' ' . $indent2; + my $string = $indent . "Name."\""; + $string .= ">\n"; + + # Arguments + if ( @{$fun->Args} ) + { + $string.= $indent2 . "\n"; + foreach my $arg (@{$fun->Args}) + { + $string .= $indent3 . "\n"; + } + + # References + $string.= $indent2."\n"; + my $vhash= $fun->Expr->getVariables($plist); + + foreach my $type (sort keys %{$vhash}) + { + foreach my $var (sort keys %{$vhash->{$type}}) + { + #print "$type $var\n"; + $string .= $indent3 . ($vhash->{$type}->{$var})->toXMLReference('Reference', '', $plist); + } + } + $string .= $indent2 . "\n"; + + $string .= $indent2 . " "; + $string .= $fun->Expr->toXML($plist); + $string .= " \n"; + + $string .= $indent."\n"; + + $fun->unsetArgs($plist); + + return ($string); +} + + + + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/HNauty.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/HNauty.pm new file mode 100644 index 000000000..0ec8e9368 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/HNauty.pm @@ -0,0 +1,1010 @@ +#!/usr/bin/perl + +package HNauty; +require Exporter; + +our @ISA = qw(Exporter); +our @EXPORT = qw(HNauty deepCopy adj_permute get_adj_str); + +#our @EXPORT_OK= qw(deepCopy); +our $VERSION = 1.00; + +# NOTE: Many undeclared global symbols +#use strict; +########### HNauty program + +# list of subroutines: + +# adj_permute +# intersection +# is_discrete +# lex_ordered +# HNauty +# partition_meet +# partition_value +# pfixp +# refinement +# Run +# update_automorphisms + +#Run(); + +sub Run { + use Data::Dumper; + + my $le_part = []; + push @$le_part, [ 0, 1, 2, 3 ], [ 4, 5, 6, 7 ], [8], [9], [10]; + + my $debug_partition_value = 0; + if ($debug_partition_value) { + my $value = partition_value($le_part); + print "@$value\n"; + } + + my $le_adj = { + 0 => { 6 => [0], 7 => [0], 8 => [0] }, + 1 => { 9 => [0], 10 => [0], 11 => [0] }, + 2 => { 9 => [0], 10 => [0], 11 => [0] }, + 3 => { 6 => [0], 12 => [0], 14 => [0] }, + 4 => { 7 => [0], 12 => [0], 13 => [0] }, + 5 => { 8 => [0], 13 => [0], 14 => [0] }, + 6 => { 3 => [0], 0 => [0] }, + 7 => { 4 => [0], 0 => [0] }, + 8 => { 0 => [0], 5 => [0] }, + 9 => { 2 => [0], 1 => [0] }, + 10 => { 1 => [0], 2 => [0] }, + 11 => { 1 => [0], 2 => [0] }, + 12 => { 3 => [0], 4 => [0] }, + 13 => { 5 => [0], 4 => [0] }, + 14 => { 3 => [0], 5 => [0] } + }; + + my $adj_out = deepCopy($le_adj); + + # define adj_in - note that this example is not really directed + my ( $i, $j ); + $adj_in = {}; + for $i ( keys %$adj_out ) { + for $j ( keys %{ $adj_out->{$i} } ) { + @{ $adj_in->{$j}{$i} } = @{ $adj_out->{$i}{$j} }; + } + } + + my $the_partition = [ [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14 ] ]; + + my $le_perm = { + 0 => 1, + 1 => 2, + 2 => 3, + 3 => 4, + 4 => 5, + 5 => 6, + 6 => 7, + 7 => 8, + 8 => 9, + 9 => 10, + 10 => 11, + 11 => 12, + 12 => 13, + 13 => 14, + 14 => 0 + }; + + my $debug_adj_permute = 0; + if ($debug_adj_permute) { + my $new_adj = adj_permute( $le_adj, $le_perm ); + print Data::Dumper->Dump( [$new_adj] ); + } + + my $term = [ + [1], [2], [3], [4], [5], [6], [7], [8], + [9], [10], [11], [12], [13], [14], [0] + ]; + my $c_perm = [ + [0], [1], [2], [3], [4], [5], [6], [7], + [8], [9], [10], [11], [12], [13], [14] + ]; + + my $debug_get_adj_str = 0; + if ($debug_get_adj_str) { + my $adj_infor = get_adj_str( $le_adj, $term ); + print Data::Dumper->Dump( [$adj_infor] ); + } + + my $debug_lex_ordered = 0; + if ($debug_lex_ordered) { + my $new_adj = adj_permute( $le_adj, $le_perm ); + + # print Data::Dumper->Dump([$le_adj, $new_adj]); + my $le_a = get_adj_str( $le_adj, $c_perm ); + my $le_b = get_adj_str( $new_adj, $c_perm ); + my $result = lex_ordered( $le_a, $le_b ); + print "@$result\n"; + $result = lex_ordered( [ 0, 1, 2, 2 ], [ 0, 1, 2, 2, 2 ] ); + print "@$result\n"; + $result = lex_ordered( [ 2, 1, 99 ], [ 2, 1, 0 ] ); + print "@$result\n"; + $result = + lex_ordered( [ [ 1, 2, 3, 4 ], [2] ], [ [ 1, 2, 3, 4 ], [ 1, 10 ] ] ); + print "@$result\n"; + } + + my $debug_is_discrete = 0; + if ($debug_is_discrete) { + my $result = is_discrete($c_perm); + print "$result\n"; + $result = is_discrete( [ [ 0, 1 ], [2], [3] ] ); + print "$result\n"; + } + + my $debug_intersection = 0; + if ($debug_intersection) { + my $result = intersection( [ 0, 1, 2, 3, 4, 5 ], [ 5, 1, 7, 8, 9, 0 ] ); + print "@$result\n"; + print Data::Dumper->Dump( [$result] ); + } + + my $debug_partition_meet = 0; + if ($debug_partition_meet) { + my $result = partition_meet( + [ [ 0, 1, 2, 3, 4, 5, 6, 7, 8, 9 ] ], + [ + [ [5], [ 1, 2, 3, 4, 6, 7, 8 ], [ 9, 0 ] ], + [ [ 0, 1, 2, 3 ], [ 4, 5, 6 ], [ 7, 8, 9 ] ], + [ [ 9, 0, 4, 1, 3 ], [ 2, 5, 6, 7 ], [8] ] + ] + ); + print Data::Dumper->Dump( [$result] ); + } + + my $newp = [ [ 6, 11, 7, 9, 12, 14, 8, 10, 13 ], [4], [ 1, 3, 0, 2, 5 ] ]; + my $autos = []; + my $otra_perm = { + 1 => 1, + 2 => 3, + 3 => 4, + 4 => 2, + 5 => 6, + 6 => 5, + 7 => 7, + 8 => 9, + 9 => 10, + 10 => 11, + 11 => 12, + 12 => 13, + 13 => 8, + 14 => 14, + 0 => 0 + }; + my $fix; + my $orbit_reps; + my $otra_part = + [ [0], [ 10, 2, 3 ], [1] . [ 4, 5, 6 ], [7], [ 8, 9, 11, 12, 13 ], [14] ]; + + my $debug_update_automorphisms = 0; + if ($debug_update_automorphisms) { + ( $fix, $orbit_reps, $autos ) = update_automorphisms( $autos, $le_perm ); + print Data::Dumper->Dump( [ $fix, $orbit_reps, $autos ] ); + ( $fix, $orbit_reps, $autos ) = update_automorphisms( $autos, $otra_perm ); + print Data::Dumper->Dump( [ $fix, $orbit_reps, $autos ] ); + } + + my $debug_pfixp = 0; + if ($debug_pfixp) { + ( $fix, $orbit_reps, $autos ) = update_automorphisms( $autos, $otra_perm ); + print Data::Dumper->Dump( [$autos] ); + print pfixp( $c_perm, $fix ), "\n\n"; + print pfixp( $otra_part, $fix ), "\n\n"; + } + + my $some_cell = [ 0, 1, 2, 3, 4 ]; + + my $debug_update_cell = 0; + if ($debug_update_cell) { + ( $fix, $orbit_reps, $autos ) = update_automorphisms( $autos, $le_perm ); + ( $fix, $orbit_reps, $autos ) = update_automorphisms( $autos, $otra_perm ); + print Data::Dumper->Dump( [$autos] ); + my $result = update_cell( $otra_part, $some_cell, $autos ); + print @$result; + } + + my $he_out = { + 0 => { 1 => [1], 12 => [0] }, + 1 => { 0 => [1], 14 => [0] }, + 2 => { 3 => [1], 14 => [0] }, + 3 => { 2 => [1], 13 => [0] }, + 4 => { 5 => [1], 14 => [0] }, + 5 => { 4 => [1], 15 => [0] }, + 6 => { 15 => [0], 7 => [1] }, + 7 => { 17 => [0], 6 => [1] }, + 8 => { 9 => [1], 17 => [0] }, + 9 => { 8 => [1], 20 => [0] }, + 10 => { 12 => [0] }, + 11 => { 12 => [0] }, + 16 => { 17 => [0] }, + 18 => { 20 => [0] }, + 19 => { 20 => [0] } + }; + + # define he_in + $he_in = {}; + for $i ( keys %$he_out ) { + for $j ( keys %{ $he_out->{$i} } ) { + @{ $he_in->{$j}{$i} } = @{ $he_out->{$i}{$j} }; + } + } + my $he_part = [ + [ + 0, 1, 2, 3, 4, 5, 6, 7, 8, 9, 10, 11, 12, 13, 14, 15, 16, 17, 18, 19, 20 + ] + ]; + my $he_perm = { + 0 => 1, + 1 => 2, + 2 => 20, + 20 => 3, + 3 => 19, + 19 => 0, + 4 => 5, + 5 => 6, + 6 => 7, + 7 => 4, + 8 => 8, + 9 => 10, + 10 => 9, + 11 => 12, + 12 => 13, + 13 => 14, + 14 => 15, + 15 => 16, + 16 => 17, + 17 => 18, + 18 => 11 + }; + + my $debug_refinement = 0; + if ($debug_refinement) { + my $result; + $result = refinement( $adj_in, $adj_out, $the_partition, $the_partition ); + print Data::Dumper->Dump( [$result] ); + print "#############\n"; + print "#############\n"; + $result = refinement( $adj_in, $adj_out, $newp, [ [4] ] ); + print Data::Dumper->Dump( [$result] ); + print "#############\n"; + print "#############\n"; + $result = refinement( $he_out, $he_in, $he_part, $he_part ); + print Data::Dumper->Dump( [$result] ); + } + + my $debug_nauty = 1; + if ($debug_nauty) { + @$result = HNauty( $adj_in, $adj_out, $the_partition ); + my $adj_a = get_adj_str( $adj_out, @$result[0] ); + print @$adj_a, "\n\n"; + + # permute + $adj_in = adj_permute( $adj_in, $le_perm ); + $adj_out = adj_permute( $adj_out, $le_perm ); + @$result = HNauty( $adj_in, $adj_out, $the_partition ); + my $adj_b = get_adj_str( $adj_out, @$result[0] ); + print @$adj_b; + $is_equal = lex_ordered( $adj_a, $adj_b ); + if ( @$is_equal[0] eq 'eq' ) { print "\nThey are equal!\n\n"; } + + # permute + $adj_in = adj_permute( $adj_in, $otra_perm ); + $adj_out = adj_permute( $adj_out, $otra_perm ); + @$result = HNauty( $adj_in, $adj_out, $the_partition ); + my $adj_c = get_adj_str( $adj_out, @$result[0] ); + print @$adj_c; + $is_equal = lex_ordered( $adj_c, $adj_b ); + if ( @$is_equal[0] eq 'eq' ) { print "\nThey are equal!\n\n"; } + + print "\n\n\nNow Hierarchical Example!!!\n"; + + $adj_in = $he_in; + $adj_out = $he_out; + $the_partition = $he_part; + $le_perm = $he_perm; + + @$result = HNauty( $adj_in, $adj_out, $the_partition ); + $adj_a = get_adj_str( $adj_out, @$result[0] ); + print @$adj_a, "\n\n"; + + # permute + $adj_in = adj_permute( $adj_in, $le_perm ); + $adj_out = adj_permute( $adj_out, $le_perm ); + @$result = HNauty( $adj_in, $adj_out, $the_partition ); + $adj_b = get_adj_str( $adj_out, @$result[0] ); + print @$adj_b; + $is_equal = lex_ordered( $adj_a, $adj_b ); + if ( @$is_equal[0] eq 'eq' ) { print "\nThey are equal!\n\n"; } + + # permute + $adj_in = adj_permute( $adj_in, $le_perm ); + $adj_out = adj_permute( $adj_out, $le_perm ); + @$result = HNauty( $adj_in, $adj_out, $the_partition ); + $adj_c = get_adj_str( $adj_out, @$result[0] ); + print @$adj_c; + $is_equal = lex_ordered( $adj_c, $adj_b ); + if ( @$is_equal[0] eq 'eq' ) { print "\nThey are equal!\n\n"; } + + } +} + +sub update_cell { + my $node = shift; #array + my $cell = shift; #array + my $perms = shift; #array + + my $i; + +# $fixing = []; + for $i ( 0 .. $#{$perms} ) { + if ( pfixp( $node, @{ @$perms[$i] }[0] ) ) { + $cell = intersection( $cell, @{ @$perms[$i] }[1] ); + } + } + return $cell; +} + +sub pfixp { + my $partition = shift; #array + my $perm_fix = shift; #array + my ( $i, $fixed ); + + $fixed = 1; + $i = 0; + while ( $fixed and $i < scalar @$partition ) { + if ( scalar @{ @$partition[$i] } == 1 + and ( not defined( $perm_fix->{ @{ @$partition[$i] }[0] } ) ) ) + { + $fixed = 0; + } + $i++; + } + return $fixed; +} + +sub update_automorphisms { + my $autos = shift; #array + my $perm = shift; #hash + + my $un_used; #hash + my $fix = {}; #hash + my $orbit_reps = []; # array + my $something; #array + my $cycle; + my ( $element, $done, $cycle_done ); + + $un_used = deepCopy($perm); + $done = 0; + while ( not $done ) { + @$something = sort keys %$un_used; + if ( scalar @$something == 0 ) { + $done = 1; + } + else { + $element = @$something[0]; + $cycle = [$element]; + $cycle_done = 0; + while ( not $cycle_done ) { + delete( $un_used->{$element} ); + $element = $perm->{$element}; + if ( not defined( $un_used->{$element} ) ) { + $cycle_done = 1; + } + else { + push @$cycle, $element; + } + } + @$cycle = sort @$cycle; + push @$orbit_reps, @$cycle[0]; + if ( scalar @$cycle == 1 ) { + $fix->{ @$cycle[0] } = 1; + } + } + } + push @$autos, [ $fix, $orbit_reps ]; + return ( $fix, $orbit_reps, $autos ); +} + +sub partition_value { + my $part = shift; #array + my $indicator; #array + my $tmp; #hash + my $other; # array + my $i; + + $tmp = {}; + for $j (@$part) { + $tmp->{ scalar @$j } += 1; + } + $indicator = []; + @$other = sort keys %$tmp; + for $j ( 1 .. @$other[ $#{$other} ] ) { + if ( defined( $tmp->{$j} ) ) { + push @$indicator, $tmp->{$j}; + } + else { + push @$indicator, 0; + } + } + return $indicator; +} + +sub preprocess { } + +sub adj_permute { + my $adj = shift; #hash adj_out + my $perm = shift; #hash + + my $new_adj; #hash + my ( $i, $j, $new_i, $new_j ); + + $new_adj = {}; + for $i ( keys %$adj ) { + $new_i = $perm->{$i}; + $new_adj->{$new_i} = {}; + for $j ( keys %{ $adj->{$i} } ) { + $new_j = $perm->{$j}; + @{ $new_adj->{$new_i}{$new_j} } = @{ $adj->{$i}{$j} }; + } + } + return $new_adj; +} + +sub get_adj_str { + my $adj = shift; #hash (adj_out) + my $part = shift; #array or $hsah + + my $perm; #hash + my $new_adj; # array + my $adj_info; # unfortunately also an array + my ( $i, $j, $value, $e, $length ); + +# $le_adj = []; + if ( ref $part eq 'ARRAY' ) { + for $i ( 0 .. $#{$part} ) { + $perm->{ @{ @$part[$i] }[0] } = $i; + } + } + else { + $perm = $part; + } + $length = ( scalar keys %$adj ) - 1; + $new_adj = adj_permute( $adj, $perm ); + for $i ( 0 .. $length ) { + for $j ( 0 .. $length ) { + if ( defined( $new_adj->{$i}{$j} ) ) { + $value = 0; + for $e ( @{ $new_adj->{$i}{$j} } ) { + $value += 2**$e; + } + push @$adj_info, $value; + } + else { + push @$adj_info, 0; + } + } + } + return $adj_info; +} + +sub lex_ordered { + + # in fact returns appropriate counter value in this case.. + my $le_primier = shift; # array + my $le_deuxieme = shift; #array + + my $tmp; #array + my ( $i, $status, $length, $result ); + + @$tmp = sort ( scalar @$le_primier, scalar @$le_deuxieme ); + $length = @$tmp[0]; + $status = ['eq']; + $i = 0; + while ( @$status[0] eq 'eq' && $i < $length ) { + if ( ref @$le_primier[$i] eq 'ARRAY' ) { + $status = lex_ordered( @$le_primier[$i], @$le_deuxieme[$i] ); + if ( @$status[0] eq 'eq' ) { + $i++; + } + } + else { + if ( @$le_primier[$i] > @$le_deuxieme[$i] ) { + @$status[0] = 'gt'; + } + elsif ( @$le_primier[$i] < @$le_deuxieme[$i] ) { + @$status[0] = 'lt'; + } + else { + $i += 1; + } + } + } + @$status[1] = $i; + return $status; +} + +sub is_discrete { + my $partition = shift; #array + + my $discrete = 1; + my $i; + + $i = 0; + while ( $discrete and $i < scalar @$partition ) { + if ( scalar @{ @$partition[$i] } > 1 ) { + $discrete = 0; + } + $i += 1; + } + return $discrete; +} + +sub intersection { + my $le_premier = shift; #array + my $le_deuxieme = shift; #array + + my ( $union, $inter, $ele, $result ); + + $union = {}; + $inter = {}; + + for $ele ( @$le_premier, @$le_deuxieme ) { + $union->{$ele}++ && $inter->{$ele}++; + } + @$result = ( keys %$inter ); + return $result; +} + +sub partition_meet { + my $the_set = shift; #array + my $partitions = shift; #array + + my $new_part; #array + my $newer_part; #array + my $p; #array + my ( $i, $j ); + my $intersection; #array + + $new_part = deepCopy($the_set); + for $p (@$partitions) { + if ( not scalar @$p == 1 ) { + $newer_part = []; + for $i (@$new_part) { + for $j (@$p) { + $intersection = intersection( $i, $j ); + if ( scalar @$intersection > 0 ) { + push @$newer_part, []; + push @{ @$newer_part[ $#{$newer_part} ] }, @$intersection; + } + } + } + $new_part = deepCopy($newer_part); + } + } + return $new_part; +} + +sub refinement { + my $adj_in = shift; #hash + my $adj_out = shift; #hash + my $ordered_partition = shift; #array + my $thecells = shift; #array + + my $cells; #array + my $equitable_partition; #array + my $cell; #hash + my $in_degree_count; #hash + my $out_degree_count; #hash + my $count; #hash + my $parts; #array + my $new_part; #array + my $index_set; #array + + my ( $cell_count, $partition_count, $v, $u, $e, $size, $t, $n ); + + #Everything is a scalar!!!!! + + $cell_count = 0; + + # need a cleen copy of cells and equitable_partition + $cells = deepCopy($thecells); + $equitable_partition = deepCopy($ordered_partition); + while ( ( not is_discrete($equitable_partition) ) + and $cell_count < scalar @$cells ) + { + + # retrieve cell from the cells + $cell = {}; + for $v ( @{ @$cells[$cell_count] } ) { + $cell->{$v} = 1; + } + $cell_count += 1; + $partition_count = 0; + while ( $partition_count < scalar @$equitable_partition ) { + if ( scalar @{ @$equitable_partition[$partition_count] } > 1 ) { + $in_degree_count = {}; + $out_degree_count = {}; + for $v ( @{ @$equitable_partition[$partition_count] } ) { + $count = {}; + for $u ( keys %{ $adj_out->{$v} } ) { + for $e ( @{ $adj_out->{$v}{$u} } ) { + if ( defined( $cell->{$u} ) ) { + $count->{$e} += 1; + } + } + } + for $e ( keys %$count ) { + if ( not defined( $out_degree_count->{$e} ) ) { + $out_degree_count->{$e}{0} = + +{ map { $_ => 1 } + @{ @$equitable_partition[$partition_count] } }; + } + $out_degree_count->{$e}{ $count->{$e} }{$v} = 1; + if ( defined( $out_degree_count->{$e}{0}{$v} ) ) { + delete( $out_degree_count->{$e}{0}{$v} ); + } + } + + # repeat for out degrees: + $count = {}; + for $u ( keys %{ $adj_in->{$v} } ) { + for $e ( @{ $adj_in->{$v}{$u} } ) { + if ( defined( $cell->{$u} ) ) { + $count->{$e} += 1; + } + } + } + for $e ( keys %$count ) { + if ( not defined( $in_degree_count->{$e} ) ) { + $in_degree_count->{$e}{0} = + +{ map { $_ => 1 } + @{ @$equitable_partition[$partition_count] } }; + } + $in_degree_count->{$e}{ $count->{$e} }{$v} = 1; + if ( defined( $in_degree_count->{$e}{0}{$v} ) ) { + delete( $in_degree_count->{$e}{0}{$v} ); + } + } + } + + # Now we make the partitions + $parts = []; + for $e ( sort ( keys %$out_degree_count ) ) { + $new_part = []; + for $size ( sort ( keys %{ $out_degree_count->{$e} } ) ) { + if ( scalar( keys %{ $out_degree_count->{$e}{$size} } ) > 0 ) { + push @$new_part, []; + push @{ @$new_part[ $#{$new_part} ] }, + ( keys %{ $out_degree_count->{$e}{$size} } ); + } + } + if ( scalar @$new_part > 1 ) { + push @$parts, []; + push @{ @$parts[ $#{$parts} ] }, @$new_part; + } + } + + # do the same for $in_degree_count + for $e ( sort ( keys %$in_degree_count ) ) { + $new_part = []; + for $size ( sort ( keys %{ $in_degree_count->{$e} } ) ) { + if ( scalar( keys %{ $in_degree_count->{$e}{$size} } ) > 0 ) { + push @$new_part, []; + push @{ @$new_part[ $#{$new_part} ] }, + ( keys %{ $in_degree_count->{$e}{$size} } ); + } + } + if ( scalar @$new_part > 1 ) { + push @$parts, []; + push @{ @$parts[ $#{$parts} ] }, @$new_part; + } + } + + # now we update the equitable partition and cells + if ( scalar @$parts > 0 ) { + if ( scalar @$parts > 1 ) { + $new_part = + partition_meet( [ @$equitable_partition[$partition_count] ], + $parts ); + } + else { + $new_part = @$parts[0]; + } + + # find smallest 't' bit here + $size = 0; + $t = 0; + for $n ( 0 .. $#{$new_part} ) { + if ( scalar @{ @$new_part[$n] } > $size ) { + $t = $n; + $size = scalar @{ @$new_part[$n] }; + } + } + + # update cells list as appropriate + for $n ( ( $cell_count + 1 ) .. $#{$cells} ) { + if ( + @{ @$cells[$n] } == @{ @$equitable_partition[$partition_count] } ) + { + push @{ @$cells[$n] }, @{ @$new_part[$t] }; + } + } + $index_set = []; + for $n ( 0 .. $#{$new_part} ) { + if ( not $n == $t ) { + push @$cells, []; + push @{ @$cells[ $#{$cells} ] }, @{ @$new_part[$n] }; + } + } + @$equitable_partition = ( + @$equitable_partition[ 0 .. $partition_count - 1 ], + @$new_part, + @$equitable_partition[ $partition_count + + 1 .. $#{$equitable_partition} ] + ); + } + + } + $partition_count += 1; + } + } + return $equitable_partition; +} + +sub HNauty { + my $adj_in = shift; #hash + my $adj_out = shift; # hash + my $node_coloring = shift; #array + + my $ordered_partition; #array + my $current_node; #array + my $cells; #array + my $tplacement; #array + my $node_indicator; #array + my $best_node; #array + my $first_terminal_node; #array + my $automorphisms; #array + my $generators; #array of hashes + my $prune_autos; #array + my $this_partition; #array + my $newset; #array + my $new_node; #array + my $some_hash; #hash + my $some_array; #array + my $new_auto; #hash + my $perm; #hash + my $fix; #array + my $orbit_reps; #array + my ( $complete, $jump_back, $search_vertex ); #Boolean + my $new_adj; + my ( $counter, $i, $j, $t, $n, $size, $vertex, $a, $b, $ntn ); + +# do some preprocessing???? +# for input: graph should vertices labeled from 0 to number vertices. Edge types +# should also be labeled from 0 on up. adj_in is hash of hash of arrays +# the hashes are keyed by vertices and the array adj_in{v1}{v2} contains the +# edge types going from vertex from v2 INTO v1. adj_out is set up similarily. + $complete = $jump_back = 0; + $best_node = $first_terminal_node = []; + $automorphisms = []; + $counter = 0; + $ntn = 0; + $ordered_partition = deepCopy($node_coloring); + push @$current_node, + refinement( $adj_in, $adj_out, $ordered_partition, $ordered_partition ); + $node_indicator = [ [] ]; + + if ( is_discrete( @$current_node[0] ) ) { + $new_adj = get_adj_str( $adj_out, @$current_node[$counter] ); + @$best_node = + ( @$current_node[$counter], @$node_indicator[$counter], $new_adj ); + $complete = 1; + } + while ( not $complete ) { + + #main loop + if ( is_discrete( @$current_node[$counter] ) ) { +# if ( $first_terminal_node == ( @$current_node[$counter], @$node_indicator[$counter], $new_adj ) ){ + if ( $first_terminal_node == [ @$current_node[$counter], @$node_indicator[$counter], $new_adj ] ){ + @$best_node = @$first_terminal_node; + } + $counter += -1; + if ( $counter < 0 ) { + $complete = 1; + } + } + elsif ( not $jump_back ) { + + # find first nontrivial cell of smallest size + $size = scalar keys %$adj_in; + $t = 0; + for $n ( 0 .. $#{ @$current_node[$counter] } ) { + if ( 1 < scalar @{ @{ @$current_node[$counter] }[$n] } + && scalar @{ @{ @$current_node[$counter] }[$n] } < $size ) + { + $t = $n; + $size = scalar @{ @{ @$current_node[$counter] }[$n] }; + } + } + @$cells[$counter] = []; + push @{ @$cells[$counter] }, @{ @{ @$current_node[$counter] }[$t] }; + @$tplacement[$counter] = $t; + @$prune_autos[$counter] = undef; + @$current_node = @$current_node[ 0 .. $counter ]; + } + else { + @$current_node = @$current_node[ 0 .. $counter ]; + } + $search_vertex = 1; + $i = 0; + while ( ( not $complete ) && $search_vertex ) { + while ( scalar @{ @$cells[$counter] } == 0 && not $complete ) { + $counter += -1; + if ( $counter < 0 ) { + $complete = 1; + } + } + if ( ( not defined( @$prune_autos[$counter] ) ) or $complete ) { + @$prune_autos[$counter] = 0; + } + else { + if ( @$prune_autos[$counter] < scalar @$automorphisms ) { + @$cells[$counter] = update_cell( + @$current_node[$counter], + @$cells[$counter], + [ + @$automorphisms[ @$prune_autos[$counter] .. $#{$automorphisms} ] + ] + ); + @$prune_autos[$counter] = scalar $#{$automorphisms}; + } + } + if ( not scalar @{ @$cells[$counter] } == 0 ) { + @{ @$cells[$counter] } = sort @{ @$cells[$counter] }; + $vertex = @{ @$cells[$counter] }[0]; + $search_vertex = 0; + } + } + if ( not $complete ) { + shift @{ @$cells[$counter] }; + $this_partition = deepCopy( @$current_node[$counter] ); + $t = @$tplacement[$counter]; + $newset = deepCopy( @$this_partition[$t] ); + $some_hash = +{ map { $_ => 1 } @$newset }; + delete( $some_hash->{$vertex} ); + @$newset = ( keys %$some_hash ); + @$this_partition = ( + @$this_partition[ 0 .. $t - 1 ], + [$vertex], $newset, @$this_partition[ $t + 1 .. $#{$this_partition} ] + ); + $new_node = + refinement( $adj_in, $adj_out, $this_partition, [ [$vertex] ] ); + @$node_indicator[ $counter + 1 ] = partition_value($new_node); + @$node_indicator = @$node_indicator[ 0 .. $counter + 1 ]; + + # number of nodes += 1 + $jump_back = 0; + if ( not scalar @$best_node == 0 ) { + $i = lex_ordered( @$node_indicator[$counter], @$best_node[1] ); + if ( @$i[0] eq 'gt' ) { +# $counter = $i[1] - 1; + $counter = @$i[1] - 1; + $jump_back = 1; + } + } + if ( not $jump_back ) { + @$current_node[ $counter + 1 ] = deepCopy($new_node); + $counter += 1; + if ( is_discrete($new_node) ) { + $ntn++; + $new_adj = get_adj_str( $adj_out, $new_node ); + if ( scalar @$first_terminal_node == 0 ) { + @$first_terminal_node[0] = deepCopy( @$current_node[$counter] ); + @$first_terminal_node[1] = deepCopy( @$node_indicator[$counter] ); + @$first_terminal_node[2] = deepCopy($new_adj); + $best_node = deepCopy($first_terminal_node); + } + else { + $i = lex_ordered( [ @$best_node[ 1 .. 2 ] ], + [ @$node_indicator[$counter], $new_adj ] ); + if ( @$i[0] eq 'lt' ) { + $best_node = deepCopy( + [ + @$current_node[$counter], @$node_indicator[$counter], + $new_adj + ] + ); + } + else { + $i = lex_ordered( @$best_node[2], $new_adj ); + if ( @$i[0] eq 'eq' ) { + + # we have found an automorphism! + $new_auto = {}; + for $i ( 0 .. $#{ @$best_node[0] } ) { + $new_auto->{ @{ @{ @$best_node[0] }[$i] }[0] } = + @{ @{ @$current_node[$counter] }[$i] }[0]; + } + push @$generators, $new_auto; + ( $fix, $orbit_reps, $automorphisms ) = + update_automorphisms( $automorphisms, $new_auto ); + $some_array = []; + for $i ( 0 .. $#{$current_node} ) { + if ( $i < $counter and pfixp( @$current_node[$i], $fix ) ) { + push @$some_array, $i; + } + } + @$some_array = sort @$some_array; + $a = @$some_array[ $#{$some_array} ]; + $jump_back = 1; + } + } + $i = lex_ordered( @$first_terminal_node[2], $new_adj ); + if ( @$i[0] eq 'eq' ) { + + # we have found an automorphism with first term node! + $new_auto = {}; + for $i ( 0 .. $#{ @$first_terminal_node[0] } ) { + $new_auto->{ @{ @{ @$first_terminal_node[0] }[$i] }[0] } = + @{ @{ @$current_node[$counter] }[$i] }[0]; + } + push @$generators, $new_auto; + ( $fix, $orbit_reps, $automorphisms ) = + update_automorphisms( $automorphisms, $new_auto ); + $some_array = []; + for $i ( 0 .. $#{$current_node} ) { + if ( $i < $counter and pfixp( @$current_node[$i], $fix ) ) { + push @$some_array, $i; + } + } + @$some_array = sort @$some_array; + $b = @$some_array[ $#{$some_array} ]; + if ($jump_back) { + @$some_array = ( $a, $b ); + @$some_array = sort @$some_array; + $counter = @$some_array[0]; + } + else { + $counter = $b; + $jump_back = 1; + } + } + elsif ($jump_back) { + $counter = $a; + } + } + } + } + } + } + $perm = {}; + for $i ( 0 .. $#{ @$best_node[0] } ) { + $perm->{ @{ @{ @$best_node[0] }[$i] }[0] } = $i; + } + + # maybe do some post processing here? + # print "number terminal nodes: $ntn\n"; + # print "number autos: ", scalar @$generators, "\n"; + return ( $perm, $generators ); +} + +sub deepCopy { + my $this = shift; + if ( not ref $this ) { + $this; + } + elsif ( ref $this eq "ARRAY" ) { + [ map deepCopy($_), @$this ]; + } + elsif ( ref $this eq "HASH" ) { + +{ map { $_ => deepCopy( $this->{$_} ) } keys %$this }; + } + else { die "what type is $_?" } +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MacroBNG2.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MacroBNG2.pl new file mode 100755 index 000000000..5a652d687 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MacroBNG2.pl @@ -0,0 +1,27 @@ +#!/usr/bin/perl + +use strict; +use warnings; +use FindBin; +use lib $FindBin::Bin; + +use BNGOptions; +use BNGMessages qw(error warning message); +use BNGUtils; + +#Init +my $t_begin=cpu_time(0); +our $options = new BNGOptions; +$options->GetBNGOptions(); +our $messages = new BNGMessages; +message("BioNetGen version ".BNGversion()."\n"); + +#Calculation +our $model; +eval '$model = new '.$options->config->{ModelID}; +$model->ProcessModel($options->config->{bnglfile}); +message("Processing complete.\n"); + +#Duration of calculation +my $t_end=cpu_time(0); +message(sprintf "CPU TIME: total %.2f s.\n", ($t_end-$t_begin)); diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MacroBNGModel.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MacroBNGModel.pm new file mode 100644 index 000000000..8735b118e --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MacroBNGModel.pm @@ -0,0 +1,2087 @@ + # $Id: MacroBNGModel.pm,v 1.17 2006/07/27 06:43:37 faeder Exp $ +package MacroBNGModel; +##use strict; + +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; +use MoleculeTypesList; +use ParamList; +use SpeciesList; +use RxnRule; +use Observable; +use BNGUtils; +use BNGModel; + + +########################################################################################################################## +my $NO_EXEC=0; # Prevents execution of functions to allow file syntax checking +my $HAVE_PS=0; # Set to 0 for MS Windows systems with no ps command - disables reporting of + # memory usage at each iteration of network generation + +my $base_model; + +# Structure containing all BioNetGen model data +struct MacroBNGModel=>{ +}; + +{ + my ($file, $line_number, $file_dat); + my %bngdata; + + sub readFile{ + our $model= shift; + our $params= (@_) ? shift : ""; + + # Internal control parameters + my $fname=""; + my $prefix=""; + $base_model= BNGModel->new(); + + # Process optional parameters + if ($params){ + for my $param (keys %$params){ + if ($param eq "no_exec"){ + $NO_EXEC=$params->{no_exec}; + } + elsif ($param eq "file"){ + $fname=$params->{file}; + $name= $fname; + $name=~ s/[.]([^.]+)$//; + $param_prefix = $name; + &pre_macr($param_prefix); + $params{file}="macr_".$fname; + } + elsif ($param eq "prefix"){ + $prefix=$params->{prefix}; + } + else { + send_warning("Parameter $param ignored"); + } + } + } + + if ($fname eq ""){ + return("Parameter file must be specified in readFile"); + } + +print "\n#################-START BASEMODEL-#####################\n"; + if ($err=$base_model->readFile(\%params)){ + exit_error($err); + } +print "\n#################-FINISH BASEMODEL-#####################\n"; + + $file = "macr_".$param_prefix.".net"; # macr_fceri_ji3.net + $params{file}=$file; # macr_fceri_ji3.net +#++++++++++++++++++++++++++++++++++++++++++ +my $entry = 'TRASH 0'; +my $slist=$base_model->SpeciesList; +$err = $slist->readString($entry,$base_model->ParamList,$base_model->MoleculeTypesList); +##$slist->print(*STDOUT, $mtlist); +#++++++++++++++++++++++++++++++++++++++++++ + &cor_net($param_prefix); # correct *.net + print WFILErec " END COR_NET \n"; + close(WFILErec); # *.rec + $filen = "macr_".$param_prefix.".bnglisx"; #macr_fceri_ji3.bnglisx + $file= "macr_".$param_prefix.".bngl"; + rename($file,$filen); + + open (WFILEbngl, ">$file") or die "Can't open $file: $!\n"; + print WFILEbngl $simul1; + close (WFILEbngl); + $params{file}=$file; # macr_fceri_ji3.bngl +# $generate_network=0; + $base_model->UpdateNet(0); + if ($err=$base_model->readFile(\%params)){ + exit_error($err); + } + return($err); + } + + +######################### +######################### +#pre_macr-begin +sub pre_macr { +my ($param_prefix) = @_; + my ($recfile, $bnglfile, $parfile, $netfile); + my ($spec2file, $rulesfile, $obserfile, $macrfile); + my ($line, $entry, $lno, $name, $suff); + my (@rab); + my (%nm_site, %nm2_site, %skf, %dpp_site, %lis1h); + my ($file, $line_number, $file_dat); + my %bngdata; + + + $bnglfile= "<${param_prefix}.bngl"; # $bnglfile= "<${param_prefix}.bngl"; + $recfile= ">macr_${param_prefix}.rec"; # $recfile= ">macr_${param_prefix}.rec"; + $parfile= ">macr_${param_prefix}.par"; # $parfile= ">macr_${param_prefix}.par"; + + open (WFILErec, $recfile) or die "Can't open $recfile: $!\n"; + open (WFILEpar, $parfile) or die "Can't open $parfile: $!\n"; + + print WFILErec $recfile,"\n"; + +READ: + print "Reading from file $bnglfile\n"; + if (!open(FH, $bnglfile)) { + return("Couldn't read from file $bnglfile: $!"); + } + $file_dat=[]; + close(FH); + my $plist= ParamList->new; + $base_model->ParamList($plist); + my $mtlist= MoleculeTypesList->new; + $base_model->MoleculeTypesList($mtlist); + while($_= get_line()){ + if (s/^\s*begin\s*//){ + $name= $_; + $name=~ s/\s*$//; + $name=~ s/\s+/ /g; + my $block_dat; + ($block_dat ,$err)= read_block_array($name); + if ($err){ last READ;} + $bngdata{$name}=1; + if ($name eq "parameters"){ + open (WFILEpar, $parfile) or die "Can't open $parfile: $!\n"; + print WFILEpar "begin parameters\n"; + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + print WFILEpar "$entry\n"; + my @tok1ens= split(' ',$entry); + my ($ind1ex, $na1m, $va1l); + if ($tok1ens[0]=~/^\d+$/){ + $ind1ex= shift(@tok1ens); # This index will be ignored + } + if (@tok1ens){ + $na1m= shift(@tok1ens); + } else { + return("No parameter name specified"); + } + if (@tok1ens){ + $va1l= shift(@tok1ens); + } else { + return("No parameter value specified"); + } + $para1ms{$na1m} = $va1l; + if ($err=$plist->readString($entry)){ + $err=errgen($err,$lno); + last READ; + } + } + printf "Read %d parameters.\n", scalar(@{$plist->Array}); + print WFILEpar "end parameters\n"; + close(WFILEpar); + } + elsif ($name=~ /^molecule[_ ]types$/){ + my $mtlist= $base_model->MoleculeTypesList; + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + if ($err=$mtlist->readString($entry,$mtlist)){ + $err=errgen($err,$lno); + last READ; + } + } + printf "Read %d molecule types.\n", scalar(keys %{$mtlist->MolTypes}); + } + elsif ($name=~ /^seed[_ ]species$/){ + my $slist= SpeciesList->new; + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + if ($err=$slist->readString($entry,$base_model->ParamList,$base_model->MoleculeTypesList)){ + $err=errgen($err,$lno); + last READ; + } + } + printf "Read %d species.\n", scalar(@{$slist->Array}); + $base_model->SeedSpeciesList($slist); + $base_model->SpeciesList($slist); + } + elsif ($name eq "species"){ + my $slist= SpeciesList->new; + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + push(@species2,$entry); + if ($err=$slist->readString($entry,$base_model->ParamList,$base_model->MoleculeTypesList)){ + $err=errgen($err,$lno); + last READ; + } + } + printf "Read %d species.\n", scalar(@{$slist->Array}); + $base_model->SpeciesList($slist); + } + elsif ($name=~ /^reaction[_ ]rules$/){ + my $nerr=0; + my @rrules=(); + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + my $nam1e = ''; + my $str1ing = $entry; + if ($str1ing=~ s/^\s*([^:].*)[:]\s*//){ + $nam1e= $1; + print "ERROR 1002 rules (user) name=$nam1e\n"; + exit; + } + elsif ($str1ing=~ s/^\s*(\d+)\s+//){ + $nam1e=$1; + } + $str1ing=~ s/^\s*//; + push(@reac1tion,$str1ing); + my $rrs; + ($rrs,$err)= RxnRule::newRxnRule($entry, $base_model->ParamList, $base_model->MoleculeTypesList); + if ($err ne ""){ + $err=errgen($err,$lno); + printf STDERR "ERROR: $err\n"; + ++$nerr; + } else { + push @rrules, $rrs; + } + } + if ($nerr){ + $err= "Reaction rule list could not be read because of errors"; + last READ; + } + $base_model->RxnRules([@rrules]); + printf "Read %d reaction rule(s).\n", scalar(@{$base_model->RxnRules}); + } + elsif ($name eq "reactions"){ + my $rlist= RxnList->new; + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + if ($err=$rlist->readString($entry,$base_model->SpeciesList,$base_model->ParamList)){ + $err=errgen($err,$lno); + last READ; + } + } + printf "Read %d reaction(s).\n", scalar(@{$block_dat}); + $base_model->RxnList($rlist); + } + elsif ($name eq "groups"){ + if (!$base_model->Observables){ + $err=errgen("Observables must be defined before Groups",$lno); + last READ; + } + my $iobs=0; + my $maxobs= $#{$base_model->Observables}; + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + my @tokens= split(' ',$entry); + # Skip first entry if it's an index + if ($tokens[0]=~ /^\d+$/){ shift(@tokens)}; + if ($iobs>$maxobs){ $err=errgen("More groups than observables",$lno); last READ;} + my $obs= $base_model->Observables->[$iobs]; + if ($tokens[0] ne $obs->Name){ + $err=errgen("Group named $tokens[0] is not compatible with any observable",$lno); + last READ; + } + shift(@tokens); + my @array= split(',',$tokens[0]); + *weights= $obs->Weights; + @weights= (0)x@weights; + my ($w, $ind); + for $elt (@array){ + if($elt=~ s/^([^*]*)\*//){ + $w=$1; + } else { + $w=1; + } + if ($elt=~ /\D+/){ + $err=errgen("Non-integer group entry: $elt",$lno); + last READ; + } + $weights[$elt]+= $w; + } + ++$iobs; + } + printf "Read %d group(s).\n", scalar(@{$block_dat}); + } + elsif ($name eq "observables"){ + my @observables=(); + for my $line (@{$block_dat}){ + my ($entry, $lno)= @{$line}; + my $str1ing = $entry; + if ($str1ing=~ s/^\s*\d+\s+//){ + } + push(@obser1vable,$str1ing); + my $obs= Observable->new(); + if ($err=$obs->readString($entry,$base_model->MoleculeTypesList)){ + $err=errgen($err,$lno); + last READ; + } + push @observables, $obs; + } + $base_model->Observables([@observables]); + printf "Read %d observable(s).\n", scalar(@{$base_model->Observables}); + } else { + $err=errgen("Could not process block type $name"); + send_warning($err); + $err=""; + } + } elsif (/^([A-Za-z][^(]*)/){ + push(@gene1rate,$_); + } else { + eval $_; + if ($@){ $err=errgen($@); last READ;}; + } + } ##while bngl + &pre_species1(\%nm_site,\%nm2_site); + &pre_rules(\%nm_site,\%nm2_site,$param_prefix,\%skf,\%dpp_site,\%lis1h); + &pre_obs1(\%nm_site,\%nm2_site,$param_prefix,\%skf,\%dpp_site,\%lis1h); + + print WFILErec " EXIT FROM sub PRE_MACR for *.rec \n"; + print WFILErec " BEGIN COR_NET \n"; + + + $macrfile= ">macr_${param_prefix}.bngl"; # $macrfile= ">macr_${param_prefix}.bngl"; + $parfile= ") { # *.par + print WFILEmacr "$line"; # macr_*.bngl + }## while + while ($line=) { # *.spec2 + print WFILEmacr "$line"; # *.macr + }## while + while ($line=) { # *.rules + print WFILEmacr "$line"; # *.macr + }## while + while ($line=) { # *.obser + print WFILEmacr "$line"; # *.macr + }## while + + close(WFILEmacr); + close(RFILEpar); + close(RFILEspec2); + close(RFILErules); + close(RFILEobser); + + for $suff ("obser","par","spec2","spec1","rules","cdat"){ + $file= "macr_${param_prefix}.$suff"; + next unless -e $file; + unlink($file)|| die "Can't DELETE : $!)"; + } +} +#pre_macr-end + +##pre_species1-begin +sub pre_species1{ +my ($nm_site, $nm2_site) = @_; + my ($entry, $name, $key, $val, $ii, $na, $va); + my (@sit); +foreach $ii (@species2) { + $name=""; $va = ''; + if ($ii=~ s/^\s*([^:].*)[:]\s*//){ + $name= $1; + print "ERROR 1001 block species (user) name=$name\n"; + exit; + } + elsif ($ii=~ s/^\s*(\d+)\s+//){ + } + + my @tok1ens= split(' ',$ii); + $entry = $tok1ens[0]; # Grb2(SH2,SH3!1).Sos(dom!1) + while ( $entry =~ s/(?:[\(])(.*?)(?:[)])//) { # select inside ( and ) + $name = $`; # L Grb2 Sos + if ( !(exists($$nm_site{$name})) ) { + @sit = ''; + @sit= split(/\,/,$1); # l l SH2 SH3!1 + foreach (@sit) { s/[!~].*//; } + foreach (@sit) { $nm_site->{$name.":".$_}++; } # L:l 2; + while(($key,$val) = each(%$nm_site)) { + if ( $key=~/:/ && $val gt 1 ) { $nm2_site->{$key} = $val; } + } + $nm_site->{$name}= scalar(@sit); # L 2 + }##if !(exists + $entry =~ s/$name\.//; + } ##while +}##foreach + return; +} +#pre_species1-end + +#pre_rules-begin +sub pre_rules{ +my ($nm_site, $nm2_site, $param_prefix, $skf, $dpp_site, $lis1h) = @_; + my ($rulesfile, $obserfile, $spec2file); + my ($line, $endl, $entry, $lno, $name, $i, $key_d);#, $endl); + my ( @lis1, @rab); + my (%site_lig); + + # ----------RULES------------- + + $rulesfile= ">macr_${param_prefix}.rules"; + open (WFILErules, $rulesfile) or die "Can't open $rulesfile: $!\n"; + print WFILErules "begin reaction_rules\n"; + @lis1 = (); + &del_blank(\@reac1tion,\@lis1); + + &hash_skf(\@lis1,$skf,$nm2_site); + &hash_sor(\@lis1,$nm2_site,$lis1h,$dpp_site); + + &hierarch_sit($dpp_site); #----prepare hierarchy set2 of variables + + &min_set($dpp_site,$lis1h,$nm_site,$nm2_site,\%site_lig); + + &trans_rec($dpp_site,$lis1h,\@lis1,\%site_lig); + print WFILErules "end reaction_rules\n"; + close(WFILErules); # *.rules +} +#pre_rules-end + +#del_blank-begin +sub del_blank{ +my ($str, $lis1) = @_; + for ( @{$str} ) { # 1 L(r) + R(l,d) <-> L(r!1).R(l!1,d) kp1, km1 14 + $_ =~ s/\#.*//; # delete comment + s/^\s{0,}//; + if (length($_)) { + if (!($_ =~ /^\s{0,}$/)) { + s/\s{0,}$//; + s/\s{1,}/ /g; + s/\s{1}/;/g; #1;L(r);+;R(l,d);<->;L(r!1).R(l!1,d);kp1,;km1 + if ( $_ =~ /^\d.*?;/ ) { + $_ = ";".$'; + } else { #;L(r);+;R(l,d);<->;L(r!1).R(l!1,d);kp1,;km1 + $_ = ";".$_; + } + push @{$lis1}, $_; #;L(r);+;R(l,d);<->;L(r!1).R(l!1,d);kp1,;km1 + } ##if2 + } ##if1 + } ##for +} +#del_blank-end + +#hash_skf-begin +sub hash_skf{ +my ($lis1, $skf, $nm2_site) = @_; + my ($rab, $reac, $prod, $key_d, ); + my ($r1, $r2, $p1, $p2, $i); + print WFILErec " from hash_skf\n"; + for (@{$lis1}) { # loop string (rules i.e.) +$testbngl =$_; + $rab = $_; #;Rec(a);+;Lig(l,l);<->;Rec(a!1).Lig(l!1,l);kp1,;km1 + $rab =~ /<->|->/; + $reac = $`; # reactants ;Rec(a);+;Lig(l,l); + $prod = $'; # products ;Rec(a!1).Lig(l!1,l);kp1,;km1 + $r1 = ""; + $p1 = ""; + $r2 = ""; + $p2 = ""; + ($r1,$r2) = split(/;\+;/,$reac); #;Rec(a); ;Lig(l,l); + ($p1,$p2) = split(/;\+;/,$prod); #;Rec(a!1).Lig(l!1,l);kp1,;km1 + &skf0($r1,$skf,$nm2_site); #;Rec(a) + &skf0($r2,$skf,$nm2_site); #Lig(l,l); + &skf0($p1,$skf,$nm2_site); #;Rec(a!1).Lig(l!1,l);kp1,;km1 + &skf0($p2,$skf,$nm2_site); + } ##for + + $i = 1; + foreach $key_d (sort keys %{$skf}) { # sorting hash on key + print WFILErec " $i $key_d "; + foreach (@{$skf->{$key_d}}) { print WFILErec " $_ "; } + print WFILErec "\n"; + $i++; + } +} +#hash_skf-end + +#inc_elt-begin +sub inc_elt{ +my ($re,$pr) = @_; + my $jj = 0; + foreach (@{$pr}) { + if ($re eq $_) { + return($jj+1); + } else { + ++$jj; + } + } + return(0); +} +#inc_elt-end + +#inc-set-begin # There are dubl-elements !!! +sub inc_set{ # check of inclusion set @re into @pr +my ($re,$pr) = @_; # @rab=@(12) @rab2=@(134) + my (@pm, $jj, $out); + @pm = @$pr; + foreach (@{$re}) { + if ( !($jj = inc_elt($_,\@pm)) ) { + return(0); # no include + } else { + $jj--; + $out = splice(@pm,$jj,1); + } + } + return(1); # include +} +#inc-set-end + # &del_set(\@rem,\@prm,\@rem_prm); +#del-set-begin # There are dubl-elements !!! +sub del_set{ # elements of rem which not into @prm +my ($rem,$prm,$rem_prm) = @_; + my (@pm, $jj, $out); + @pm = @$prm; + @$rem_prm = (); + foreach (@{$rem}) { + if ( !($jj = inc_elt($_,\@pm)) ) { + push(@{$rem_prm},$_); # no include + } else { + $jj--; + $out = splice(@pm,$jj,1); + } + } +} +#del-set-end + +=pod +#inc-set-begin +sub inc_set{ # check of inclusion set @re into @pr +my ($re,$pr) = @_; # @rab=@(12) @rab2=@(134) + my (@rm,@pm); + my %seen = (); + my @se = () ; + @rm = @$re; @pm = @$pr; @seen{@rm} = (); + delete @seen{@pm}; + @se = keys %seen; + if (@se) { + return(0); # no include + } else { + return(1); # include + } +} +#inc-set-end +=cut +#activ_sit-begin +sub activ_sit{ +my ($typrul, $reac, $prod, $mreac) = @_; + my ($name,$r1); + while($$reac) { + $$reac =~ /[\(].*?[)]/; # select (a!1) i.e. first () (r!1) + $name = $`; # name:=R A + $r1 = $name.$&; # r1:=R(a!1) from reactant A(r!1) + $$reac = $'; # .A(r!1); delete R(a!1) from reactant + $$reac =~ s/^(?:[;+.])*//; # A(r!1); + if ( $$prod =~ /\Q$r1\E/ ) { + push(@$mreac,$r1); # R(a!1) from $reac to array A(r!1) + } else { + push(@$mreac,$r1); # R(a!1) from $reac to array A(r!1) + } + } ## while($reac) +} +#activ_sit-end + +#hierarch_sit-begin +sub hierarch_sit{ +my ($dpp_site) = @_; + my ($fl, $key, $name, $keyold, $bsite, $keyr, $iter); + my (@a, @b, @bb, @c); + my (%tab_site, %m_kv); + + $fl = 1; + $iter = 1; + while($fl) { + %m_kv = %$dpp_site; + $fl=0; + foreach $key (keys %m_kv) { # Lyn:SH2; Lyn:U; + %tab_site = (); + @bb = (); + @b = @{$m_kv{$key}}; # SH2 U SH2 U + ($name,$keyold) = split(/\:/,$key); # Lyn:SH2 + foreach (@b) { # SH2 U; SH2 U; + $tab_site{$_} = 1; # SH2->1 U->1 + } + for $bsite (@b) { # SH2 U + $keyr = $name.':'.($bsite); # Lyn:SH2 + if ( @{$m_kv{$keyr}} ) { + @a = @{$m_kv{$keyr}}; # set @a=SH2 U + foreach (@a) { + if (!$tab_site{$_}) { + $tab_site{$_} = 1; + push(@bb,$_); # SH2 U + $fl = 1; + } + } ##@a + } ##if + } ##@b + push(@b,@bb); # SH2 U + @{$m_kv{$key}}=@b; # SH2 U + delete $dpp_site->{$key}; # Lyn:SH2 Lyn:U + @c = sort sort {$a<=>$b} @b; + @{$dpp_site->{$key}} = @c; # (13456) + } #foreach $key + print WFILErec " iteration $iter dpp_site sort key of variable (n/n hierarch_sit)\n"; + foreach $key (sort keys %{$dpp_site}) { + print WFILErec " $key @{$dpp_site->{$key}}\n"; + } + $iter++; + } ##while +} +#hierarch_sit-end + +#min_set-begin +sub min_set{ #----prepare minimal set of variables +my ($dpp_site, $lis1h, $nm_site, $nm2_site, $site_lig) = @_; + my ($key, $name, $si1,, $si2, $key2, $name2, $fl, $ii, $r1, $r2); + my (@key_del, @rabm, @rab2); + my %f_obr = (); + @rabm = keys(%{$dpp_site}); + $fl = scalar(@rabm); + $ii = 0; + @key_del = (); # key of string which will delete into @m_kv1 + while ( ($key,$r1) = each(%{$dpp_site}) ) { + $ii++; + if ( $f_obr{$key} ) { next; } + $f_obr{$key} =1 ; + ($name,$si1) = split(/\:/,$key); # S:site3 A r + while ( ($key2,$r2)=each(%{$dpp_site}) ) { + if ( $f_obr{$key2} ) { next; } + ($name2,$si2) = split(/\:/,$key2); + if (($name eq $name2)&&($key ne $key2)) { + if ( ($#$r1 == $#$r2) && ($si1 eq "%" || $si2 eq "0") ) { + if (&inc_set($r1,$r2) && ($si1 eq "%")) { push(@key_del,$key); next; } + if (&inc_set($r2,$r1) && ($si2 eq "%")) { push(@key_del,$key2); next; } + } else { + if (&inc_set($r1,$r2)) { push(@key_del,$key); next; } + if (&inc_set($r2,$r1)) { push(@key_del,$key2); next; } + } + } ##if name + } ##foreach2 dpp_site + keys %$dpp_site; + if ($ii == $fl) { last; } + } ##foreach1 dpp_site + foreach (@key_del) { + delete $dpp_site->{$_}; + } + while ( ($key,$r1) = each(%$dpp_site) ) { + ($key2,$ii) = split(/\:/,$key); + @rabm = @{$dpp_site->{$key}}; + if ( ($nm_site->{$key2}) == ($#rabm+1) ) { + delete $dpp_site->{$key} ; + } + } ## while + print WFILErec " MINIMUM set of variable (n/n min_set)\n"; + foreach $key (sort keys %{$dpp_site}) { + print WFILErec " $key, @{$dpp_site->{$key}}\n"; + ($name,undef) = split(/\:/,$key); # S:site3 + @rabm = (); + @rabm = @{$dpp_site->{$key}}; # site1 site3 + foreach(@rabm) { ++$$site_lig{$name.":".$_};} + } + print WFILErec " hash site_lig. \n"; + if ( !(%$dpp_site) ) { print " REDUCTION NO\n"; exit; } + foreach $key (sort keys %{$site_lig}) { + if ( $site_lig->{$key} > 1 ) { + print WFILErec " $key, $site_lig->{$key}\n"; + } else { + delete $site_lig->{$key}; + } + } + @rabm = keys %{$site_lig}; + print WFILErec " hash lis1h. \n"; + foreach $key (sort keys %{$lis1h}) { + if ( &inc_elt($key,\@rabm) ) { + print WFILErec " $key, @{$lis1h->{$key}}\n"; + } else { + delete $lis1h->{$key}; + } + } + print WFILErec " Macro rules (n/n trans_rec)\n"; +} +#min_set-end + +#num_site-begin +sub num_site{ +my ($re, $pr, $nm2_site, $dep_sit) = @_; + my ($is, $ii, $ss, $name, $eqv); + my (@rem, @prm, @res, @aonly); + my (%seen); + $eqv = 0; + if ( $re eq $pr) { $eqv = 1;} + $re =~ /(?:[\(])(.*)(?:[)])/; # select into ( and ) Lig(l,l) from reactant + $name = $`; # Lig + $ss= $1; # l,l + @rem= split(/\,/,$ss); # l l + $pr =~ /(?:[\(])(.*)(?:[)])/; # Lig(l!1,l) + $ss = $1; # select into ( and ) Lig(l!1,l) from product + @prm= split(/\,/,$ss); # l!1 l + @res = @rem; # l l + foreach (@res) { s/[!~].*//; } # select name site l l + %seen = (); @aonly = (); + foreach $ii (@res) { + push(@aonly,$ii) unless $seen{$ii}++; # delete dubl l l => l + } + if ( $eqv ) { @$dep_sit = @aonly; $ii = "%"; return($ii); } + if ( $#res != $#aonly ) { + for ($ii=0;$ii<=$#rem;$ii++) { + ($rem[$ii],$prm[$ii]) = ($prm[$ii],$rem[$ii]); # rem=l!1 l prm=l l + } + } + foreach (@aonly) { # l + if ( defined($nm2_site->{$name.":".$_}) ) { # Lig:l + for ($ii=2;$ii<=$nm2_site->{$name.":".$_};$ii++) { + push(@rem,$_.":".$ii); # l!1 l adding r:2 => l!1 l l:2 + push(@prm,$_.":".$ii); # l l adding r:2 => l l l:2 + } + } + } + &del_set(\@rem,\@prm,\@aonly); # there are dubl !!! +## %seen = (); @seen{@rem} = (); # search elements from $rem which not into @prm +## delete @seen{@prm}; # delete from @rem keys from @prm +## @aonly = keys %seen; # only keys rem-prm = l!1 wich changed + if ( $#aonly != 0 ) { + print STDERR "ERROR 1003: aonly= $#aonly reactant=$re product=$pr \n"; + exit; + } + $ii = $aonly[0]; # l!1 + @prm = (); + push(@prm,$ii); # activnyi site l!1 + &del_set(\@rem,\@prm,\@aonly); # there are dubl +## %seen = (); # search elements from $rem which not into @prm +## @seen{@rem} = (); # creat tabl view dependence site +## delete @seen{@prm}; # delete from dependence sites one activny site +## @aonly = keys %seen; # only keys rem-prm=l l:2 + foreach (@aonly) { s/[!~].*//; } # select name site + @$dep_sit = @aonly; #l l:2 # depended sites without activ_site + $ii =~ s/[!~].*//; #l!1=>l # select name site + push(@$dep_sit,$ii); #l l:2 l # add activ_site + %seen = (); @res = (); + foreach $ii (@$dep_sit) { push(@res,$ii) unless $seen{$ii}++; } # l l:2 delete dubl + @$dep_sit = @res; # l l:2 + return($ii); # l=name of site of reaction +} +#num_site-end + +#hash_sor-begin +sub hash_sor{ +my ($lis1, $nm2_site, $lis1h, $dpp_site) = @_; + my ($rab, $name, $reac, $prod, $coef, $n_site, $uni); + my ($key_dubl, $key_d, $key_l, $ind, $r1, $p1, $i, $typrul); + my (@mreac, @mprod, @dep_sit, @rxd, @lis_sit, @rxl); + print WFILErec " for hash lis1h (n/n hash_sor)\n"; + $ind = -1; + $uni=1; + for (@{$lis1}) { # loop rules + $ind++; + $rab = $_; #;R(a!1).A(r!1);->;R(a);+;A(r);kmS #;Rec(a);+;Lig(l,l);<->;Rec(a!1).Lig(l!1,l);kp1,;km1 + $rab =~ s/^;//; #R(a!1).A(r!1);->;R(a);+;A(r);kmS #Rec(a);+;Lig(l,l);<->;Rec(a!1).Lig(l!1,l);kp1,;km1 + $rab =~ /<->|->/; # <-> or -> separation + $reac = $`; # reactants R(a!1).A(r!1); + $prod = $'; # products ;R(a);+;A(r);kp2,;km1 + $prod =~ /.*\);/; + $prod =$&; # ;R(a);+;A(r); + $coef = $'; # kms # kp2,;km1 + @dep_sit=(); + @lis_sit=(); + @mreac = (); + @mprod = (); + $r1 = ""; + $p1 = ""; + $typrul = 0; + if ($prod =~ /;\+;/) { $typrul = 1;} + &activ_sit($typrul,\$reac,\$prod,\@mreac); # 1,R(a!1).A(r!1);, ;R(a);+;A(r);, blank + for (@mreac) { + $r1 = $_; #R(a!1) A(r!1) # Rec(a) or Lig(l,l) + $_ =~ /\(/; # select ( + $name = $`; #R # name:=Rec or Lig + $prod =~ /\Q$name\E[\(].*?[)]/; #R(a) # Rec(...) + $p1 = $&; #p1=R(a) from product # p1:=Rec(a!1) or Lig(l!1,l) + $prod =~ s/\Q$p1\E//; # delete R(a) from product + push(@mprod,$p1); #R(a) # Rec(a!1) from $prod to array + $n_site = &num_site($r1,$p1,$nm2_site,\@dep_sit); # R(a!1) R(a) -> a + if ( $n_site eq "%" ) { + $n_site = "%".$uni; + $uni++; + } + @lis_sit=(); + push(@lis_sit,$ind); # hash matrix->key=number of string + @rxd = (); + @rxl = (); + $key_dubl = ""; + $key_d = $name.':'.$n_site; # R:a + if ( exists($$nm2_site{$key_d}) ) { + $key_dubl = $name.':'.$n_site.":2"; # L:l:2 + } + $key_l = $key_d; # R:a + if ( @{$dpp_site->{$key_d}} ) { + @rxd = @{$dpp_site->{$key_d}}; # a b g + } + foreach (@rxd) { # a b g + if (!&inc_elt($_,\@dep_sit)) { push(@dep_sit,$_) } + } + @{$dpp_site->{$key_d}} = @dep_sit; + if ( @{$lis1h->{$key_l}} ) { + @rxl = @{$lis1h->{$key_l}}; + } + foreach (@rxl) { + if (!&inc_elt($_,\@lis_sit)) { push(@lis_sit,$_) } + } + @{$lis1h->{$key_l}} = @lis_sit; + print WFILErec " $key_l "; # Rec:a + foreach (@lis_sit) { print WFILErec " $_ "; } # 0 n-string into rules + print WFILErec " $$lis1[$ind]\n"; # ;Rec(a);+;Lig(l,l);<->;Rec(a!1).Lig(l!1,l);kp1,km1 + if ($key_dubl) { + print WFILErec " $key_dubl "; # L:l:2 + foreach (@lis_sit) { print WFILErec " $_ "; } # 0 n-string into rules + print WFILErec " $$lis1[$ind]\n"; # ;Rec(a);+;Lig(l,l);<->;Rec(a!1).Lig(l!1,l);kp1,km1 + } + } ##for @mreac + if ($#mreac != $#mprod) { + print "ERROR: 1004 n_mreac= $#mreac : n_mprod= $#mprod \n"; + exit; + } + } ## @$lis1 for hash + + print WFILErec " sort hash dpp_site (n/n hash_sor)\n"; + $i=1; + foreach $key_d (sort keys %{$dpp_site}) { # sorting hash on key + print WFILErec " $i $key_d "; + foreach (@{$dpp_site->{$key_d}}) { print WFILErec " $_ "; } + print WFILErec "\n"; + $i++; + } +} +#hash_sor-end + +#add_skf-begin +sub add_skf{ # @list r r input +my ($skf1, $skf2, $sit1, $skf, $nm2_site) = @_; # @dub r 2 output + my ($key, $ii); + my (@rabm); + @rabm = (); + $key = $skf1.":".$skf2; # L:R + if ( defined($skf->{$key}) ) { + @rabm = @{$skf->{$key}}; + if ( !(&inc_elt($sit1,\@rabm)) ) { # r + push(@{$skf->{$key}},$sit1); # L:R r + } + } else { + push(@{$skf->{$key}},$sit1); # L:R r + } + if ( defined($nm2_site->{$skf1.":".$sit1}) ) { # L:r + for ($ii=2;$ii<=$nm2_site->{$skf1.":".$sit1};$ii++) { + push(@{$skf->{$key}},$sit1.":".$ii); # L:R r r:2 + } + } +} +#add_skf-end + +#skf0-begin +sub skf0{ #processing of links +my ($rp1, $skf, $nm2_site) = @_; #;Rec(a!1).Lig(l!1,l) + my ($p1, $skf1, $skf2, $sit1, $sit2, $lnk1, $lnk2, $lef1, $rit1, $lef2, $rit2); + my (@rabm); + + $p1 =$rp1; #;R(b~pY!2).A(s).P(s!2);k3,;k_3 + while($p1 =~ /!/) { #;R(b~pY!1!2).A(s!1).P(s!2);k3,;k_3 + $lef1 = $`; #;R(b~pY ;Rd(Y~pY + $rit1 = $'; #1!2).A(s!1).P(s!2);k3;k_3 + $rit1 =~ /[,)!]/; #1!2).A(s!1).P(s!2);k3;k_3 + $lnk1 = "!".$`; #!1 lnk1*** + if ( ($` eq "+") || ($` eq "?") ) { # (visjak + and ?) + $p1 =~ s/\Q$lnk1\E//; #;R(b~pY!2).A(s!1).P(s!2);k3,;k_3 + next; + } + $lef1 =~ /.*[,\(]/; #;R(b~pY + $skf1 = $&; #;R( ;Rd( + $sit1 = $'; #b~pY Y!1!2 + $sit1 =~ s/[~!].*//; #b Y + $skf1 =~ s/.*[\.;]//; #R( Rd( + $skf1 =~ s/\(.*//; #R Rd + $p1 =~ s/\Q$lnk1\E//; #;R(b~pY!2).A(s!1).P(s!2);k3,;k_3 + if (!($p1 =~ /\Q$lnk1\E/)) { # bob? (visjak?) + next; + } + $lef2 = $`; #;R(b~pY!2).A(s + $rit2 = $'; #).P(s!2);k3,;k_3 + $lnk2 = $lnk1; #!1 lnk2*** + $lef2 =~ /.*[,\(]/; #;R(b~pY!2).A(s + $skf2 = $&; #;R(b~pY!2).A( + $sit2 = $'; #s + $sit2 =~ s/[~!].*//; #s + $skf2 =~ s/.*[\.;]//; #A( + $skf2 =~ s/\(.*//; #A + $p1 =~ s/\Q$lnk2\E//; #;R(b~pY!2).A(s).P(s!2);k3,;k_3 + &add_skf($skf1,$skf2,$sit1,$skf,$nm2_site); # R:L l + $lef1 =""; + &add_skf($skf2,$skf1,$sit2,$skf,$nm2_site); # L:R r r:2 + $lef1 =""; + } ##while p1 +} +#skf0-end + +#cor_net-begin +sub cor_net{ +my ($param_prefix) = @_; +my ($recfile,$netfile,$rabfile,$namenet,$namerab,$linen,$rec,$linei,$line); +my ($nn,$fl,$tei1,$out,$endl,$key,$ii,$jj,$r1,$r2,$fm1,$fm2,$fs1,$fs2,$file,$suff); +my ($fli,$r1i,$r2i,$fm1i,$fm2i,$fs1i,$fs2i,$n_subtracts,$n_adds,$s1,$s2,$s3,$nk); +my ($foun,$nnn,$s1n,$s3n,$nkn,$an,$bn,$ns1,$ns2,$li1,$li2,$si1,$m1,$si2,$m2); +my ($foui,$nni,$s1i,$s3i,$nki,$ai,$bi); +my (@rabn,@rr1,@rr2,@val,@reac); +my (@rabi,@rr1i,@rr2i); +my (%ms,%ms1,%ms2,%master,%slive,%croc,%rmaster,%rslive); +my (%m_spe,%s_spe,%rea_l,%rea_r,%rrea_l,%rrea_r,%dubl); + %ts3n = (); + @species = (); + + $recfile= " ) { + if ( ($line =~ / MINIMUM set/) ) { + $fl=1; next; + } + elsif ( ($line =~ / hash site_lig./) ) { + $fl=0; last; + } + elsif ( $fl ) { # work line + $line =~ s/^\s+//; # A:a1, a1 r A:a2, a2 r + ($tei1,$rec) = split(/\:/,$line,2); # tei1=A rec=a1, a1 r + @rabn = (); + (undef,@rabn) = split(/\s+/,$rec); # rabn =a1 r (depend sites and activ site + $out = ""; + $out = $tei1.$rabn[0]."_"; #Aa1_ + foreach(@rabn) { + if(!($_ eq $rabn[0])) { $out .= $_."_"; } #Aa1_r_ + } + chop($out); #Aa1_r + push(@{$croc{$out}},@rabn); # Aa1_r = (a1 r) nabor sites + if ( exists($master{$tei1}) ) { + push(@{$slive{$tei1}},$out) ; # key=A; value=Aa2_r SLIVE + } else { + $master{$tei1} = $out ; # key=A; value=Aa1_r MASTER + } + next; # next line from dpp_site + } + else { + next; + } + } ## whileREC + close(RFILErec); #########1 + + %rmaster = reverse(%master); + %rslive = (); + while( ($key,$rec) = each(%slive) ) { + @rslive{@$rec} = ($key) ; + } + %ms1 = (); %ms2 = (); + while( ($key,$rec) = each(%rmaster) ) { + $ms1{$key}=$rec; + } + while( ($key,$rec) = each(%rslive) ) { + $ms1{$key}=$rec; + } + %ms2 = %ms1; + %ms = %ms1; + + #adaptation *.net ###########2 + + $rabfile= "macr_${param_prefix}.rab"; + $netfile= "macr_${param_prefix}.net"; + open (RFILEnet, "<", $netfile) or die "Can't open $netfile: $!\n"; + open (WFILErab, ">", $rabfile) or die "Can't open $netfile: $!\n"; + + while ( $line= ) { # search-copy "begin molecule types" + if ( $line =~ /begin molecule types/ ) { + print WFILErab "$line"; + last; + } else { + print WFILErab "$line"; + } + } ## whileNET + $ii = 0; + while ( $line= ) { # work molecule types + if ( $line =~ /end molecule types/ ) { + $ii++; + $fm1 = sprintf "%3d %s\n", $ii, "TRASH"; + print WFILErab "$fm1"; + print WFILErab "$line"; + last; + } else { + print WFILErab "$line"; $ii++; + } + } ## whileNET + + #preparation %m_spe %s_spe ###############3 + + while ( $line= ) { # search-copy "begin species" + if ( $line =~ /begin species/ ) { + print WFILErab "$line"; + last; + } else { + print WFILErab "$line"; + } + } ## whileNET + + #preparation %m_spe %s_spe ###############3 + + @species=(); $ii = 0; + while ( $line= ) { # WORK SPECIES_macr + if ( $line =~ /end species/ ) { + $ii++; + $fm1 = sprintf "%5d %s\n", $ii, "TRASH 0"; + print WFILErab "$fm1"; + print WFILErab "$line"; + last; + } else { + print WFILErab "$line"; $ii++; + chomp($line); + $line =~ s/^\s+// ; #3 Sykl_tSH2(l~Y,tSH2) Syk_tot + ($ns1,$li1,undef) = split(/\s+/,$line); #3 Sykl_tSH2(l~Y,tSH2) Syk_tot + push(@species,$li1); #Sykl_tSH2(l~Y,tSH2) + } ##if + } ## whileNET + # @species good ##############4 @rr1 @rr2 %ms1 + + while ( $line= ) { + if ( $line =~ /begin reactions/ ) { + print WFILErab "$line"; + last; + } else { + print WFILErab "$line"; + } + } ## whileNET + + @reac = (); + while ( $line= ) { + if ( $line =~ /end reactions/ ) { + $endl = $line; + last; + } else { + push(@reac,$line); # full reac + } + } ## input reactions + #################5 update reactions + $nn = -1; + foreach $linen ( @reac ) { + $nn++; + if ( $nn == 0 ) { $reac[$nn] = $linen; next; } + if ( !($linen =~ /\,/) ) { + $reac[$nn] = $linen; + }else { + @rr1 = (); @rr2 = (); @rabn = (); + $line =$linen; + $line =~ s/^\s+//; # 27 14 20 km1 + chomp($line); + ($r1,$r2) = split(/\,/,$line); #29 20 4,18 kmS or #30 5,17 11 kpS + @rr1 = split(/\s+/,$r1); #29 20 4 #30 5 + @rr2 = split(/\s+/,$r2); #18 kmS #17 11 kpS + push(@rabn,@rr1); + push(@rabn,@rr2); + if ($#rr1 == 1) { ####LEFTvariant - 30 5,17 11 kpS + ($nnn,$an,$bn,$s3n,$nkn) = @rabn; + $n_adds = 0; %dubl = (); + for ( $ii=0; $ii<$nn; $ii++ ) { + @rr1i = (); @rr2i = (); @rabi = (); + if ($n_adds == 2) { %dubl = (); last; } # out from + $linei = $reac[$ii]; # read from 11 #####RIGHT + }##else if (",") + } ## foreach NET reactions + for ( $ii=0; $ii<=$nn; $ii++ ) { # output $reac to *.rab + print WFILErab "$reac[$ii]"; + } + print WFILErab "$endl"; # end reactions + + #################6 update droup +##@obser1vable +=pod + foreach( ($key,@rabm) = %ts3n ) { # prepare update GROUPS + $egf = $species[$key-1]; # egf(r) $key=1 @rabm=9,15,25,37,45,46 + $egf =~ s/\(.*//; # egf + my $jj = ''; + foreach $ii ( @obser1vable ) { + if ( $ii =~ /;$egf$/ ) { #;Molecules;egf_tot;egf + if ( $ii =~ /Molecules;(.*?);/ ) { + @egf_tot{$1} = @rabm; # %egf_tot + last; + } + } ## if egf + } ##for $ii @obser + } ##foreach ts3n +=cut +{ +my ($an, $bn, $key, $egf, $egfr1148, $jj); + foreach( ($key,undef) = %ts3n ) { # prepare update GROUPS + my ($an,$bn) = split(".",$key); + $egf = $species[$an-1]; # egf(r) from 1 species + $egfr1148 = $species[$bn-1]; # egfr1148(...) from 5 spesies + $egf =~ s/\(.*//; # egf + $egfr1148 =~ s/\(.*//; # egfr1148 + $jj = ''; + foreach $ii ( @obser1vable ) { + if ( $ii =~ /;$egf$/ ) { #;Molecules;egf_tot;egf + if ( $ii =~ /Molecules;(.*?);/ ) { + $egf_tot{$1} = @rabm; # %egf_tot + last; + } + } ## if egf + } ##for $ii @obser + } ##foreach ts3n +} + while ( $line= ) { + if ( $line =~ /begin groups/ ) { + print WFILErab "$line"; + last; # begin groups + } else { + print WFILErab "$line"; + } + } ## whileNETbefore_group + while ( $line= ) { + if ( $line =~ /end groups/ ) { # end groups + print WFILErab "$line"; + last; + } else { + (undef,$name_group,undef) = split(' ',$line); + if ( exists($egf_tot{$name_group}) ) { # update GROUPS + @rabm =@{$egf_tot{$name_group}}; # 9,15,25,37... + foreach ( @rabm ) { # 9,15,25,37... + $line =~ s/$_,|$_//; + } + } ## exists egf_tot + print WFILErab "$line"; ##@obser1vable + } + } ## whileNETafter_group + close(RFILEnet); + close(WFILErab); +rename($netfile,$netfile."isx"); +rename($rabfile,$netfile); +} ## cor_net +#cor_net-end + +#trans_rec-begin +sub trans_rec{ #---transform micro to macro(reactions) +my ($dpp_site, $lis1h, $lis1, $site_lig) = @_; + my ($lin, $value, $val, $ind, $ino, $re_lin); + my (@li); + + $re_lin = ""; + $ino = 0; + $ind = -1; + foreach $value (@{$lis1}){ #;Lig(l!1,l!2).Lyn(U!3,SH2).Rec(a!2,b~Y!3).Rec(a!1,b~Y); + $ind++; + @li = (); + &r_mac($dpp_site,$lis1h,$value,$site_lig,$ind,\@li); # @li=;Ssit1_site2(site1);+;K(s)... + if (@li) { #$site_lig =S:site1 + foreach $val (@li) { #$val=;Ssite1_site2(site1);+;K(s);... + $ino++; + $lin = $ino.$val; #10;Ssite1_site2(site1);+;K(s);<->;Ssite1_site2(site1!1).K(s!1);k1;k_1 + $lin =~ s/;/ /g; #10 Ssite1_site2(site1) + K(s) + print WFILErec "$lin\n"; + print WFILErules "$lin\n"; + } + } else { + $ino++; + $lin = $ino.$value; #10;Ssite1_site2(site1);+;K(s);<->;Ssite1_site2(site1!1).K(s!1);k1;k_1 + $lin =~ s/;/ /g; #10 Ssite1_site2(site1) + K(s) + print WFILErec "$lin\n"; + print WFILErules "$lin\n"; + } + }##for value +} +#trans_rec-end + +#trans_obs-begin +sub trans_obs{ #---transform micro to macro(OBSERVABLES) +my ($dpp_site, $lis1h, $lis1, $skf) = @_; + my ($lin_mac,$rr,$group_type,$group_name); + my ($mol,$mol_form,$n_form,$nobj_form); + my (@re,@formula,@formulas); + + $nobj_form = 1; + foreach (@{$lis1}) { # line from observables + $lin_mac=""; + $mol_form=""; + (undef,$group_type, $group_name, @re) =split(/\;/,$_); #;Molecules;RecMon;Rec(a);Rec(a!1).Lig(l!1,l) + $lin_mac = $group_type.";".$group_name." "; #;Molecules;RecMon ;Molecules;SA OLD $lin_mac = $group_type.";+".$nobj_form."_0:".$group_name.$lin_mac; + # Validate $group_name + if (!($group_name=~/^[A-Za-z]/)){ + $_ =~ s/;/ /g; + &exit_error("Invalid group name. Must start with a letter.",$_); + } + for $rr (@re){ #Rec(a) Rec(a!1).Lig(l!1,l) Lyn(U,SH2) S.A from one string observables + if( !($rr =~ /\(/ )) { + $lin_mac .= &obs_mac0($rr, $dpp_site, $lis1h, $skf).";"; #Rec.Rec S.A => Ssite1_site2.A + } else { + $rr =~ /\(/; #Rec(a) Rec(a!1).Lig(l!1,l) Lyn(U,SH2) + keys %{$dpp_site}; # begin hash + $mol = ""; + &obs_mac($rr, $dpp_site, $lis1h, \$mol, \$mol_form, $skf); #Rec(a) Rec(a!1).Lig(l!1,l) Lyn(U,SH2) + if($mol){$lin_mac .= ";".$mol}; + } ##if + } ##$rr + if ($mol_form){ # formulas + $lin_mac .= ";"; + $lin_mac =~ s/;/ /g; + chop($mol_form); + @formulas = split(/\#/,$mol_form); + foreach (@formulas){ + $n_form = 1; + @formula = split(/\&/,$_); + foreach (@formula){ + $lin_mac .= $_."&"; # $lin_mac = $group_type.";*".$nobj_form."_".$n_form.":".$group_name.";".$_; + ++$n_form; + } ##formula + ++$nobj_form; + $lin_mac = "#".$lin_mac; + chop($lin_mac); + chop($lin_mac); + print WFILErec $lin_mac; + print WFILEobser $lin_mac; + $lin_mac = " "; + } ##formulas + print WFILErec "\n"; + print WFILEobser "\n"; + } else{ + $lin_mac =~ s/;/ /g; + print WFILErec $lin_mac; + print WFILErec "\n"; + print WFILEobser $lin_mac; + print WFILEobser "\n"; + } + } ##lis1 +} +#trans_obs-end + +#r_mac-begin +sub r_mac{ +my ($dpp_site, $lis1h, $value, $site_lig, $ind, $li) = @_; + my ($out, $val, $aft, $lig, $fl, $key, $tei1, $tei2, $rnam); + my (@re, @rabm, @rabms, @rabmn, @lir); + my (%rdep, %rlig); + + %rlig = %{$site_lig}; + %rdep = %{$dpp_site}; + $lig = 0; +mlig: + $fl = 0; + $val = $value; #R(l!+,a);+;A(r);->;R(l!+,a!1).A(r!1);kpS#;Rec(g~pY);+;Syk(tSH2);<->;Rec(g~pY!1).Syk(tSH2!1);kpS,;kmS + foreach $key (sort keys %rdep) { # A:a1, a1 r A:a2, a2 r # Syk:a_a_tSH2 Syk:l_l_tSH2 + ($tei1,undef) = split(/\:/,$key); # tei1=A + if ( !($val =~ /[;\.]\Q$tei1\E\(/) ) { + next; # no Macro ;A( and .A( + } + @rabms = (); + @rabm= sort @{$rdep{$key}}; # rabm =a1 r (depend sites and activ site + foreach ( @rabm) { push(@rabms,$tei1.":".$_); } # @rabms=A:a1 A:r + $out = ""; + while ( $val =~ /[;\.]\Q$tei1\E\(/ ) { # is ;A( or .A( + @re = (); + $tei2 = $&; #;A( + $val = $'; #r);->;R(l!+,a!1).A(r!1);kpS #;<->;Rec(g~pY!1).Syk(tSH2!1);kpS,;kmS + $out .= $`; #R(l!+,a);+ #;Rec(g~pY);+ + $' =~ /\)/; #r #tSH2 a!2,b~Y!3 + @re = split(/\,/,$`); #r #tSH2 a!2 b~Y!3 + foreach (@re) { s/[!~].*//; } #r #tSH2 a b select name site + if ( !(&inc_set(\@re,\@rabm)) ) { # @re(tSH2) site include @rabm(a tSH2)? + $out .= $tei2; # no + next; + } + $fl = 1; + chop($tei2); #;Syk + $out .= $tei2.$rabm[0]."_"; #;Rec(g~pY);+;SyktSH2_ + foreach(@rabm) { + if(!($_ eq $rabm[0])) { $out .= $_."_"; } #;SyktSH2_a !! a tSH2 + } + chop($out); #;Syka_tSH2 + $out .= '('; #;Syka_tSH2( + $val =~ /\)/; #tSH2 a!2,b~Y!3) + $out .= $`.")"; #;Syka_tSH2(tSH2) ;Reca_b(a!2,b~Y!3) + $val = $'; #;<->;Rec(g~pY!1).Syk(tSH2!1);kpS,;kmS + } ##while + foreach $aft (keys %{$lis1h}) { # Syk:tSH2 + if ( &inc_elt($aft,\@rabms) ) { # @rabms=Syk:l Syk:tSH2 + @rabmn = @{$lis1h->{$aft}}; # 0, 2, 10 - $ind string rules + if ( &inc_elt($ind,\@rabmn) ) { + delete $rdep{$key}; # Syk:l + if ( $value =~ /;\+;.*->;/ ) { #;Reca_g(g~pY);+;SyktSH2_l(tSH2);<-> + if ( ($rlig{$aft} > 0)&&($lig==0) ) { # 2 + $lig = 1; # dalee $K(s) + } else { #add #;Reca_g(g~pY);+;SyktSH2_l(tSH2);<-> + @re = split(/\:/,$aft); #Syk:tSH2 + $tei1 = $re[0].$re[1]; #SyktSH2 + @re = split(/;\+;/,$out); #;Reca_g(g~pY) !! SyktSH2_l(tSH2);< + $out = $re[0].";+;".$re[1]; #;$Reca_g(g~pY);+;SyktSH2_l(tSH2);<-> + } + --$rlig{$aft}; # 2-1=> 1 + if(!($rlig{$aft})){ $lig = 0; } # $lig=0 + } + if ( $value =~ /->;.*;\+;/ ) { #;Reca_g(g~pY);+;SyktSH2_l(tSH2);<-> + if ( ($rlig{$aft} > 0)&&($lig==0) ) { # 2 + $lig = 1; # dalee $K(s) + } else { #add #;Reca_g(g~pY);+;SyktSH2_l(tSH2);<-> + @re = split(/\:/,$aft); #Syk:tSH2 + $tei1 = $re[0].$re[1]; #SyktSH2 + @re = split(/;\+;/,$out); #;Reca_g(g~pY) !! SyktSH2_l(tSH2);< + $out = $re[0].";+;".$re[1]; #;$Reca_g(g~pY);+;SyktSH2_l(tSH2);<-> + } + --$rlig{$aft}; # 2-1=> 1 + if(!($rlig{$aft})){ $lig = 0; } # $lig=0 + } + } + } + } ##foreach %lis1h + $val = $out.$val; + } ##key %dpp_site + if (!$fl) { return(undef); } # is not ;S(site1... + push(@$li,$val); + if ($lig) { goto mlig; } +} +#r_mac-end + +#pre_obs1-begin +sub pre_obs1{ +my ($nm_site, $nm2_site, $param_prefix, $skf, $dpp_site, $lis1h) = @_; + my ($ii); + my (@lis1); + + $obserfile= ">macr_${param_prefix}.obser"; # $obserfile= ">macr_${param_prefix}.obser"; + open (WFILEobser, $obserfile) or die "Can't open $obserfile: $!\n"; + print WFILEobser "begin observables\n"; + + @lis1 = (); + &del_blank(\@obser1vable,\@lis1); #-into observ--delete blank e.t. + + print WFILErec " FULL set of observables (n/n pre_rules)\n"; + foreach (@lis1) { # print observables(tests) + print WFILErec " $_ "; + print WFILErec "\n"; + } + &trans_obs($dpp_site,$lis1h,\@lis1,$skf); #---transform micro to macro(OBSERVABLES) + print WFILEobser "end observables\n"; + $ii=1; + foreach( @gene1rate ) { + if ( $_ =~ /^generate_network/) { $gener1 = $_; } + if ( $_ =~ /^simulate_ode/ ) { $simul1 = $_; $ii--; } + } + print WFILEobser "$gener1"; + +close(WFILEobser); + + # --------- SPECIES2------------- + + $spec2file= ">macr_${param_prefix}.spec2"; # $spec2file= ">macr_${param_prefix}.spec2"; + open (WFILEspec2, $spec2file) or die "Can't open $spec2file: $!\n"; + print WFILEspec2 "begin species\n"; # *.spec2 + + @lis1 = (); + &del_blank(\@species2,\@lis1); #-into species2--delete blank e.t. + + print WFILErec " FULL set of species2 (n/n pre_rules)\n"; + foreach (@lis1) { # print species2(tests) + print WFILErec " $_ "; + print WFILErec "\n"; + } + + &hash_skf(\@lis1,$skf,$nm2_site,"species2"); + &trans_specie($dpp_site,$lis1h,\@lis1); #---transform micro to macro(SPECIES) + print WFILEspec2 "end species\n"; # *.spec2 + + close(WFILEspec2); + +} +#pre_obs1-end + +#obs_mac0-begin +sub obs_mac0{ +my ($comp, $dpp_site, $lis1h, $skf) = @_; + my ($key, $key2, $key3, $out, $value, $no_complex, $lin_mac, $ii, $jj, $ij); + my (@rabm, @rab2, @re, @scaf, @rskf, @rabms); + my ($sit2, $rnam); + # %skf S:A site2 + $lin_mac = ""; + @scaf = split(/\./,$comp); # S A from S.A + for ($ii=0; $ii<=$#scaf; $ii++) { + for ($jj=0; $jj<=$#scaf; $jj++) { + if ((!$#scaf)||($scaf[0] eq $scaf[1])) { # one scaf Syk or Rec.Rec + @rskf=(); # no sites link + } else { + $ij = $scaf[$ii].":".$scaf[$jj]; # S:A A:S A:A + if ( !(defined($$skf{$ij})) ) { next; } + @rskf = @{$skf->{$ij}}; # S:A site2 + } + @rabm=(); + @rab2=(); + $no_complex = 0; + $key = $scaf[$ii]; #S + $out = $key; #S + keys %{$dpp_site}; # begin hash + while (($key2,$value) = each (%{$dpp_site})) { #S:site4 site1 site3 site4 + ($key3,undef) = split(/\:/,$key2); # S + if ( $key eq $key3 ) { # S S + @rab2 = sort @{$value}; # site1 site3 site4 + if (!(@rabm)){ # + @rabm = @rab2 # site1 site3 site4 rabm=activnye_sites is not + }; + @rabms = (); + foreach ( @rab2) { push(@rabms,$key3.":".$_); } # @rabms=S:site1 S:site3 S:site4 + + if ( !(@rskf) ) { # site1 site2 + if (&inc_set(\@rabm,\@rab2)) { # rab2=site1 site3 site4 include rabm=? + foreach(@rab2) { # rab2=site1 site3 site4 + $out .= $_."_"; # if(!($_ eq $rnam)) { $out ...= "_".$_; } # Ssite1_site3_site4 + } + chop($out); # $out .=join("_",@rab2); #Reca_b !! + ++$no_complex; + last; + } + } + if ( &inc_set(\@rskf,\@rabm) ) { # site2 include site1 site3 site4%skf S:A site2 + if (&inc_set(\@rabm,\@rab2)) { # rab2=456 include rabm=1234 ? + foreach(@rab2) { + $out .= $_."_"; #if(!($_ eq $rnam)) { $out .= "_".$_; } #;SyktSH2_a + } + chop($out); # $out .=join("_",@rab2); #Reca_b !! + ++$no_complex; + last; + } + } else { + @rabm = (); + } ##if site2 + } ##if $key eq $key3 + } ##while + if ($no_complex) { # there is no_complex R@rab2 + $lin_mac .= $out; #Reca_b Ssite1_site3_site4 OLD R1_2(1,0). + } else { # it is complex R.K + if ($#scaf) { + if ($lin_mac) { + $lin_mac .= ".".$key; #Ssite1_site3_site4.A OLD R1_2(1,0). + } else { + $lin_mac .= $key; #Ssite1_site3_site4 OLD R1_2(1,0). + } + } else{ + $lin_mac .= $key; #Lyn OLD R1_2(1,0). + } + } ##else + if ( $scaf[0] eq $scaf[1] ) { + return($lin_mac.".".$lin_mac); # Rec.Rec + } + } ## for jj OLD foreach @scaf + } ## for ii OLD foreach @scaf + return($lin_mac); +} +#obs_mac0-end + +#obs_mac-begin +sub obs_mac{ +my ($comp, $dpp_site, $lis1h, $mol, $mol_form, $skf) = @_; + my ($key, $key2, $key3, $out, $zout, $value, $jj, $ii,$nrabm,$rscaf,$i1); + my ($no_form, $lform, $hform, $zform, $mac, $sit,$no_dep); + my (@rabm, @irabm, @rab2, @re, @scaf, @rabms, @pere, @obed); + my ($sit2, $rnam); + my (%dep_del); #Molecules RecLig Lig(l1!1,l2).Rec(a1!1,b~y,g~Y) + @scaf = split(/\./,$comp); #Lig(l1!1,l2).Rec(a1!1,b~y,g~Y) + foreach (@scaf) { $rscaf = $_; #Lig(l1!1,l2) + if (!($_ =~ /\(/)) { $$mol .= &obs_mac0($_, $dpp_site, $lis1h, $skf)."."; next; } + @rabm=(); + @rab2=(); + keys %{$dpp_site}; # begin hash + ($key,$mac) = split(/\(/,$_); #Lig l1!1,l2); Rec a!1,b~Y,g~Y) + $mac =~ /\)/; #l1!1,l2); a!1,b~Y,g~Y) + $sit = $`; #l1!1,l2; a!1,b~Y,g~Y + @re = split(/\,/,$`); #l1!1 l2; a!1 b~Y g~Y + $jj=0; + @rabm = @re; #l1!1 l2; a!1 b~Y g~Y + foreach(@rabm) { $_ =~ s/[~!].*//;} #l1 l2; a b g + $out = $key; #Lig; Rec + $no_dep = 1; #Lig is not into dep; Rec is dep + $no_form = 0; @pere = (); + while (($key2,$value) = each (%{$dpp_site})) { #Rec:b a b + ($key3,undef) = split(/\:/,$key2); # Rec + if ($key eq $key3) { # Lig Rec else while; Rec Rec + @rab2 = sort @{$value}; # a b + $no_dep = 0; # Rec is into dep + @rabms = (); + + foreach ( @rab2) { push(@rabms,$key3.":".$_); } # @rabms=Rec:a Rec:b + if (&inc_set(\@rabm,\@rab2)) { # rab2=a b include @rabm a b g + foreach(@rab2) { + $out .= $_."_"; # if(!($_ eq $rnam)) { $out ...= "_".$_; } #;SyktSH2_a + } + chop($out); # Reca_b + ++$no_form; # it is not formala + last; # out from dpp_site + } else { + if (@pere) { &spere(\@pere,\@obed,\@rab2); } else {@pere = @rab2; @obed=@rab2;} + } + } ## if key eq key3 + } ##while dpp_site + if ($no_dep) { # Lig(l1!1,l2) is not dep + $out .= '('; # Lig( + $out .= $sit; # Lig(l1!1,l2 + $out .= ').'; # Lig(l1!1,l2). + $$mol .= $out; # Lig(l1!1,l2). + } else { # Rec there is dep + if ($no_form) { # there is no_form R@rab2 + $out .= '('; + foreach(@re){ $out .= $_.','; } # Rec(a!1, + chop($out); + $out .= ').'; # Rec(a!1). + $$mol .= $out; # + } else { $hform = ''; $zform = ''; $lform = ''; $nrabm = @rabm; # it is formulae + for ($ii=0;$ii<$nrabm;$ii++){$irabm[$ii]=0;} $ii =0; $i1=0; %dep_del =(); + while(!($i1)) { if ($ii > 2*$nrabm) { print WFILErec "INVALID GROUP OBSERVABLES $rscaf sites=@rabm"; last; } + &h_dep($dpp_site, \%dep_del, \@rabm, \@rab2, $out); #@rab2= a b ---prepare @rab2 + $out .=join("_",@rab2)."("; # Reca_b(; Reca_g( + foreach(@rab2){ # a b; a g + if ($jj = &inc_elt($_,\@rabm)) { # rabm = a b g; rabm = a b g + $irabm[$jj-1] = 1; # irabm = 1 1 0; irabm = 2 1 1 + $out .= $re[$jj-1].','; # Reca_b(a!1,b~Y,; Reca_g(a!1,g~Y, + } else { + $out .= "*,"; # Reca_b(*, + } + } + chop($out); # Reca_b(a!1,b~Y Reca_g(a!1,g~Y + $out .= ")"; # Reca_b(a!1,b~Y) Reca_g(a!1,g~Y) + if ($$mol) {$hform .= $$mol.$out."&"; # Lig(l1!1,l2).Reca_b(a!1,b~Y)& Reca_g(a!1,g~Y) + } else {$hform .= $out."&";} # Reca_b(a!1,b~Y)& Reca_g(a!1,g~Y) + $i1=1; for (@irabm) { $i1*=$_; } + $out = $key; # Rec + if ( $ii > 0 ) { + $zout = $out; # Rec + $zout .=join("_",@rab2)."("; # Reca_g( znamenatel' + foreach(@pere){ # a; + if ($jj = &inc_elt($_,\@rabm)) { # rabm = a b g; rabm = a b g + $zout .= $re[$jj-1].","; # Reca_b(a!1,; Reca_g(a!1,g~Y, + } + }##foreach + chop($zout); # Reca_g or Reca_b(a!1) + if (@pere) {$zout .= ")"; } + if ($$mol) {$zform .= $$mol.$zout."&"; # Lig(l1!1,l2).Reca_b(a!1,b~Y)& Reca_g(a!1,g~Y) + } else {$zform .= $zout."&";} # Reca_g(a!1)& + } ## $ii > 0 + $ii++; + } ##while rabm (activ sites) + chop($hform); chop($zform); + $lform .="[".$hform."]/[".$zform."]."; + $$mol = ""; + } ##else no_form + } ##if no_dep + } ## foreach @scaf + if ($lform) { $$mol_form .= $lform."#"; } + if ($$mol) { chop($$mol); } + return; +} +#obs_mac-end + +#trans_specie-begin +sub trans_specie{ #---transform micro to macro(SPECIES) +my ($dpp_site, $lis1h, $lis1) = @_; + my ($key, $skey, $rr, $key_dep, $key_obs, $value, $lin_mac, $key_d, $rak, $ind); + my ($stt, $sit, $is_dep, $sit2, $rnam); + my (@re, @ra, @ram, @rabms); + my (%spp, %rah); + + foreach (@{$lis1}) { # line from species ONE RR-MOLECULES + %rah=(); + %spp=(); + @ra=(); + @ram=(); + $is_dep = 0; + $stt = $_; #;Syk(tSH2,l~Y,a~Y);Syk_tot ;K(s);K_tot + (undef,@re) =split(/\;/,$stt); #Syk(tSH2,l~Y,a~Y) Syk_tot #OLD Rr(1,0,1,0) 386 or Recstart + $rr=$re[0]; #Syk(tSH2,l~Y,a~Y) S(site1,site2~Y,site3~Y,site4~Y) OLD Rr(1,0,1,0)=> $rr + if( !($rr =~ /\(/ )) { # search ( + $stt =~ s/;/ /g; ## not ( ; to blank + print WFILErec "$stt\n"; + print WFILEspec2 "$stt\n"; ### S S_tot + next; + } else { # it is ( + $rr =~ /\(/; #Syk(tSH2,l~Y,a~Y) S(site1,site2~Y,site3~Y,site4~Y) OLD 1,0,1,0) + $key_obs = $`; #Syk S OLD Rr + $sit = $'; #tSH2,l~Y,a~Y) + foreach $key_dep ( keys %{$dpp_site}) { #Rec:b + $skey=""; + $value = $dpp_site->{$key_dep}; #a b site1 site3 site4 + ($key_d,undef) = split(/\:/,$key_dep); #Rec:b S:site4 S=>$key_d OLD R=>$key_d + if ( $key_obs eq $key_d) { #Syk Rec S S + @ra = split(/\,/,$sit); #tSH2,l~Y,a~Y) site1,site2~Y,site3~Y,site4~Y) OLD @(1 0 1 0)) + chop($ra[$#ra]); #tSH2 l~Y a~Y site1 site2~Y site3~Y site4~Y OLD @(1 0 1 0) + @ram = @ra; #@ram=tSH2 l~Y a~Y site1 site2~Y site3~Y site4~Y OLD @(1 0 1 0) + foreach (@ra) { s/[!~].*//; } #@ra=tSH2 l a site1 site2 site3 site4 + $rak = ""; + @rabms = (); + foreach ( @{$value}) { push(@rabms,$key_d.":".$_); } # @rabms=Syk:a Syk:tSH2 + $skey = ''; # old=>$skey = $rnam; + foreach(sort @{$value}) { + $skey .=$_."_"; # if(!($_ eq $rnam)) { $skey .=$_."_"; } # a tSH2 + } + foreach (sort @{$value}){ # $skey .= $_."_"; # key =a_tSH2_ site1_site3_site4_ OLD 1_1_0_ + $ind = &inc_elt($_,\@ra)-1; + $rak .= $ram[$ind].','; # rak =tSH2,a~Y, site1,site3,site4, OLD 1,1,0, + } + $skey = $key_obs.$skey; # skey=Syka_tSH2 Ssite1_site3_site4_ OLD 1_1_0_Rr + chop($rak); # rak =tSH2,a~Y site1,site3~Y,site4~Y OLD 1,1,0 + chop($skey); # skey=Syka_tSH2 Ssite1_site3_site4 + $rah{$skey} = $rak; # %rah{Syka_tSH2}=tSH2,a~Y Syk(Ssite1_site3_site4 site1,site3~Y,site4~Y) OLD (1_1_0_Rr 1,1,0) + if ($re[1] =~ /^\D/){ # Syk_tot S_tot or 386 + $spp{$skey} += $para1ms{$re[1]}; # summa start_species + } else { + $spp{$skey} +=$re[1]; # summa start_species + } + $is_dep = 1; + #Syk = Syk K(s) K_tot + } ##if + } ##key_dep + if ( $is_dep ) { + foreach $key ( keys %spp ){ # key=Syka_tSH2 Ssite1_site3_site4 OLD 1_1_0_Rr + $lin_mac = $key; # Syka_tSH2 S OLD Rr + $lin_mac .= '('; # Syka_tSH2( Ssite1_site3_site4( OLD Rr1_3_4( + $lin_mac .= $rah{$key}.');'; # Syka_tSH2(tSH2,a~Y); Ssite1_site3_site4(site1,site3~Y,site4~Y) OLD Rr1_3_4(1,1,0); + $lin_mac .= $spp{$key}; # Syka_tSH2(tSH2,a~Y);summa + $lin_mac =~ s/;/ /g; # ; to blank + print WFILErec $lin_mac; # Rr1_3_4(1,1,0) Rec_start + print WFILErec "\n"; + print WFILEspec2 $lin_mac; # Rr1_3_4(1,1,0) Rec_start + print WFILEspec2 "\n"; + } ##key + } else { # it is not into dep + $stt =~ s/;/ /g; # Lig(l,l) L_tot + print WFILErec "$stt\n"; + print WFILEspec2 "$stt\n"; ### Lig(l,l) L_tot S S_tot + next; + } + } #else it is ( + $is_dep = 0; + } #lis1 +} +#trans_specie-end + +#get_line-begin +sub get_line{ + my $line=""; + while($line= shift(@$file_dat)){ + ++$line_number; + chomp($line); + $line=~ s/\#.*$//; # remove comments + next unless $line=~/\S+/; # skip blank lines + while ($line=~ s/\\\s*$//){ + ++$line_number; + my $nline= shift(@$file_dat); + chomp($nline); + $nline=~ s/\#.*$//; # remove comments + $line.= $nline; + next unless (!@$file_dat); + } + last; + } + return($line); +} +#get_line-end + +#read_block_array-begin +sub read_block_array{ + my $name= shift; + my @array=(); + + my $got_end=0; + while($_=get_line()){ + # Look for end of block or errors + if (s/^\s*end\s+//){ + my $ename= $_; + $ename=~ s/\s*$//; + $ename=~ s/\s+/ /g; + if ($ename ne $name){ + return([],errgen("end $ename does not match begin $name")); + } else { + $got_end=1; + #print "end at $line_number\n"; + last; + } + } + elsif (/^\s*begin\s*/){ + return([],errgen("begin block before end of previous block $name")); + } + # Add declarations from current line + push @array, [($_, $line_number)]; + #print "$_ $line_number\n"; + } + + if (!$got_end){ + return([],errgen("begin $name has no matching end $name")); + } + + return([@array]); +} +#read_block_array-end + +#errgen-begin +sub errgen{ + my $err= shift; + my $lno= (@_) ? shift : $line_number; + $err=~ s/[*]/\*/g; + my $reterr= sprintf "%s\n at line $lno of file $file", $err; + return($reterr); +} +#errgen-end + +#version-begin (substituted) +sub version{ +return $base_model->version(); +} +#version-end (substituted) + +#L_AiAn_BiBn-begin +sub L_AiAn_BiBn{ # (\%croc,\%ms,\@rabn,\@rabi,\@reac,\$n_adds,\%dubl); +my ($croc,$ms,$rabn,$rabi,$reac,$n_adds,$dubl) = @_; +my ($nnn,$nni,$s3n,$s3i,$an,$bn,$ai,$bi,$nkn,$nki,$ln); +my (@rabm); + ($nnn,$an,$bn,$s3n,$nkn) = @$rabn; + ($nni,$ai,$bi,$s3i,$nki) = @$rabi; + $tnnn = $nnn; + $tnni = $nni; +if ( $nkn eq $nki ) { + if ( $bi==$bn && !(exists($$dubl{$bi})) && cros($croc,$ms,$ai,$an) ) { + &add_ts3n($an, $bn); # add s3n into @$ts3n{$bn} + $ln = $an.",".$bn." ".$s3n.",".$bn." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$rabn[3] = $s3n.",".$bn; + $$n_adds++; $$dubl{$bi} = 1; + } + if ( $bi==$an && !(exists($$dubl{$bi})) && cros($croc,$ms,$ai,$bn) ) { + &add_ts3n($an, $bn); # add s3n into @$ts3n{$bn} + $ln = $an.",".$bn." ".$s3n.",".$an." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$rabn[3] = $s3n.",".$an; + $$n_adds++; $$dubl{$bi} = 1; + } + if ( $ai==$an && !(exists($$dubl{$ai})) && cros($croc,$ms,$bi,$bn) ) { + &add_ts3n($an, $bn); # add s3n into @$ts3n{$bn} + $ln = $an.",".$bn." ".$s3n.",".$an." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$rabn[3] = $s3n.",".$an; + $$n_adds++; $$dubl{$ai} = 1; + } + if ( $ai==$bn && !(exists($$dubl{$ai})) && cros($croc,$ms,$bi,$an) ) { + &add_ts3n($an, $bn); # add s3n into @$ts3n{$bn} + push(@ts3n,$s3n); + $ln = $an.",".$bn." ".$s3n.",".$bn." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$rabn[3] = $s3n.",".$bn; + $$n_adds++; $$dubl{$ai} = 1; + } +} ##if nkn +} +#L_AiAn_BiBn-end + +#cros-begin +sub cros{ # cros(\%croc,\%ms,$ai,$an) +my ($croc,$ms,$ai,$an) = @_; +my ($li1,$li2,$na1,$na2,$teil1,$teil2,$ii,$jj,$tei1out,$tei2out); +my (@rr1,@rr1out,@sit1,@rr2,@rr2out,@sit2,@rr2mac,@am,@bm,@aonly,@par1,@par2); +my (%rr1mac,%rr2mac,%seen); + +STEP1: + @par1 = (); @par2 = (); + + @rr1 = (); %rr1mac = (); + $li1 = $species[$ai-1]; #Sykl_tSH2(l~Y,tSH2) + @rr1 = split(/\./,$li1); # NABOR [Lig Sykl_tSH2(l~Y,tSH2)] micro and macro belkov species1 + foreach (@rr1) { + $_ =~ /\(/; # NABOR [Sykl_tSH2 Reca_b] macro-name into @rr1mac + if ( exists($$ms{$`}) ) { $rr1mac{$_} = $`; } #Syka_tSH2(a~Y,tSH2)] Syka_tSH2 + } + + @rr2 = (); %rr2mac = (); + $li2 = $species[$an-1]; #Syka_tSH2(a~Y,tSH2) + @rr2 = split(/\./,$li2); # NABOR [Lig Sykl_tSH2(l~Y,tSH2)] micro and macro belkov species2 + foreach (@rr2) { + $_ =~ /\(/; # NABOR [Syka_tSH2 Reca_g] macro-name into @rr2mac + if ( exists($$ms{$`}) ) { $rr2mac{$_} = $`; } #Sykl_tSH2(l~Y,tSH2)] Sykl_tSH2 + } + + while ( ($teil1,$na1) = each(%rr1mac) ) { # pary (Q1 Q2) (R1 R2)... + while ( ($teil2,$na2) = each(%rr2mac) ) { + if ( $na1 ne $na2 && $$ms{$na1} eq $$ms{$na2} ) { + push(@par1,$teil1); push(@par2,$teil2); + } + } + } +STEP2x3: +# if ( !(defined(@par1)) ) { + if ( !(@par1) ) { + return(0); # It's not odnorodny + } else { # It's odnorodny + for ( $jj=0; $jj<=$#par1; $jj++) { # pary macro-name (Q1 Q2) (R1 R2)... + $teil1 = $par1[$jj]; $teil2 = $par2[$jj]; # pary macro-name (Q1 Q2) (R1 R2)... + @rr1out = (); @rr2out = (); + $na1 = $rr1mac{$teil1}; # Syka_tSH2 + $na2 = $rr2mac{$teil2}; # Sykl_tSH2 + @am = @{$$croc{$na1}}; # a b + @bm = @{$$croc{$na2}}; # a g + &del_set(\@am,\@bm,\@aonly); +## %seen = (); # search elements from $am which not into @bm +## @seen{@am} = (); # creat tabl view dependence sites +## delete @seen{@bm}; # +## @aonly = keys %seen; # only keys (am - bm) = neobshie sites(ab - ag => b) + delsites(\@rr1,$teil1,\@aonly,\@rr1out,\$tei1out); + $tei1out =~ s/$na1//; + + @am = @{$$croc{$na1}}; + @bm = @{$$croc{$na2}}; + &del_set(\@bm,\@am,\@aonly); +## %seen = (); # search elements from $bm which not into @am +## @seen{@bm} = (); # creat tabl view dependence sites +## delete @seen{@am}; # +## @aonly = keys %seen; # only keys (bm - am) = neobshie sites(ag - ab => g) + delsites(\@rr2,$teil2,\@aonly,\@rr2out,\$tei2out); + $tei2out =~ s/$na2//; + if ( $tei1out eq $tei2out ) { + print WFILErec "Hom_spes: reac=$tnni,$tnnn spes=$ai,$an $teil1 <=> $teil2\n"; + return(1); + } # It's odnorodny + } ##for $jj pary + return(0); + } ##if step2 +} +#cros-end + +#delsites-begin +sub delsites{ # delsites(\@rr1,$teil1,\@aonly,\@rr1out,\tei1out); +my ($rr1,$teil1,$aonly,$rr1out,$tei1out) = @_; #nabor_belkov Reca_b(a,b~Y) b +my ($ii,$jj,$me,$tei,$sit,$ind0,$ind1,$ind2,$ou1); +my (@met,@rr1sor,@si,@sisor,@keyrr1s); +my (%rr1s); + + @$rr1out = (); push(@$rr1out,@$rr1); + for ($ii=0; $ii<=$#$aonly; $ii++) { # b-site + @met = (); + $sit = $$aonly[$ii]; # g + $tei = $teil1; #Reca_g(g~pY!3,a!1,t~..) or Reca_g(a!1,g~pY!3,t~..) + $tei =~ /\($sit|\,$sit/; # (g or ,g + $ind0 = $`; #Reca_g(a!1 or Reca_g + $ind1 = $&; # (g or ,g + $ind2 = $'; # ~pY!3,t~..) or ~Y,.. or ,t~.. or !3,t~. or !3) + $ind2 =~ /\,|\)/; #$`= ~pY!3 or ~Y or'' or !3 or !3 + #$'= t~..) or t~..) or t~..) or'' + if ( "(".$sit eq $ind1 ) { + $tei = $ind0."(".$'; + if ( $`) { + (undef,@met) = split(/!/,$`); #~pY 3 metki 3 i t.d. + } #~pY 3 metki 3 i t.d. + } else { + if ( $`) { + (undef,@met) = split(/!/,$`); + } + if ( $') { $tei = $ind0.",".$'; } else { $tei = $ind0.")"; } + } + $jj = 0; + while ( $$rr1out[$jj] ne $teil1) { $jj++; } # found teil1 + $$rr1out[$jj] = $tei; # + $teil1 = $tei; # + + while ( $#met >= 0 ) { # psevdo_recurs + $me = pop(@met); # 4 + for ($jj=0; $jj<=$#$rr1out; $jj++) { + $tei = $$rr1out[$jj]; #Lig(l!1,l!4) + if ( $tei =~ /!$me/ ) { # found !4 + selectmet(\@met,$tei,$me); # + $$rr1out[$jj] = undef; + last; ## jj + } ##if + } ## for $jj + } ## while @met + } ##for $ii b-sites + + for ($jj=0; $jj<=$#$rr1out; $jj++) { + $ind0 = $$rr1out[$jj]; + $ind0 =~ s/!.+?[\,\)]/#,/g; # !x12!5, or !x12!5)=> #, + $rr1s{$ind0} = $jj; + } + @keyrr1s = sort (keys %rr1s); # SORTING keys %rr1s= Syka_tSH2(a~Y,tSH2#, + foreach $jj (@keyrr1s) { + push(@rr1sor,$$rr1out[$rr1s{$jj}]); # SORTING belkov + } + @$rr1out = (); $ou1 = ''; + foreach $jj (@rr1sor) { + if ( $jj) { #Syka_tSH2(a~Y,tSH2!3) + ($ind0,$ind1) = split(/\(/,$jj); #Syka_tSH2 a~Y,tSH2!3) + chop($ind1); # a~Y,tSH2!3 + @si = split(/,/,$ind1); # a~Y tSH2!3 + @sisor = sort @si; # SORTING sites + $ind2 = $ind0."(".join(",",@sisor).")"; #Syka_tSH2(a~Y,tSH2!3) + $ou1 .= $ind2."."; #Reca_g(a!1,g~pY!3).Sykl_tSH2(l~Y,tSH2!3) + push(@$rr1out, $ind2 ); + } ##if jj + } ## foreach jj + chop($ou1); + $jj = 0; + while ( $ou1 =~ /!/ ) { + $jj++; + $ou1 =~ /!.+?[\,\)\!]/; #$&= !xx.., or !xx..) or !xx..! + $ind2 = $&; + chop($ind2); + $ou1 =~ s/(?:$ind2)/#$jj/g; + } + $$tei1out = $ou1; +} +#delsites-end + +#add_ts3n-begin +sub add_ts3n{ # add_s3n($an,$bn); +my ($an, $bn) = @_; # add an.bn into %ts3n + if ( !(exists($ts3n{"$an.$bn"})) ) { + $ts3n{"$an.$bn"} = 1; + } +} +#add_ts3n-end + +#R_AiAn_BiBn-begin +sub R_AiAn_BiBn{ #(\%croc,\%ms,\@rabn,\@rabi,\@reac,\$n_subtracts,\%dubl); +my ($croc,$ms,$rabn,$rabi,$reac,$n_adds,$dubl) = @_; +my ($nnn,$nni,$s1n,$s1i,$an,$bn,$ai,$bi,$nkn,$nki,$ln); + ($nnn,$s1n,$an,$bn,$nkn) = @$rabn; + ($nni,$s1i,$ai,$bi,$nki) = @$rabi; + $tnnn = $nnn; + $tnni = $nni; +if ( $nkn eq $nki ) { + if ( $bi==$bn && !(exists($$dubl{$bi})) && cros($croc,$ms,$ai,$an) ) { + $ln = $s1n." ".$an." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$n_adds++; $$dubl{$bi} = 1; + } + if ( $bi==$an && !(exists($$dubl{$bi})) && cros($croc,$ms,$ai,$bn) ) { + $ln = $s1n." ".$bn." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$n_adds++; $$dubl{$bi} = 1; + } + if ( $ai==$an && !(exists($$dubl{$ai})) && cros($croc,$ms,$bi,$bn) ) { + $ln = $s1n." ".$bn." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$n_adds++; $$dubl{$ai} = 1; + } + if ( $ai==$bn && !(exists($$dubl{$ai})) && cros($croc,$ms,$bi,$an) ) { + $ln = $s1n." ".$an." ".$nkn; + $$reac[$nnn-1] = sprintf "%5d %s\n", $nnn, $ln; + $$n_adds++; $$dubl{$ai} = 1; + } +} ##if nkn +} +#R_AiAn_BiBn-end + +#selectmet-begin +sub selectmet { # selectmet(\@met,$tei,$me); +my ($met,$tei,$me) = @_; +my ($te,$te1,$ii,$ch1,$ch2); +my (@rr,@mm); + @rr = split(/,/,$tei); #Reca_g(a!1 g~pY!3) + ($ch1,$ch2) = split(/!/,$rr[0]); #Reca_g(a 1 or ..(...3) + if ($ch2) { + if ( $ch2 =~ /\)$/ ) { chop($ch2); } + if ( $ch2 ne $me) { push( @{$met}, $ch2); } + $ch1 =~ s/\(.//; #Reca_g + $ch1 .= "("; #Reca_g( + } + $te1 = $ch1; #Reca_g(a..) or Reca_g( + + for ($ii=1; $ii<=$#rr; $ii++) { + $te = $rr[$ii]; #g~pY!3) or g~py!2 + ($ch1,$ch2) = split(/!/,$te); #g~pY 3) or g~py 2 + if ($ch2) { + $ch2 =~ s/\)$//; # 3 + if ( $ch2 ne $me) { push( @{$met}, $ch2); } + } + } ##for $ii +} +#selectmet-end + +#h_dep-begin +sub h_dep{ # @rabm = a b g $out=Rec +my ($dpp_site, $dep_del, $rabm, $rab2, $out) = @_; # @rab2 - output + my ($n_in, $key2, $key, $key_mi, $value, $jj); + my (@ind_var, @act_sites); + + $key_mi = ""; # @rabm = a b g; a b g + @$rab2 = (); # %dep_v=(); + + while (($key,$value) = each (%{$dpp_site})) { # Rec:b a b; Rec:g a g + if ( !($$dep_del{"0".$key}) ) { + ($key2,undef)= split(/\:/,$key); # Rec + if ($out eq $key2) { # Rec Rec + @ind_var = @{$value}; # a b; a g + $n_in = 0; + $jj = 0; + foreach (@{$rabm}){ # a b g + if (&inc_elt($$rabm[$jj],\@ind_var)) { # a,b,g a b; a,b,g a g + ++$n_in; # 2; 1 + } + ++$jj; + }##for # nige minimizaciy argymentov + if ($n_in) { # @{$dep_v{$key_mi}} = @ind_var; # (Krist p197 and + if (@$rab2) { if ( $#{$rab2} > $#ind_var) {@$rab2 = @ind_var; $key_mi = $key; } + } else { @$rab2 = @ind_var; $key_mi = $key; } # a b; a g + } + } ##if out eq key2 + } ##ifdep_del + } ##while dpp_site + $$dep_del{"0".$key_mi}=1; + +return; +} +#h_dep-end + +######################### +######################### + +} + +1; +########################################################################################################################## diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Map.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Map.pm new file mode 100644 index 000000000..259db0e3f --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Map.pm @@ -0,0 +1,371 @@ +package Map; + +# pragmas +#use strict; +#use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use BNGUtils; +use SpeciesGraph; + + + +# A Map object manages forward and reverse mappings from a source SpeciesGraph +# into a target SpeciesGraph. The mapping is maintained as a hash map with +# source 'pointer' keys and target 'pointer' values. +# Pointer format: +# molecule pointer = "m" : where m is index of the molecule in the +# SpeciesGraph's Molecule array +# component pointer = "m.c" : where c is the index of the component in the +# Molecule's Component array. +struct Map => { + Source => 'SpeciesGraph', + Target => 'SpeciesGraph', + MapF => '%', # Forward mapping of Source onto Target + MapR => '%', # Reverse mapping of Target onto Source +}; + + +sub toString +# Map->toString() +# generates a string representation of Map. +# there is bijection from Maps to MapStrings. +# +# NOTE: this is for maps in the "mol.comp" style, not "patt.mol.comp" +{ + my $map = shift; + + my $string = ''; + my $molecules = $map->Source->Molecules; + + foreach my $im (0..$#{$molecules} ) + { + my $im2 = $map->MapF->{$im}; + $string .= sprintf " %d->%d(", $im+1, $im2+1; + next if ( $im2 < 0 ); + foreach my $ic ( 0..$#{$molecules->[$im]->Components} ) + { + my ($im2, $ic2) = split( '\.', $map->MapF->{"$im.$ic"} ); + $string .= sprintf " %d->%d", $ic+1, $ic2+1; + } + $string .= ')'; + } + return $string; +} + + + +### +### +### + + + +sub mapF +# p2 = Map->mapF(p1) +# returns the image of a pointer under map. +# +# p2 = Map->mapF(p1, offset) +# returns the image of a pointer under map, accounting for offset +# due to embedding of pattern within a species. +{ + my $map = shift; + my $p1 = shift; + my $offset = (@_) ? shift : 0; + + my $p2 = $map->MapF->{$p1}; + if ($offset) + { + my ($im2, $ic2) = split('\.', $p2); + $im2 += $offset; +# if ($ic2 ne '') + if (defined $ic2) + { $p2 = "$im2.$ic2"; } + else + { $p2 = "$im2"; } + } + + return $p2; +} + + + +### +### +### + + + +sub get_induced_permutation +# (autoP, err) = autoR->get_induced_permutation(map) +# +# autoR: R -> R +# map: R -> P +# permP: P -> P +# +# NOTE: this is a replacement for mapAuto. +# the new version is simplified, and creates a new Map object to contain +# autoP, rather than overwriting autoR. +# +# permP o map == map o autoR +# permP = map o autoR o map^-1 +# let R be the reactant objects (molecules and components) +# and P be the product objects. +# +# ... More details ... +# given maps: +# +# autoR: R -> R (automorphism of R) +# map: R* -> P (partial mapping of R into P) +# +# where R* is the subset of R for which map is defined +# (members of R which are deleted in a rxn will not be in R*), +# and P* is the image of map(R*), +# +# then find a permuation of P, permP: P -> P, such that for all r in R* +# +# permP o map == map o autoR ( "o" is the composition operator ) +# +# +# R ----autoR--> R' +# | | +# map map +# | | +# v v +# P ----candP---> P' +# +# permP is a candidate automorphism of P. +{ + my $autoR = shift; + my $map = shift; + + if ($autoR->Source != $autoR->Target) + { return undef, "Map::get_induced_permutation() called from a non-self map"; } + + if ($autoR->Source != $map->Source) + { return undef, "Map::get_induced_permuation(): autoR and map have different source patterns"; } + + # create map object to hold P-permutation + my $permP = new Map; + my $mapF = {}; + $permP->Source( $map->Target ); + $permP->Target( $map->Target ); + $permP->MapF( $mapF ); + + # loop over nodes in P + foreach my $Pnode ( keys %{$map->MapR} ) + { + # get the inverse of P under the rule map + my $inv_Pnode = $map->MapR->{$Pnode}; + if ( $inv_Pnode < 0 ) + { # Pnode is created by rule (not in the image of R) + # use identity mapping + $mapF->{$Pnode} = $Pnode; + } + else + { # Pnode is in the image of R + # calculate: map o autoR o map^-1 (Pnode) + $mapF->{$Pnode} = $map->MapF->{ $autoR->MapF->{$inv_Pnode} }; + } + } + + return $permP, ''; +} + + + + +## Transform self-map according to map given as argument +## --Jim +## +## NOTE: This routine is deprecated, use "get_induced_permutation" instead. + +#sub mapAuto +## err = autoR->mapAuto(map) +## +## autoR: R -> R +## map: R* -> P +## +## note: candP is constructed on top of autoR +#{ +# my $autoR = shift; +# my $map = shift; +# +# if ($autoR->Source != $autoR->Target) +# { return "mapAuto called on non-self map"; } +# +# if ($autoR->Source != $map->Source) +# { return "mapAuto: Argument map not compatible with autoR" ; } + +# # Change map Source and Target +# $autoR->Source($map->Target); +# $autoR->Target($map->Target); + +# # Set up identity map +# # (this handles molecules in Target that are not in the Source) +# my $candP = {}; +# my $molecules = $map->Target->Molecules; +# foreach my $im ( 0..$#{$molecules} ) +# { +# $candP->{$im} = "$im"; +# foreach my $ic ( 0..$#{$molecules->[$im]->Components} ) +# { $candP->{"$im.$ic"} = "$im.$ic"; } +# } +# +# # Transform self-map +# foreach my $src_element ( keys %{$autoR->MapF} ) +# { +# my $perm_src_element = $autoR->MapF->{$src_element}; +# my $targ_element = $map->MapF->{$src_element}; +# my $perm_targ_element = $map->MapF->{$perm_src_element}; +# next if ( $targ_element < 0 ); +# $candP->{$targ_element} = $perm_targ_element; +# } + +# # Replace MapF (NOTE: MapR is not changed! This is because it should not be +# # used by self-map, which is generated by calling subGraphIsomorphism)) +# $autoR->MapF( $candP ); +# return ''; +#} + + +### +### +### + + +# transfer Labels and Attributes on source graph to the target graph +sub transferLabels +{ + my $map = shift; + + my $source = $map->Source; + my $target = $map->Target; + + # transfer speciesGraph label and attributes + $target->Label( $source->Label ) if (defined $source->Label); + $target->MatchOnce( $source->MatchOnce ) if (defined $source->MatchOnce); + $target->Fixed( $source->Fixed ) if (defined $source->Fixed); + + # loop over molecules + for ( my $imol = 0; $imol < @{$source->Molecules}; ++$imol ) + { + my $mol = $source->Molecules->[$imol]; + # transfer molecule label + if (defined $mol->Label) + { + my $imol_targ = $map->MapF->{$imol}; + $target->Molecules->[$imol_targ]->Label( $mol->Label ); + } + + # loop over components + for ( my $icomp = 0; $icomp < @{$mol->Components}; ++$icomp ) + { + my $comp = $mol->Components->[$icomp]; + # transfer component label + if (defined $comp->Label) + { + my ($imol_targ, $icomp_targ) = split /\./, $map->MapF->{"$imol.$icomp"}; + $target->Molecules->[$imol_targ]->Components->[$icomp_targ]->Label( $comp->Label ); + } + } + } +} + + + +### +### +### + + +sub copy +{ + my $map = shift; + + my $map_copy = Map::new(); + $map_copy->Source( $map->Source ); + $map_copy->Target( $map->Target ); + %{ $map_copy->MapF } = %{ $map->MapF }; + %{ $map_copy->MapR } = %{ $map->MapR }; + + return $map_copy; +} + + +### +### +### + + +sub copy_map_and_target +{ + my $map = shift; + + my $target_copy = $map->Target->copy(); + + my $map_copy = Map::new(); + $map_copy->Source( $map->Source ); + $map_copy->Target( $target_copy ); + %{ $map_copy->MapF } = %{ $map->MapF }; + %{ $map_copy->MapR } = %{ $map->MapR }; + + return $map_copy; +} + + +### +### +### + + +sub copy_map_and_source +{ + my $map = shift; + + my $source_copy = $map->Source->copy(); + + my $map_copy = Map::new(); + $map_copy->Source( $source_copy ); + $map_copy->Target( $map->Target ); + %{ $map_copy->MapF } = %{ $map->MapF }; + %{ $map_copy->MapR } = %{ $map->MapR }; + + return $map_copy; +} + + +### +### +### + + +sub copy_map_source_and_target +{ + my $map = shift; + + my $target_copy = $map->Target->copy(); + my $source_copy = $map->Source->copy(); + + my $map_copy = Map::new(); + $map_copy->Source( $source_copy ); + $map_copy->Target( $target_copy ); + %{ $map_copy->MapF } = %{ $map->MapF }; + %{ $map_copy->MapR } = %{ $map->MapR }; + + return $map_copy; +} + + +### +### +### + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ModelWrapper.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ModelWrapper.pm new file mode 100644 index 000000000..c2609b74f --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ModelWrapper.pm @@ -0,0 +1,148 @@ +package ModelWrapper; + +use strict; +use warnings; + +# BNG Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; +use File::Spec; + +# Perl Modules +use BNGUtils; +use BNGModel; + + + + +# A class that wraps a model and implements user friendly +# actions for console users +struct ModelWrapper => +{ + Name => '$', + Model => 'BNGModel', + Defaults => '%', +}; + + +### +### +### + + +# load model spec from file +sub load +{ + my $modelwrapper = shift @_; + my $file = @_ ? shift @_ : undef; + + if ( defined $modelwrapper->Model ) + { + printf "MODEL.load(FILE): model %s is already defined.\n", $modelwrapper->Name; + return 0; + } + + unless ( $file ) + { + printf "MODEL.load(FILE): file argument is empty.\n"; + return 0; + } + + unless ( -e $file ) + { + print "MODEL.load(FILE): file %s cannot be found.\n", $file; + return 0; + } + + unless ( -r $file ) + { + print "MODEL.load(FILE): file %s is not readable.\n", $file; + return 0; + } + + # create BNGModel object + $modelwrapper->Model = BNGModel->new(); + # make local copy of params + my $local_params = { %{$modelwrapper->Defaults} }; + # add filename to params + $local_params->{file} = $file; + + # read and process Model file + my $err = $modelwrapper->Model->readFile( $local_params ); + if ($err) + { + print "MODEL.load(FILE): some problem parsing model file $file.\n"; + print "errmsg: $err\n"; + return 0; + } + + return 1; +} + +### +### +### + + +# clear model spec +sub clear +{ + my $modelwrapper = shift @_; + + %{$modelwrapper->Model} = (); + undef %{$modelwrapper->Model}; + $modelwrapper->Model(undef); + + return 1; +} + + +### +### +### + + +# get/set model state +sub state +{ + my $modelwrapper = shift @_; + + my $model = $modelwrapper->Model; + unless ( defined $model ) + { + printf "MODEL.load(FILE): model %s is not defined.\n", $modelwrapper->Name; + return 0; + } + + if (@_) + { + # set state + my $state = shift @_; + + unless ( @$state == $model->SpeciesList->getNumSpecies() ) + { + print "MODEL.state(STATE): length of STATE vector does not equal the number of species.\n"; + return 0; + } + + my $state_copy = [ @$state ]; + $model->Concentrations( $state_copy ); + return 1; + } + else + { + # get state + my $state_copy = []; + if ( @{$model->Concentrations} ) + { + @$state_copy = @{$model->Concentrations}; + } + else + { + @$state_copy = grep {$_->Concentration} @{$model->SpeciesList->Array}; + } + return 1, $state_copy; + } +} + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Molecule.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Molecule.pm new file mode 100644 index 000000000..4ef1238e6 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Molecule.pm @@ -0,0 +1,665 @@ +# $Id: Molecule.pm,v 1.9 2007/07/06 04:48:21 faeder Exp $ + +package Molecule; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use Component; +use BNGUtils; + +# constants +use constant { TRUE => 1, + FALSE => 0 + }; + + + +struct Molecule => +{ + Name => '$', + State => '$', + Edges => '@', + Label => '$', + Compartment => 'Compartment', + Components => '@', + Context => '$' +}; + + + +### +### +### + + + +sub newMolecule +{ + my $string = shift @_; + my $clist = shift @_; + + my $mol = Molecule->new(); + my $err = $mol->readString( $string, $clist ); + return ($mol, $err); +} + + + +### +### +### + + + +sub readString +{ + my $mol = shift; + my $strptr = shift; + my $clist = shift; + + my $string_left = $$strptr; + + # Get molecule name (cannot start with a number) + if ( $string_left =~ s/^([A-Za-z_]\w*)// ) + { + $mol->Name($1); + } + else + { + return undef, "Invalid Molecule name in '$string_left' (must begin with a letter or underscore)."; + } + + # Get molecule state (marked by ~) edges (marked by !) and label (marked by + # %) and components (enclosed in ()) + my $edge_wildcard = 0; + while ($string_left) + { + # Read components in parentheses + if ( $string_left =~ s/^[(]// ) + { + if (@{$mol->Components}) + { + return undef, "Multiple component definitions"; + } + while ($string_left) + { + # Continue characters + next if ( $string_left =~ s/^,// ); + # Stop characters + last if ( $string_left =~ s/^\)// ); + + # Read component + my ( $comp, $err ) = Component::newComponent( \$string_left ); + if ($err) { return undef, $err; } + + # Save components + push @{$mol->Components}, $comp; + } + } + + # Read attributes in braces + elsif ( $string_left =~ s/^[{]// ) + { + while ( !( $string_left =~ s/^\}// ) ) + { + my $attr = ''; + my $value = ''; + + # Get attribute name + if ( $string_left =~ s/^([^,=\}]+)// ) + { + $attr = $1; + } + else + { + return undef, "Null attribute for Molecule at $string_left"; + } + + # Get (optional) attribute value + if ( $string_left =~ s/^=([^,\}]+)// ) + { + $value = $1; + } + + # Remove trailing comma + $string_left =~ s/^,//; + + if ( $attr eq "Context" ) + { + my $val = booleanToInt($value); + if ( $val == -1 ) + { + return undef, "Invalid value $value assigned to Boolean attribute $attr"; + } + $mol->Context($val); + } + else + { + return undef, "Invalid attribute $attr for Molecule"; + } + } + } + + # Read state, edge, label, or compartment + elsif ( $string_left =~ s/^([~%!@])(\w+|\+|\?)// ) + { + my $type = $1; + my $arg = $2; + if ( $type eq '~' ) + { # State label + if ( defined $mol->State ) + { + return undef, "Multiple state definitions"; + } + if ( $arg =~ /(\w+|\?)/ ) { $mol->State($arg); } + else + { + return undef, "Invalid state label in molecule"; + } + } + elsif ( $type eq '!' ) + { # Bond label or wildcard + if ( $arg =~ /^[+?]$/ ) + { + if ($edge_wildcard) + { + return undef, "Multiple edge wildcards in molecule"; + } + $edge_wildcard = 1; + push @{$mol->Edges}, $arg; + } + } + elsif ( $type eq '%' ) + { # Tag label + if ( defined $mol->Label ) + { + return undef, "Multiple label definitions"; + } + $mol->Label($arg); + } + elsif ( $type eq '@' ) + { # Compartment label + if ( defined $mol->Compartment ) + { + return undef, "Multiple compartment definitions"; + } + + if ( my $comp = $clist->lookup($arg) ) + { + $mol->Compartment($comp); + } + else + { + return undef, "Undefined compartment $arg"; + } + } + } + # Stop characters + elsif ( $string_left =~ /^(\.|\+|\s+|)/ ) + { + last; + } + # Stop at unrecognized syntax + else + { + last; + } + } + + $$strptr = $string_left; + return ''; +} + + + +### +### +### + + + +sub toString +{ + my $mol = shift @_; + my $print_edges = @_ ? shift @_ : TRUE; + my $print_attributes = @_ ? shift @_ : TRUE; + my $speciesCompartment = @_ ? shift @_ : undef; + + my $string .= $mol->Name; + + $string .= sprintf("~%s", $mol->State) if (defined $mol->State); + + if ($print_attributes) + { $string .= sprintf("%%%s", $mol->Label) if (defined $mol->Label); } + + if ( defined $mol->Edges ) + { + if ( $print_edges) + { + my $wildcard = ""; + foreach my $edge ( @{$mol->Edges} ) + { + if ( $edge =~ /^\d+$/ ) + { $string .= sprintf "!%d", $edge + 1; } + else + { $wildcard = "!$edge"; } + $string .= $wildcard; + } + } + else + { $string .= "!" x scalar( @{$mol->Edges} ); } + } + + if ( defined $mol->Components ) + { + my $icomp = 0; + $string .= "("; + foreach my $comp ( @{$mol->Components} ) + { + if ($icomp) + { $string .= ','; } + $string .= $comp->toString($print_edges, $print_attributes); + ++$icomp; + } + $string .= ")"; + } + else + { $string .= "()"; } + + if ( defined $mol->Compartment ) + { + unless ( (defined $speciesCompartment) and ($mol->Compartment == $speciesCompartment) ) + { $string .= sprintf "@%s", $mol->Compartment->Name; } + } + + # attributes + if ($print_attributes) + { + my @attr = (); + if ( $mol->Context ) + { push @attr, "Context"; } + if (@attr) + { $string .= '{' . join( ',', @attr ) . '}'; } + } + + return $string; +} + + + +### +### +### + + + +sub toStringSSC +{ + my $mol = shift @_; + + my $mname = $mol->Name; + my $string .= $mol->Name; + + my %checkComp; # A hash to check same component names + my $sameCompExists = 0; # Have we found repeated components? (This doesn't do anything now) + + $string .= '('; + my $icomp = 0; + foreach my $comp (@{$mol->Components}) + { + unless ($icomp == 0) { $string .= ','; } + + if (defined $comp->Name) + { + my $cname = $comp->Name; + if (exists $checkComp{$cname}) + { + $checkComp{$cname} = ++$checkComp{$cname}; + + print "\n same component exists for $mname \n"; + print " SSC rules do not handle components with same name \n"; + print" In this preliminary version of BNG-SSC translator we do not handle this case"; + } + else + { + $checkComp{$cname} = 0; + } + + if ( $sameCompExists == 0 ) { $string .= $comp->toStringSSC(); } + } + ++$icomp; + } + + $string .= ')'; + return $string, 0; +} + + + +### +### +### + + + +# a subroutine which fetches the number of same components in a molecule. +# returns a hash. key = name of teh component; value = no. of same components +sub getCompHash +{ + my $mol = shift; + my $string .= $mol->Name; + my %checkComp; # A hash to check same component names + + if ( defined $mol->Components ) + { + foreach my $comp ( @{$mol->Components} ) + { + if ( defined $comp->Name ) + { + my $cname = $comp->Name; + if ( exists $checkComp{$cname} ) + { + $checkComp{$cname} = ++$checkComp{$cname}; + } + else + { + $checkComp{$cname} = 0; + } + } + } + } + return %checkComp; +} + +# this toString is just used in corresponding seed species block. +# As in SSC one only specifies molecules, molecules if they hava a defined states +# Or molecules with bonds. + +sub toStringSSCMol +{ + my $mol = shift @_; + my $print_edges = @_ ? shift @_ : TRUE; + + my $string = ''; + my $icomp = 0; + my $test = 0; + foreach my $comp ( @{ $mol->Components } ) { + if ( defined( $comp->Edges ) ) { + $test = 0; + foreach my $edge ( @{ $comp->Edges } ) { + if ( $edge =~ /^\d+$/ ) { + ++$test; + if ( $icomp != 0 ) { $string .= ","; } + if ( defined( $comp->State ) ) { + if ( $icomp == 0 ) { $string .= "("; } + $string .= $comp->toStringSSC(); + ++$icomp; + } #Dont do anything if state has a bond + #Changes already in toString of Component.pm + if ( ( !defined( $comp->State ) ) ) { + if ( $icomp == 0 ) { $string .= "("; } + $string .= $comp->Name . "#" . ( $edge + 1 ); + ++$icomp; + } + } + } + } + if ( $test == 0 ) { + if ( defined( $comp->State ) ) { + if ( $icomp == 0 ) { $string .= "("; } + if ( $icomp != 0 ) { $string .= ","; } + $string .= $comp->Name . "=\"" . $comp->State . "\""; + ++$icomp; + } + } + + } + + if ( $icomp != 0 ) { $string .= ")"; } + if ( $icomp == 0 ) { $string .= "()"; } + return ($string); +} + + + +### +### +### + + + +sub toStringMCell +{ + my $mol = shift @_; + my $print_edges = @_ ? shift @_ : TRUE; + my $print_attributes = @_ ? shift @_ : TRUE; + my $speciesCompartment = @_ ? shift @_ : ""; + + my $string .= $mol->Name; + + if ( defined( $mol->State ) ) { + #do something $string .= sprintf "~%s", $mol->State; + } + + if ( defined( $mol->Label ) ) { + #$string .= sprintf "%%%s", $mol->Label; + } + + if ( defined( $mol->Edges ) ) { + # do something + } + + if ( defined( $mol->Components ) ) { + #do something + } + + if ( defined( $mol->Compartment ) ) { + #do something + } + + return ($string); +} + + + +### +### +### + + + +sub toXML +{ + my $mol = shift @_; + my $indent = shift @_; + my $id = shift @_; + my $index = (@_) ? shift @_ : ''; + + my $string = $indent . "Name . "\""; + # molecule label + if ( defined $mol->Label ) + { + $string .= " label=\"" . $mol->Label . "\""; + } + # compartment + if ( defined $mol->Compartment ) + { + $string .= " compartment=\"" . $mol->Compartment->Name . "\""; + } + + # Objects contained + my $indent2 = ' ' . $indent; + my $ostring = ''; + + # Molecules + if ( @{$mol->Components} ) + { + $ostring .= $indent2 . "\n"; + my $cindex = 1; + foreach my $comp ( @{$mol->Components} ) + { + $ostring .= $comp->toXML( ' ' . $indent2, $mid, $cindex ); + ++$cindex; + } + $ostring .= $indent2 . "\n"; + } + + # Termination + if ($ostring) + { # terminate tag opening + $string .= ">\n"; + $string .= $ostring; + $string .= $indent . "\n"; + } + else + { # short tag termination + $string .= "/>\n"; + } +} + + + +### +### +### + + + +# make exact copy of molecule +sub copy +{ + # get molecule that we want to copy + my $mol = shift; + # should we copy labels? + my $copy_labels = (@_) ? shift : 1; + # add prefix to edges + my $prefix = (@_) ? shift : ''; + + # create new molecule + my $mol_copy = Molecule->new(); + + # copy scalar attributes + $mol_copy->Name( $mol->Name ); + $mol_copy->State( $mol->State ); + $mol_copy->Label( $mol->Label ) if ($copy_labels); + $mol_copy->Context( $mol->Context ); + $mol_copy->Compartment( $mol->Compartment ) if (defined $mol->Compartment); + + # copy edges + if ( @{$mol->Edges} ) + { + # add prefix to edge label, unless its a wildcard + $mol_copy->Edges( [map {$_=~/^[*+?]$/ ? $_ : $prefix.$_} @{$mol->Edges}] ); + } + # copy components + if ( @{$mol->Components} ) + { + $mol_copy->Components( [map {$_->copy($copy_labels,$prefix)} @{$mol->Components} ] ); + } + + # return molecule copy + return $mol_copy; +} + + +### +### +### + + +# call this method to link Compartments to a new CompartmentList +sub relinkCompartments +{ + my $mol = shift; + my $clist = shift; + + my $err; + unless ( ref $clist eq 'CompartmentList' ) + { return "Molecule->relinkCompartments: Error!! Method called without CompartmentList object"; } + + if ( defined $mol->Compartment ) + { + my $new_comp = $clist->lookup( $mol->Compartment->Name ); + unless ($new_comp) + { return "Molecule->relinkCompartments: Error!! could not find compartment name in list"; } + $mol->Compartment( $new_comp ); + } + + foreach my $comp ( @{$mol->Components} ) + { + $err = $comp->relinkCompartments( $clist ); + if (defined $err) { return $err; } + } + + return undef; +} + + + +### +### +### + + + +# Molecule comparison for isomorphism +sub compare_local +{ + my $a = shift; + my $b = shift; + + my $cmp; + + # Molecule name + if ( $cmp = ($a->Name cmp $b->Name) ) + { return $cmp; } + + # Molecule state + if ( $cmp = ($a->State cmp $b->State) ) + { return $cmp; } + + # Molecule compartment + if ( $cmp = ( $a->Compartment->Name cmp $b->Compartment->Name ) ) + { return $cmp; } + + # Number of edges + if ( $cmp = (@{$a->Edges} <=> @{$b->Edges}) ) + { return $cmp; } + + # Number of Components + if ( $cmp = (@{$a->Components} <=> @{$b->Components}) ) + { return $cmp; } + + # Components + for ( my $ic = 0; $ic < @{$a->Components}; ++$ic ) + { + if ( $cmp = $a->Components->[$ic]->compare($b->Components->[$ic]) ) + { return $cmp; } + } + + return 0; +} + + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MoleculeType.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MoleculeType.pm new file mode 100644 index 000000000..3b484e5e7 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MoleculeType.pm @@ -0,0 +1,436 @@ +# Objects for typing and checking Molecules +package MoleculeType; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use Molecule; +use ComponentType; + + + +struct MoleculeType => +{ + Name => '$', + Components => '@', # Array of ComponentTypes + PopulationType => '$', # Is this a population type molecule? +}; + + +### +### +### + + +# read a molecule type from the Molecle Types block +sub readString +{ + my $mtype = shift @_; + my $strptr = shift @_; + + my $string_left = $$strptr; + + # Get molecule name (alphanumeric ID, must begin with a letter or underscore) + if ( $string_left =~ s/^([A-Za-z_]\w*)// ) + { + my $name= $1; + $mtype->Name($1); + } + else + { + return ("Invalid MoleculeType name at '$$strptr' (must begin with a letter or underscore)." ); + } + + # By default, set population tag false + $mtype->PopulationType(0); + + # Get molecule state (marked by ~) edges (marked by !) and label (marked by + # %) and components (enclosed in ()) + my @elabels=(); + my @components=(); + while($string_left) + { + # Read components in parentheses + if ( $string_left =~ s/^[(]// ) + { + if ( @components ) + { + return("Multiple component definitions"); + } + + while ( $string_left ) + { + # Continue characters + if ( $string_left =~ s/^[,.]// ) + { + next; + } + # Stop characters + elsif ( $string_left =~ s/^[)]\s*// ) + { + last; + } + # Read + else + { + my $comp = ComponentType->new; + my $err = $comp->readString(\$string_left); + if ($err) { return ($err); } + push @components, $comp; + } + } + } + # Strip white space + # (NOTE: this used to be a stop character. Will removing this cause problems? --Justin, 7mar2011) + elsif ( $string_left =~ s/^\s+// ) + { + # nothing to do here + } + # Stop characters + elsif ( $string_left =~ /^[,.]|[<]?-[>]/ ) + { + last; + } + # Look for population tag + elsif ( $string_left =~ s/^population\s*//i ) + { + $mtype->PopulationType(1); + } + else + { + return ("Invalid MoleculeType specification $$strptr"); + } + } + + if (@components) + { + $mtype->Components([@components]); + } + $$strptr = $string_left; + + return ''; +} + + +### +### +### + +sub copy +{ + my $mt = shift; + + my $mt_copy = MoleculeType::new(); + $mt_copy->Name( $mt->Name ); + foreach my $comp ( @{$mt->Components} ) + { + push @{$mt_copy->Components}, $comp->copy(); + } + $mt_copy->PopulationType( $mt->PopulationType ); + + return $mt_copy; +} + + +### +### +### + + +sub add +{ + my $mtype = shift @_; + my $mol = shift @_; + + $mtype->Name($mol->Name); + my @ctarray = (); + foreach my $comp (@{$mol->Components}) + { + my $ctype=ComponentType->new( Name=>$comp->Name ); + # The first entry in the States array becomes the default state value + my $state = $comp->State; + if (defined $state and $state ne '') + { + $ctype->States(0, $state); + } + push @ctarray, $ctype; + } + $mtype->Components([@ctarray]); + return ''; +} + + + +### +### +### + + + +sub check +{ + my $mtype = shift @_; + my $mol = shift @_; + my $params = @_ ? shift @_ : {}; + + my $IsSpecies = exists $params->{IsSpecies} ? $params->{IsSpecies} : 1; + my $AllowNewStates = exists $params->{AllowNewTypes} ? $params->{AllowNewTypes} : !$IsSpecies; + my $AllowPartial = !$IsSpecies; + my $AllowWildcard = !$IsSpecies; + my $AllowUndefinedStates = !$IsSpecies; + my $InheritList = exists $params->{InheritList} ? $params->{InheritList} : 0; + + my @ctypes = @{$mtype->Components}; + foreach my $comp (@{$mol->Components}) + { + my $found=0; + my $index=0; + # Check for match for each component + foreach my $comp_type (@ctypes) + { + if ($comp->Name eq $comp_type->Name) + { + my $state = $comp->State; + if ( !defined $state ) + { + # If component state is undefined, check whether component states have been declared, meaning this + # component should not be stateless, unless AllowUndefinedStates is true + my $InheritState = ($InheritList) ? $InheritList->[$index] : 0; + #print "IS= $InheritState\n"; + if (@{$comp_type->States} && !$InheritState && !$AllowUndefinedStates) + { + my $err= sprintf "State of component %s of molecule %s must be set", + $comp->Name, $mol->toString(); + return($err); + } + } + elsif ($state=~/^[?]$/) + { + unless ($AllowWildcard) + { + my $err="May not use wildcard for component state in species."; + return $err; + } + } + else + { + # If component state is defined, check whether no component states have been declared, meaning this + # component should be stateless + unless (@{$comp_type->States}) + { + my $err = sprintf "Component %s of molecule %s does not accept states", + $comp->Name, $mol->toString(); + return $err; + } + + # Check that $state matches allowed states for this component + my $sfound=0; + foreach my $comp_state (@{$comp_type->States}) + { + if ($state eq $comp_state) + { + $sfound=1; + last; + } + } + unless ($sfound) + { + if ($AllowNewStates) + { + printf "Adding %s as allowed state of component %s of molecule %s\n", + $comp->State, $comp->Name, $mol->Name; + push @{$comp_type->States}, $comp->State; + } + else + { + my $err= sprintf "Component state %s of component %s of molecule %s not" + . "defined in molecule declaration", + $comp->State, $comp->Name, $mol->toString(); + return($err); + } + } + } + + if ( $IsSpecies ) + { # check for bond wildcards + if ( grep {$_ =~ /^[+?]$/} @{$comp->Edges} ) + { + my $err = sprintf "Component %s of molecule %s has an illegal bond wildcard.", + $comp->Name, $mol->toString(); + return $err; + } + } + + # Delete component type from search array + splice @ctypes, $index, 1; + $found = 1; + last; + } + ++$index; + } + unless ($found) + { + my $err = sprintf "Component %s of molecule %s not found in molecule declaration", $comp->Name, $mol->toString(); + return $err; + } + } + + # Incomplete specification of molecule components + if (!$AllowPartial and @ctypes) + { + my $names = ""; + foreach my $ct (@ctypes) + { + $names .= " ".$ct->Name; + } + my $err = sprintf "Component(s)${names} missing from molecule %s", $mol->toString(); + return $err; + } + + return ''; +} + + + +### +### +### + + + +sub toString +{ + my $mtype = shift; + my $max_length = (@_) ? shift : 0; + + # get name + my $string = $mtype->Name; + # get components + my @cstrings = (); + foreach my $comp ( @{$mtype->Components} ) + { + push @cstrings, $comp->toString(); + } + $string .= '(' . join(',', @cstrings) . ')'; + + if ( $max_length ) + { # pad with extra spaces so things line up + my $string_len = length $string; + if ( $string_len <= $max_length ) + { + $string .= ' ' x ($max_length - $string_len); + } + } + + # write population tag is not written to output! + if ( $mtype->PopulationType ) + { $string .= " population"; } + + return $string; +} + + +### +### +### + + +sub toStringSSC +{ + my $mtype = shift; + my $string = ''; + + $string .= $mtype->Name; + + my @cstrings; + @cstrings = (); + foreach my $comp (@{$mtype->Components}) + { + push @cstrings, $comp->toStringSSC(); + } + $string .= '(' . join(',', @cstrings) . ')'; + + # NOTE: SSC won't recognize population tag, so dont output. --Justin + return $string; +} + + +### +### +### + + +sub toXML +{ + my $mtype = shift; + my $indent = shift; + my $string = $indent."Name."\""; + # population type + if ( $mtype->PopulationType ) { $string .= " population=\"1\""; } + + # Objects + my $indent2 = ' '.$indent; + my $ostring = ''; + # Component list + if (@{$mtype->Components}) + { + $ostring .= $indent2."\n"; + foreach my $comp (@{$mtype->Components}) + { + $ostring .= $comp->toXML(" ".$indent2); + } + + $ostring .= $indent2."\n"; + } + + if ($ostring) + { + $string .= ">\n"; # terminate tag opening + $string .= $ostring; + $string .= $indent."\n"; + } + else + { + $string .= "/>\n"; # short tag termination + } + + return $string; +} + +sub writeMDL +{ + my $mtype = shift; + my $string = ""; + + $string = $mtype->Name; + $string .= "("; + + if (@{$mtype->Components}) + { + my $k = 0; + foreach my $comp (@{$mtype->Components}) + { + if ($k) + {$string .=",";} + $string .= $comp->writeMDL(); + $k = 1; + } + + } + $string .= ")"; + return $string; +} + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MoleculeTypesList.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MoleculeTypesList.pm new file mode 100644 index 000000000..30a985c46 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/MoleculeTypesList.pm @@ -0,0 +1,362 @@ +# $Id: MoleculeTypesList.pm,v 1.4 2006/09/13 03:44:06 faeder Exp $ + +# List of MoleculeType objects +package MoleculeTypesList; + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use MoleculeType; +use SpeciesGraph; +use Molecule; + + + + +struct MoleculeTypesList => +{ + MolTypes => '%', + StrictTyping => '$' +}; + + + +### +### +### + + + +sub readString +{ + my $mtl = shift; + my $entry = shift; + + # Check if token is an index + # DEPRECATED as of BNG 2.2.6 + if ($entry=~ s/^\s*(\d+)\s+//) + { + return "Leading index detected at '$entry'. This is deprecated as of BNG 2.2.6."; + } + + # Remove leading label, if exists + if ($entry =~ s/^\s*(\w+)\s*:\s+//) + { + # Check label for leading number + my $label = $1; + if ($label =~ /^\d/) { return "Syntax error (label begins with a number) at '$label'."; } + } + + # Next token is string for species graph + $entry =~ s/^\s*//; + my $mt = MoleculeType->new; + my $err = $mt->readString( \$entry, 1, '', $mtl ); + if ($err) { return($err); } + if ($entry =~ /\S+/) + { + return "Syntax error in MoleculeType declaration"; + } + + # Check if type previously defined + if ( $mtl->MolTypes->{$mt->Name} ) + { + $err = sprintf "Molecule type %s previously defined.", $mt->Name; + return $err; + } + + # Create new MoleculeType entry + $mtl->MolTypes->{$mt->Name} = $mt; + + return ''; +} + + + +### +### +### + + +sub getNumMolTypes +{ + my $mtlist = shift; + return scalar keys %{$mtlist->MolTypes}; + +} + + +### +### +### + + + +# get a copy of a moleculeTypesList, along with copies of all the moleculeTypes +sub copy +{ + my $mtlist = shift; + + my $mtlist_copy = MoleculeTypesList::new(); + while ( my ($name,$mt) = each %{$mtlist->MolTypes} ) + { + my $mt_copy = $mt->copy(); + $mtlist_copy->MolTypes->{$mt_copy->Name} = $mt_copy; + } + $mtlist_copy->StrictTyping( $mtlist->StrictTyping ); + + return $mtlist_copy; +} + + + +### +### +### + + + +# add a moleculeType to the list +sub add +{ + my $mtlist = shift; + my $mt = shift; + + if ( exists $mtlist->MolTypes->{$mt->Name} ) + { # molecule type is already in list + return 0; + } + else + { # add molecule type to list + $mtlist->MolTypes->{$mt->Name} = $mt; + return 1; + } +} + + + +### +### +### + + + +# find a moleculeType by name +sub findMoleculeType +{ + my $mtl = shift; + my $name = shift; + + my $mt = undef; + if ( exists $mtl->MolTypes->{$name} ) + { + $mt = $mtl->MolTypes->{$name}; + } + return $mt; +} + + + +### +### +### + + +# Check whether Molecules in SpeciesGraph match declared types +# Set $params->{IsSpecies} to 1 to force all components to be +# declared with defined states (if states are defined for the component) +sub checkSpeciesGraph +{ + my $mtl = shift; + my $sg = shift; + my $params = (@_) ? shift : ''; + + my $IsSpecies = (defined $params->{IsSpecies} ) ? $params->{IsSpecies} : 1; + my $AllowNewTypes = (defined $params->{AllowNewTypes}) ? $params->{AllowNewTypes} : 0; + + foreach my $mol (@{$sg->Molecules}) + { + my $mtype; + if ($mol->Name =~ /[*]/) + { + my $found_match=0; + # Handle mol names containing wildcards + foreach $mtype (keys %{$mtl->MolTypes}) + { + next unless ($mol->Name =~ $mtype); + if ( $mtype->check($mol,$params) eq '' ) + { + ++$found_match; + } + unless ($found_match) + { + my $err = sprintf "Molecule string %s does not match any declared molecule types", $mol->toString(); + return $err; + } + } + } + elsif ( $mtype = $mtl->MolTypes->{$mol->Name} ) + { + # Validate against declared type + if ( my $err = $mtype->check($mol,$params) ) + { + return $err; + } + } + else + { + # Type not found. + if ($AllowNewTypes) + { + #Define a new type + my $mtype= MoleculeType->new; + $mtype->add($mol); + $mtl->MolTypes->{$mol->Name} = $mtype; + } + else + { + my $err = sprintf "Molecule %s does not match any declared molecule types", $mol->toString(); + #$err.= "\n".$mtl->writeBNGL(); + return $err; + } + } + } + + return ''; +} + + + +### +### +### + + + +sub checkMolecule +{ + my $mtl = shift @_; + my $mol = shift @_; + my $params = @_ ? shift @_ : {}; + + my $IsSpecies = exists $params->{IsSpecies} ? $params->{IsSpecies} : 1; + my $AllowNewTypes = exists $params->{AllowNewTypes} ? $params->{AllowNewTypes} : 0; + + my $mtype; + if ( $mtype = $mtl->MolTypes->{$mol->Name} ) + { + # Validate against declared type + if ( my $err = $mtype->check($mol,$params) ) + { return $err; } + } + else + { + # Type not found. + if ($AllowNewTypes) + { + # Define a new type + my $mtype = MoleculeType->new; + $mtype->add($mol); + $mtl->MolTypes->{$mol->Name} = $mtype; + } + else + { + my $err = sprintf "Molecule %s does not match any declared molecule types", $mol->toString(); + return $err; + } + } + + return ''; +} + + + +### +### +### + + + +sub writeBNGL +{ + my $mtlist = shift @_; + my $user_params = @_ ? shift @_ : { 'pretty_formatting'=>0 }; + + my $max_length = 0; + if ( $user_params->{pretty_formatting} ) + { # find longest molecule type string + while ( my ($name, $mt) = each %{$mtlist->MolTypes} ) + { + my $string = $mt->toString(); + $max_length = ( length $string > $max_length ) ? length $string : $max_length; + } + } + + my $out = "begin molecule types\n"; + my $index = 1; +# while ( my ($name, $mt) = each %{$mtlist->MolTypes} ) + foreach my $key (sort keys %{$mtlist->MolTypes}) + { + my $mt = $mtlist->MolTypes->{$key}; + if ( $user_params->{pretty_formatting} ) + { # no molecule type index + $out .= ' ' . $mt->toString($max_length) . "\n"; + } + else + { # include index + $out .= sprintf "%5d %s\n", $index, $mt->toString(); + } + + ++$index; + } + $out .= "end molecule types\n"; + + return $out; +} + + + +### +### +### + + + +sub toXML +{ + my $mtlist = shift; + my $indent = shift; + my $string = $indent."\n"; + # loop over molecule types + foreach my $mname (sort keys %{$mtlist->MolTypes}) + { + my $mt = $mtlist->MolTypes->{$mname}; + $string .= $mt->toXML(" ".$indent); + } + $string .= $indent."\n"; + return $string; +} + +sub writeMDL +{ + my $mtlist = shift; + my $indent = shift; + my $string = ""; + # loop over molecule types + foreach my $mname (sort keys %{$mtlist->MolTypes}) + { + my $mt = $mtlist->MolTypes->{$mname}; + $string .= $indent.$mt->writeMDL()."\n"; + } + return $string; +} + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Observable.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Observable.pm new file mode 100644 index 000000000..a66e328cb --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Observable.pm @@ -0,0 +1,756 @@ +package Observable; + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use BNGUtils; +use BNGModel; +use SpeciesGraph; + + + +# Members +struct Observable => +{ + Name => '$', + Patterns => '@', + Weights => '@', + Type => '$', + Output => '$', # If false, suppress output. (Feature not yet implemented) +}; + +my $print_match=0; + +### +### +### + + +sub copy +{ + my $obs = shift @_; + + my $obs_copy = Observable->new( Name=>$obs->Name, Type=>$obs->Type, Output=>$obs->Output ); + + foreach my $patt ( @{$obs->Patterns} ) + { + my $patt_copy = $patt->copy(); + push @{$obs_copy->Patterns}, $patt_copy; + } + + if ( defined $obs->Weights ) + { $obs_copy->Weights( [@{$obs->Weights}] ); } + + return $obs_copy; +} + + +### +### +### + + +# call this method to link Compartments to a new CompartmentList +sub relinkCompartments +{ + my $obs = shift @_; + my $clist = shift @_; + + my $err = undef; + unless ( ref $clist eq 'CompartmentList' ) + { return "Observable->relinkCompartments: Error!! Method called without CompartmentList object"; } + + foreach my $patt ( @{$obs->Patterns} ) + { + $err = $patt->relinkCompartments( $clist ); + if (defined $err) { return $err; } + } + + return undef; +} + + +### +### +### + + +sub readString +{ + my $obs = shift @_; + my $string = shift @_; + my $model = shift @_; + + my $err; + + # set output true (by default) + $obs->Output(1); + + # Remove leading whitespace + $string =~ s/^\s*//; + + # Check if first token is an index (This index will be ignored) + # DEPRECATED as of BNG 2.2.6 + if ( $string =~ s/^\s*\d+\s+// ) + { + return "Leading index detected at '$string'. This is deprecated as of BNG 2.2.6."; + } + + # Remove leading label, if exists + if ( $string =~ s/^\s*(\w+)\s*:\s+// ) + { + # Check label for leading number + my $label = $1; + if ($label =~ /^\d/) { return "Syntax error (label begins with a number) at '$label'"; } + } + + # Check name for leading number + my $string_left = $string; + unless ( $string_left =~ s/^([A-Za-z_]\w*)// ) + { + return "Syntax error (observable name begins with a number) at '$string'"; + } + + # Check if next token is observable type + # Adding Counter and Population types --Justin, 5nov2010 + # Function observable is undocumenterd, but its here to include function + # evaluations among the output observables --Justin + if ( $string =~ s/^\s*(Molecules|Species|Counter)\s*// ) + { + # record observable type + $obs->Type($1); + } + else + { # Justin thinks defaults like this are dangerous and prone to unpredictable behavior + # when future changes are made to the language or code. Return error instead + return "Observable type is not valid"; + } + + # Next token is observable Name + if ( $string =~ s/^\s*([A-z]\w*)\s+// ) + { + my $name=$1; + $obs->Name($name); + } + else + { + my ($name) = split(' ', $string); + return "Invalid observable name $name: may contain only alphnumeric and underscore"; + } + + # Define parameter with name of the Observable + if ( $model->ParamList->set( $obs->Name, "0", 1, "Observable", $obs) ) + { + my $name= $obs->Name; + return "Observable name $name matches previously defined Observable or Parameter"; + } + + # Remaining entries are patterns + my $sep = '^\s+|^\s*,\s*'; + while ($string) + { + my $g = SpeciesGraph->new(); + my $count_autos = 1; + $err = $g->readString( \$string, $model->CompartmentList, 0, $sep, $model->MoleculeTypesList, $count_autos ); + if ($err) { return "While reading observable " . $obs->Name . ": $err"; } + + $string =~ s/$sep//; + + if ( $g->isNull() ) + { # this is the null pattern + send_warning( sprintf("Found useless instance of null pattern in observable %s.", $obs->Name) ); + next; + } + + if ( ($obs->Type eq 'Species') and (not defined($g->Quantifier) or $g->Quantifier eq '') ) + { + $g->MatchOnce(1); + } + push @{$obs->Patterns}, $g; + } + + return $err; +} + + +### +### +### + + +# reset the observable weights to zero +sub reset_weights +{ + my $obs = shift @_; + my $alloc = @_ ? shift @_ : 0; + $obs->Weights( [(0) x ($alloc+1)] ); +} + + +### +### +### + +#####################################DB################################# +sub writeMDL +{ + my $obs = shift @_; + my $string = ""; + my $indent = " "; + + $string .= "\n$indent/*".$obs->Name."*/\n"; + my $i = -1; + my $first = 1; + + $string .= $indent."{ "; + foreach my $w (@{$obs->Weights}){ + ++$i; + next unless $w; + $string .= " + " unless $first; + $string .= sprintf("%sCOUNT[s%s,WORLD]", $w > 1 ? $w."*" : "", $i); + $first = 0; + } + $string .= sprintf(" }=> \"./react_data/%s.dat\"\n",$obs->Name); + return $string; +} + +############ + +# try to match observable to a speciesGraph and return the number of matches +sub match +{ + my $obs = shift @_; + my $sg = shift @_; + my $root_src = @_ ? shift @_ : -1; + my $root_targ = @_ ? shift @_ : -1; + #printf STDOUT "Observable::match(obs=%s, sg=%s, rootmol=%s)\n", $obs->Name, $sg->toString(), $root_targ; + + my $total_matches = 0; + if ($obs->Type eq "Molecules") + { + my $mode = 0; + if (exists $BNGModel::GLOBAL_MODEL->Options->{MoleculesObservables}) + { + if ( $BNGModel::GLOBAL_MODEL->Options->{MoleculesObservables} eq "CountUnique" ) + { $mode = 1; } + } + + foreach my $patt (@{$obs->Patterns}) + { + # find matches of this pattern in species graph + my @matches = $patt->isomorphicToSubgraph( $sg, $root_src, $root_targ ); + if (@matches) + { + ## SYMMETRY CORRECTION is disabled for the time being! + if ($mode) + { $total_matches += scalar @matches / $patt->Automorphisms; } + else + { $total_matches += scalar @matches; } + } + } + } + elsif ($obs->Type eq "Species") + { + my $mode = 0; + if (exists $BNGModel::GLOBAL_MODEL->Options->{SpeciesObservables}) + { + if ( $BNGModel::GLOBAL_MODEL->Options->{SpeciesObservables} eq "CountUnique" ) + { $mode = 1; } + } + + foreach my $patt (@{$obs->Patterns}) + { + # find matches of this pattern in species graph + my @matches = $patt->isomorphicToSubgraph( $sg, $root_src, $root_targ ); + ## SYMMETRY CORRECTION is disabled for the time being! + #my $n_match = scalar @matches / $patt->Automorphisms; + my $n_match = scalar @matches; + + if ($patt->Quantifier) + { + my $test_string = $n_match . $patt->Quantifier; + my $result = eval $test_string; + warn $@ if $@; + $total_matches += $result ? 1 : 0; + last if ($mode); + } + elsif ($n_match>0) + { + $total_matches += 1; + last if ($mode); + } + } + + } + return $total_matches; +} + + +### +### +### + + +# compute observable weights for the species in the array +sub update +{ + my $obs = shift @_; + my $species = shift @_; + my $idx_start = @_ ? shift @_ : 0; + + my $err = ''; + + for ( my $ii = $idx_start; $ii < @$species; ++$ii ) + { + my $sp = $species->[$ii]; + next if ($sp->ObservablesApplied); + $obs->Weights->[$sp->Index] = $obs->match( $sp->SpeciesGraph ); + } + return $err; +} + + +### +### +### + + +# evaluate observable. +# If observable evaluation is scoped to a complex or molecule, +# the scope argument is the first element of @$args. +sub evaluate +{ + my $obs = shift @_; + my $args = @_ ? shift @_ : []; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + + # first argument is observable name, + # remaining arguments should be pointers to species + my $eval_args = []; + my $ii=1; + while ( $ii < @$args ) + { + push @$eval_args, $args->[$ii]->evaluate( $plist, $level+1 ); + ++$ii; + } + + my $val = 0; + if (@$eval_args) + { # this is a local observable + foreach my $ptr ( @$eval_args ) + { + my ($species_idx,$mol_idx) = split( /\./, $ptr ); + if ( defined $mol_idx ) + { # molecule-scoped observable + unless ( defined $BNGModel::GLOBAL_MODEL ) + { die "Observable->evaluate(): Error! Can't find current Model to evaluate local observable!"; } + + my $sg = $BNGModel::GLOBAL_MODEL->SpeciesList->Array->[$species_idx-1]->SpeciesGraph; + $val += $obs->match( $sg, 0, $mol_idx ); + } + elsif ( $species_idx >= 0 ) + { # complex-scoped (i.e. species-scoped) observable + $val += (defined $obs->Weights->[$species_idx]) ? $obs->Weights->[$species_idx] : 0; + } + else + { die "Observable->evaluate(): Error! Observable argument was not a pointer to a species or a molecule!"; } + + } + } + else + { # global observable + unless ( defined $BNGModel::GLOBAL_MODEL ) + { die "Observable->evaluate(): Error! Can't find current Model to evaluate global observable!"; } + + my $conc = $BNGModel::GLOBAL_MODEL->Concentrations(); + my $slist = $BNGModel::GLOBAL_MODEL->SpeciesList(); + + # make sure oncentrations are initialized + $slist->checkOrInitConcentrations($conc); + # calculate global observables + for ( my $sidx = 1; $sidx < @{$obs->Weights}; ++$sidx ) + { + next unless ( defined $obs->Weights->[$sidx] ); + $val += $obs->Weights->[$sidx] * $conc->[$sidx-1]; + } + } + return $val; +} + + +### +### +### + + +sub toString +{ + my $obs = shift; + my $string = $obs->Type . ' ' . $obs->Name; + foreach my $patt (@{$obs->Patterns}) + { + $string .= ' ' . $patt->toString(); + } + return $string; +} + + +sub toStringSSC +{ + my $obs=shift; + my $string = ''; + foreach my $patt (@{$obs->Patterns}) + { + my ($tempstring, $trash) = $patt->toStringSSC(); + $string .= ' ' . $tempstring; + } + return $string; +} + + +### +### +### + + +sub toCVodeString +{ + my $obs = shift; + my $plist = (@_) ? shift : undef; + + if ( $obs->Type ne 'Function' ) + { + # create linear sum of terms that contribute to the observable + # BE CAREFUL: species indexed starting from 1. + my @terms = (); + for ( my $idx1=1; $idx1 < @{$obs->Weights}; $idx1++ ) + { + my $idx0 = $idx1 - 1; + if ( defined $obs->Weights->[$idx1] and $obs->Weights->[$idx1]!=0 ) + { + my $term; + if ( $obs->Weights->[$idx1] == 1 ) + { $term = "NV_Ith_S(species,$idx0)"; } + else + { $term = $obs->Weights->[$idx1] . "*NV_Ith_S(species,$idx0)"; } + push @terms, $term; + } + } + if ( @terms ) + { return join( ' +', @terms ); } + else + { return "0.0"; } + } + else + { + # handle function type observable! + ( my $param, my $err ) = $plist->lookup( $obs->Name ); + return $param->Expr->toCVodeString( $plist ); + } +} + + +### +### +### + + +sub toMatlabString +{ + my $obs = shift; + my $plist = (@_) ? shift : undef; + + if ( $obs->Type ne 'Function' ) + { + # create linear sum of terms that contribute to the observable + # BE CAREFUL: species indexed starting from 1. + my @terms = (); + for ( my $idx1=1; $idx1 < @{$obs->Weights}; $idx1++ ) + { + if ( defined $obs->Weights->[$idx1] and $obs->Weights->[$idx1]!=0 ) + { + my $term; + if ( $obs->Weights->[$idx1] == 1 ) + { $term = "species($idx1)"; } + else + { $term = $obs->Weights->[$idx1] . "*species($idx1)"; } + push @terms, $term; + } + } + if ( @terms ) + { return join( ' +', @terms ); } + else + { return "0.0"; } + } + else + { + # handle function type observable! + ( my $param, my $err ) = $plist->lookup( $obs->Name ); + return $param->Expr->toMatlabString( $plist ); + } +} + + +### +### +### + + +sub toXML +{ + my $obs = shift @_; + my $indent = shift @_; + my $index = shift @_; + + my $id = "O" . $index; + my $string = $indent . "Name) + { + $string .= " name=\"" . $obs->Name . "\""; + } + # type + if ($obs->Type) + { + $string .= " type=\"" . $obs->Type . "\""; + } + ## output flag (TODO: disable for now) + #if (defined $obs->Output) + #{ + # $string .= " output=\"" . $obs->Output . "\""; + #} + + + # Objects contained + my $indent2= " ".$indent; + my $ostring=$indent2."\n"; + my $ipatt=1; + foreach my $patt (@{$obs->Patterns}) + { + my $indent3 = " ".$indent2; + my $pid = $id."_P".$ipatt; + $ostring .= $patt->toXML($indent3,"Pattern",$pid,""); + ++$ipatt; + } + $ostring .= $indent2 . "\n"; + + # Termination + if ($ostring) + { + $string .= ">\n"; # terminate tag opening + $string .= $ostring; + $string .= $indent."\n"; + } + else + { + $string .= "/>\n"; # short tag termination + } +} + + +### +### +### + + +sub getWeightVector +{ + my $obs = shift; + + my @wv = (); + foreach my $i ( 1..$#{$obs->Weights} ) + { + my $w = $obs->Weights->[$i]; + if ($w) + { + push @wv, $w; + } + else + { + push @wv, 0; + } + } + return @wv; +} + + +### +### +### + + +sub toGroupString +{ + my $obs = shift @_; + my $slist = shift @_; + + my $out = sprintf "%-20s ", $obs->Name; + my $i = -1; + my $first = 1; + my $n_elt = 0; + foreach my $w (@{$obs->Weights}) + { + ++$i; + next unless $w; + ++$n_elt; + if ($first) + { + $first = 0; + } + else + { + $out .= ","; + } + + if ($w==1) + { + $out .= "$i"; + } + else + { + $out .= "$w*$i"; + } + } + + if ($print_match) + { + print $obs->Patterns->[0]->toString(),": "; + my $i=-1; + foreach my $w (@{$obs->Weights}) + { + ++$i; + next unless $w; + my $sstring = $slist->Array->[$i-1]->SpeciesGraph->toString(); + foreach my $nw (1..$w) + { + print "$sstring, "; + } + } + print "\n"; + } + + #printf "Group %s contains %d elements.\n", $obs->Name, $n_elt; + return $out; +} + + +### +### +### + + +# Returns number of nonzero elements in the Group +sub sizeOfGroup +{ + my $obs = shift; + my $n_elt = 0; + foreach my $w (@{$obs->Weights}) + { + next unless $w; + ++$n_elt; + } + return $n_elt; +} + + +### +### +### + + +sub printGroup +{ + my $obs = shift; + my $fh = shift; + my $species = shift; + my $idx_start = (@_) ? shift : 0; + + printf $fh "%s ", $obs->Name; + + my $first=1; + for ( my $ii = $idx_start; $ii < @$species; ++$ii ) + { + my $spec = $species->[$ii]; + my $sp_idx = $spec->Index; + my $weight = $obs->Weights->[$sp_idx]; + next unless $weight; + + if ($first) { $first = 0; } + else { print $fh ","; } + + if ( $weight==1 ) { print $fh $sp_idx; } + else { print $fh "$weight*$sp_idx"; } + } + print $fh "\n"; + return ''; +} + + +### +### +### + + +sub toMathMLString +{ + my $obs = shift; + + my $string = "\n"; + my $n_elt = $obs->sizeOfGroup(); + + $string .= " \n"; + $string .= " \n"; + if ($n_elt<=1) + { + $string .= sprintf " 0 \n"; + } + + my $i=-1; + foreach my $w (@{$obs->Weights}) + { + ++$i; + next unless $w; + if ($w==1) + { + $string .= sprintf " S%d \n", $i; + } + else + { + $string.= " \n"; + $string.= " \n"; + $string.= sprintf " %s \n", $w; + $string.= sprintf " S%d \n", $i; + $string.= " \n"; + } + } + # Include zero entry if no nonzero weights + if ($n_elt==0) + { + $string .= " 0 \n"; + } + + $string .= " \n"; + $string .= "\n"; + + return ($string, ''); +} + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Param.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Param.pm new file mode 100644 index 000000000..e44f9517a --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Param.pm @@ -0,0 +1,395 @@ +# $Id: Param.pm,v 1.3 2006/09/26 03:36:00 faeder Exp $ + +package Param; + +# pragmas +#use strict; +#use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; + +# BNG Modules +use ParamList; +use Expression; + + + +# A "parameter" object is a name associated with an Expression, Function or Observable. +struct Param => +{ + Name => '$', # Parameter name + Expr => 'Expression', # Refers to the expression object + Type => '$', # Parameter type (see below for allowed types) + Ref => '$', # For Observables and Functions: refers to the function or observable object + CVodeRef => '$', # describes the parameter location in a CVode vector + Index => '$', # vector index for network outputs. NOTE: Constant and ConstantExpression type + # are indexed separately from Observable type. Function and Local types not indexed. +}; + + +# This hash describes the allowed parameter types +my %allowedTypes = ( Constant => 1, # A number or an expression involving only numbers + ConstantExpression => 1, # An expression involving at least one other Constant or ConstantExpression + Observable => 1, # A variable defined by the name of an Observable - may take a single argument + Function => 1, # A function call w/ arguments + Local => 1, # local arguments to functions + RRef => 1, # Reactant Reference (not yet implemented) + ); + + +### +### +### + + +# evaluate the expression that this parameter refers to +sub evaluate +{ + my $param = shift @_; + my $args = @_ ? shift @_ : []; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + + #print STDERR "eval param name: ", $param->Name ," type: ", $param->Type, "\n"; + if ($param->Type eq 'Constant' or $param->Type eq 'ConstantExpression' ) + { + if ( defined $param->Expr ) + { return $param->Expr->evaluate($plist, $level+1); } + } + elsif ( $param->Type eq 'Function' or $param->Type eq 'Observable' ) + { + if ( defined $param->Ref ) + { return $param->Ref->evaluate($args, $plist, $level+1); } + } + return undef; +} + + +### +### +### + + +sub copyConstant +{ + my $param = shift @_ ; + my $plist = @_ ? shift @_ : undef; + + return undef unless ( $param->Type eq 'Constant' or $param->Type eq 'ConstantExpression' ); + + my $param_copy = Param->new( 'Name' => $param->Name, 'Type' => $param->Type ); + if (defined $param->Expr) + { + my ($expr_copy, $err) = $param->Expr->clone($plist); + if ($err) { print "$err\n"; return undef; } + $param_copy->Expr( $expr_copy ); + } + return $param_copy; +} + + +### +### +### + + +# set the type field of this parameter +sub setType +{ + my $param = shift @_; + my $type = shift @_; + my $ref = @_ ? shift @_ : ''; + + unless ( exists $allowedTypes{$type} ) + { + die "Type $type not recognized in setType"; + } + + $param->Type($type); + if ($ref) { $param->Ref($ref); } + return ''; +} + + +### +### +### + + +# Write the expression that this parameter refers to: +# expand = 0,1 : always write expression +# expand = 2 : write expression, unless constant (just write param name in this case). +sub toString +{ + my $param = shift @_; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + my $expand = @_ ? shift @_ : 0; + + if ( $param->Type eq 'Constant' and $expand == 2 ) + { + return $param->Name; + } + else + { + if ( defined $param->Expr ) + { + return $param->Expr->toString($plist, $level, $expand); + } + else + { # TODO: ?? + return ''; + } + } +} + + +### +### +### + + +# Initialize Parameter from XML hash +# ($param, $err) = Param->readXML( \%xml_hash, $plist ) +sub readXML +{ + my ($xml_hash, $plist) = @_; + + # Read expression + my $string = $xml_hash->{'-value'}; + my $expr = Expression->new(); + $expr->setAllowForward(1); + if ( my $err = $expr->readString( \$string, $plist ) ) { return undef, $err; } + $expr->setAllowForward(0); + + # setup parameter + my $param = Param->new( 'Name' => $xml_hash->{'-id'}, + 'Type' => $xml_hash->{'-type'}, + 'Expr' => $expr ); + + # return parameter + return $param, undef; +} + + +### +### +### + + +# Write the parameter to XML +sub toXML +{ + my $param = shift @_; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + my $expand = @_ ? shift @_ : 0; + + if ( $param->Type eq 'Constant' and $expand == 2 ) + { + return $param->Name; + } + else + { + if ( $param->Expr ) + { + return $param->Expr->toXML($plist, $level, $expand); + } + else + { + return ''; + } + } +} + + + +### +### +### + + +# write parameter expression as a CVode string +sub toCVodeString +{ + my $param = shift @_; + my $plist = @_ ? shift @_ : undef; + my $level = @_ ? shift @_ : 0; + my $expand = @_ ? shift @_ : 0; + + if ( $param->Type eq 'Constant') + { + return $param->getCVodeName; + } + elsif ( defined $param->Expr ) + { + return $param->Expr->toCVodeString($plist, $level, $expand); + } + else + { + return ''; + } +} + + +### +### +### + + +sub getCVodeName +{ + my $param = shift @_; + + my $type = $param->Type; + my $expr = $param->Expr; + + my $name; + if ( $type eq 'Constant') + { + $name = 'NV_Ith_S(expressions,' . $param->Index .')'; + } + elsif ( $type eq 'ConstantExpression' ) + { + $name = 'NV_Ith_S(expressions,' . $param->Index .')'; + } + elsif ( $type eq 'Observable' ) + { + $name = 'NV_Ith_S(observables,' . $param->Index .')'; + } + elsif ( $type eq 'Function' ) + { + $name = $param->Name; + } + elsif ( $type eq 'Local' ) + { + $name = $param->Name; + } + + return $name; +} + + +### +### +### + + +sub getMatlabName +{ + my $param = shift; + + my $name; + my $offset = 1; + if ( $param->Type eq 'Constant') + { + $name = 'expressions(' . ($param->Index + $offset) .')'; + } + elsif ( $param->Type eq 'ConstantExpression' ) + { + $name = 'expressions(' . ($param->Index + $offset) .')'; + } + elsif ( $param->Type eq 'Observable' ) + { + $name = 'observables(' . ($param->Index + $offset) .')'; + } + elsif ( $type eq 'Function' ) + { + $name = $param->Name; + } + elsif ( $type eq 'Local' ) + { + $name = $param->Name; + } + elsif ( $type eq 'RRef' ) + { + $name = $param->Name; + } + + return $name; +} + + +### +### +### + + +# write the parameter for Matlab output +sub toMatlabString +{ + my $param = shift; + my $plist = (@_) ? shift : undef; + my $level = (@_) ? shift : 0; + my $expand = (@_) ? shift : 0; + + my $offset = 1; + if ( $param->Type eq 'Constant' ) + { + return 'expressions(' . ($param->Index + $offset) . ')'; + } + elsif ( $param->Expr ) + { + return $param->Expr->toMatlabString($plist, $level, $expand); + } + else + { + return ''; + } +} + + + +### +### +### + + +sub toXMLReference +{ + my $param = shift; + my $head = shift; + my $id = shift; + my $plist = (@_) ? shift : ''; + + if ($head eq ''){ $head = 'Reference'; } + my $string="<$head"; + + # Attributes + # id + if ($id ne '') + { + $string.= " id=\"".$param->Name."\""; + } + # name + $string.= " name=\"".$param->Name."\""; + # type + $string.= " type=\"".$param->Type."\""; + + $string.= "/>\n"; + + return ($string); +} + + +### +### +### + + +sub toMathMLString +{ + my $param = shift; + my $plist = (@_) ? shift : ''; + my $indent = (@_) ? shift : ''; + + if ($param->Expr) + { + return($param->Expr->toMathMLString($plist,$indent)); + } + return (''); +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ParamList.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ParamList.pm new file mode 100644 index 000000000..e8e90f9a1 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/ParamList.pm @@ -0,0 +1,1200 @@ +# $Id: ParamList.pm,v 1.11 2007/08/24 15:10:13 faeder Exp $ + +package ParamList; + +# pragmas +#use strict; +#use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; + +# XML Modules +use XMLReader; + +# BNG Modules +use Param; +use Expression; +use BNGUtils("isReal","send_warning"); + + + +# Members +struct ParamList => +{ + Parent => 'ParamList', + Array => '@', + Hash => '%', + Unchecked => '@' +}; + + +### +### +### + + + +sub copyConstant +{ + my $plist = shift @_; + + my $plist_copy = ParamList::new(); + foreach my $param ( @{$plist->Array} ) + { + next unless ($param->Type eq 'Constant' or $param->Type eq 'ConstantExpression' ); + my $param_copy = $param->copyConstant( $plist ); + $plist_copy->add( $param_copy ); + } + + # check and sort paramlist + if ( my $err = $plist_copy->check() ) { print "complain about parameter check\n"; return undef; } + if ( my $err = $plist_copy->sort() ) { print "complain about parameter sort\n"; return undef; } + + return $plist_copy; +} + + + +### +### +### + + + +sub getNumParams +{ + my $plist = shift; + return scalar @{$plist->Array}; +} + +sub size +{ + my $plist = shift; + return scalar @{$plist->Array}; +} + + +### +### +### + + + +# Lookup a parameter by name. +# Returns reference to parameter, if found. +# Otherwise returns undefined. +# +# ($param, $err) = $plist->lookup($name); +sub lookup +{ + my $plist = shift @_; + my $name = shift @_; + + my $param; + if ( exists $plist->Hash->{$name} ) + { + return $plist->Hash->{$name}, ""; + } + elsif ( defined $plist->Parent ) + { + return $plist->Parent->lookup($name), ""; + } + else + { + return undef, "Parameter $name not defined"; + } +} + + +### +### +### + + +sub getChildList +{ + my $plist = shift; + + my $child = ParamList::new(); + $child->Parent( $plist ); + + return $child; +} + + +### +### +### + + + + +# Find an un-used name in the parameter list +# that begins with "basename". +# Don't put the name in the list yet! +sub getName +{ + my $plist = shift; + my $basename = (@_) ? shift : "k"; + + my $name; + # Find unused name + my $index = 1; + while (1) + { + my ( $param, $err ) = $plist->lookup( "${basename}_${index}" ); + last unless $param; + ++$index; + } + $name = "${basename}_${index}"; + return $name; +} + + + +### +### +### + + + +sub evaluate +{ + my $plist = shift @_; + my $name = shift @_; + my $args = @_ ? shift @_ : []; + my $level = @_ ? shift @_ : 0; + + my ($param,$err) = $plist->lookup($name); + if (defined $param) + { + # evaluate the parameter and return value + return $param->evaluate($args, $plist, $level + 1); + } + elsif ( isReal($name) ) + { + # in a few cases, a simple number may appear where a parameter name is expected + # (e.g. Concentration). In these cases, just return the value. + return $name; + } + else + { + print "$name is not a valid number or parameter."; + return undef; + } +} + + + +### +### +### + + + +# parse parameter from a BNGL string +sub readString +{ + my $plist = shift @_; + my $string = shift @_; + my $allow_undefined = @_ ? shift @_ : 0; + + my $sptr = \$string; + my ($name, $val); + + # Remove leading whitespace + $$sptr =~ s/^\s*//; + + # Remove leading numeric index, if any + $$sptr =~ s/^\d+\s+//; # Can't deprecate this because indices used in NET files + + # Remove leading label, if any + if ( $$sptr =~ s/^(\w+)\s*:\s+// ) + { + # Check label for leading number + my $label = $1; + if ($label =~ /^\d/) { return "Syntax error (label begins with a number) at '$label'"; } + } + + # Check name for leading number + my $sptr_left = $$sptr; + unless ( $sptr_left =~ s/^([A-Za-z_]\w*)// ) + { + return "Syntax error (parameter name begins with a number) at '$$sptr'"; + } + + # Convert non assignment format to assignment + unless ( $$sptr =~ /^\w+\s*=/ ) + { + unless ( $$sptr =~ s/^(\w+)\s*(.+)/$1=$2/ ) + { + return "Invalid parameter declaration $$sptr: format is [index] name[=]Expression"; + } + } + + # Read expression + my $expr = Expression->new(); + $expr->setAllowForward(1); + if ( my $err = $expr->readString($sptr,$plist) ) { return $err; } + + # string should be empty now. + if ($$sptr) { return "Syntax error (invalid trailing characters) at $$sptr"; } + $expr->setAllowForward(0); + + return ''; +} + + +### +### +### + + +# parse parameters from XML file +sub readXML +{ + my $plist = shift @_; + my $xml = shift @_; + my $allow_overwrite = @_ ? shift @_ : 0; + my $verbose = @_ ? shift @_ : 0; + + # error message + my $err; + # counters + my $n_pars_new = 0; + my $n_pars_redef = 0; + + my $param_array = $xml->getParameters(); + foreach my $param_hash ( @$param_array ) + { + (my $param, $err) = Parameter->readXML($param_hash, $plist); + if ($err) { return $err; } + + # lookup parameter name + (my $old_param, $err) = $plist->lookup($param->Name); + if ($err) { return $err; } + + # add parameter to Plist + if ( defined $old_param and defined $old_param->Expr ) + { # if a parameter with this name is already defined.. + if ($allow_overwrite) + { # ..copy new param definition over old_param + %$old_param = %$param; + undef %$param; + $param = $old_param; + ++$n_pars_redef; + } + else + { # redefining parameters is not allowed + $err = "Parameter->readXML: attempt to redefine parameter $name is not allowed"; + return $err; + } + } + else + { + # add to plist array, unless type is Local or RRef + unless ( $param->Type eq 'Local' or $param->Type eq 'RRef' ) + { # add param to Plist Array + push @{$plist->Array}, $param; + # add param to unchecked list + push @{$plist->Unchecked}, $param; + } + # add param to Plist hash + $plist->Hash->{ $param->Name } = $param; + # increment counter + ++$n_pars_new; + } + } + + if ($verbose) + { # tell user how many parameters were defined or redefined + print sprintf( "Parameter->readXML: read %d new parameters and redefined %d parameters.\n", $n_pars_new, $n_pars_redef ); + } + + return undef; +} + + + +### +### +### + + + +# add parameter object to list, or overwrite exisitng parameter +sub add +{ + use strict; + use warnings; + + my $plist = shift @_; + my $param = shift @_; + my $no_overwrite = @_ ? shift @_ : 0; + my $global = @_ ? shift @_ : 0; + + #printf "ParamList->add( %s, %d, %d )\n", $param->Name, $no_overwrite, $global; + + if ($global) + { # try to add to parent + if ( defined $plist->Parent ) + { return $plist->Parent->add( $param, $no_overwrite, $global ); } + } + + # Find existing parameter + (my $old_param) = $plist->lookup( $param->Name ); + + # Is this a new parameter definition or a redefinition? + if ( defined $old_param ) + { # overwriting exisitng parameter! + if ( $no_overwrite ) + { return sprintf "Redefining existing parameter '%s' is not permitted", $param->Name; } + + # check if new param has type Local or RRef + if ( $param->Type eq 'Local' or $param->Type eq 'RRef' ) + { + return sprintf( "Redefining non-local parameter '%s' as a local parameter is not permitted", + $param->Name ); + } + + # find old parameter in array + for ( my $idx = 0; $idx < @{$plist->Array}; ++$idx ) + { + my $old_param = $plist->Array->[$idx]; + if( $old_param->Name eq $param->Name ) + { # replace old parameter in array with new parameter + $plist->Array->[$idx] = $param; + # add this to list of parameters to check + push @{$plist->Unchecked}, $param; + # exit loop + last; + } + } + } + else + { # this is a new parameter. + # add to array unless the type is local + unless ( $param->Type eq 'Local' or $param->Type eq 'RRef' ) + { + push @{$plist->Array}, $param; + push @{$plist->Unchecked}, $param; + } + } + + # always add new parameter to lookup table + $plist->Hash->{ $param->Name } = $param; + # all done + return undef; +} + + +# ParamList->set( name, expression ) creates a parameter object from a name and an expression (or reference) +# and then adds the parameter to the list. By default, allows previously defined variable to be overwritten. +# Use $no_overwrite=1 to prevent this. +sub set +{ + my $plist = shift @_; + my $name = shift @_; + my $rhs = @_ ? shift @_ : ''; # this is the expression! + my $no_overwrite = @_ ? shift @_ : 0; + my $type = @_ ? shift @_ : ''; # Overrides derived type of rhs + my $ref = @_ ? shift @_ : ''; # Reference to Function or Observable + my $global = @_ ? shift @_ : 0; # add parameter to top plist + + if ($global) + { # find top plist + while (defined $plist->Parent) + { + $plist = $plist->Parent; + } + } + + # Find existing parameter + my ($param,$err)= $plist->lookup($name); + # or add new parameter to array + unless (defined $param) + { + #print "Adding parameter $name\n"; + $param = Param->new( Name=>$name ); + # add to array, unless Local or RRef + unless ( $type eq 'Local' or $type eq 'RRef' ) + { push @{$plist->Array}, $param; } + # add to hash + $plist->Hash->{$name} = $param; + # Add parameter to list of parameters to be checked + unless ( $type eq 'Local' or $type eq 'RRef' ) + { push @{$plist->Unchecked}, $param; } + # Return leaving param unset if no rhs +# if ($rhs eq '') +# { +# return ''; +# } + } + + # Return leaving param unset if no rhs + if ($rhs eq '') + { + return ''; + } + +# if ($param->Expr ne '') + if (defined $param->Expr) + { + if ($no_overwrite) + { return "Changing value of previously defined variable '$name' is not allowed"; } + else + { send_warning( "Changing value of previously defined variable '$name'" ); } + } + + # Handle scalar (string) argument (probably from setParameter) + if ( ref \$rhs eq 'SCALAR' ) + { + my $expr = Expression->new( Type=>'NUM', Arglist=>[$rhs] ); + $rhs = $expr; + } + + # Set Param->Expression + $param->Expr($rhs); + + # Set Param->Type + if ($type ne '') + { + $param->setType($type); + # Set reference + if ($ref) + { $param->Ref($ref); } + elsif ( $type eq 'Function' ) + { + # create a function out of the RHS expression + my $fun = Function->new(); + $fun->Name($param->Name); + $fun->Expr($param->Expr); + # look for variables with expression + my $vhash = $param->Expr->getVariables($plist); + # find local variables and assign as function arguments + my @args = keys %{$vhash->{Local}}; + $fun->Args([@args]); + # finally, point param Ref field to this function + $param->Ref($fun); + } + } + elsif ($rhs->Type eq 'NUM') + { + $param->setType('Constant'); + } + else + { + # Get hash of variables reference in Expr + my $vhash = $param->Expr->getVariables($plist); + # If expression has undefined parameter types make it a 'Function' type to be safe + if ( exists $vhash->{'Observable'} || exists $vhash->{'Function'} || exists $vhash->{'UNDEF'} ) + { + $param->setType('Function'); + my $fun= Function->new(); + $fun->Name($param->Name); + $fun->Expr($param->Expr); + my @args = keys %{$vhash->{Local}}; + $fun->Args([@args]); + $param->Ref($fun); + } + elsif ( $vhash->{'Constant'} or $vhash->{'ConstantExpression'} ) + { + $param->setType('ConstantExpression'); + } + else + { + # Expression contains only number arguments + $param->setType('Constant'); + } + } + + return ''; +} + + + +### +### +### + + + +sub toString +{ + my $plist = shift; + + my $out = ''; + foreach my $param ( @{$plist->Array} ) + { + $out .= sprintf "Parameter %s=%s\n", $param->Name, $param->toString($plist); + } + return $out; +} + + + +### +### +### + + + +# This serves an input file in SSC which contains information corresponding to our parameters block in BNG +sub writeSSCcfg +{ + my $plist = shift; + + my $out = "# begin parameters\n"; + my $iparam = 1; + foreach my $param ( @{$plist->Array} ) + { + my $type = $param->Type; + next unless ( $type =~ /^Constant/ ); + $out .= " " . $param->Name . " = "; + $out .= $param->evaluate([],$plist) . "\n"; + ++$iparam; + } + $out .= "# end parameters\n"; + + return $out; +} + + + +### +### +### + + + +sub writeBNGL +{ + my $plist = shift @_; + my $user_params = @_ ? shift @_ : { 'pretty_formatting'=>0, 'evaluate_expressions'=>0 }; + + # find longest parameter name + my $max_length = 0; + foreach my $param (@{$plist->Array}) + { + $max_length = ($max_length >= length $param->Name) ? $max_length : length $param->Name; + } + + # now write parameter strings + my $iparam = 1; + my $out .= "begin parameters\n"; + foreach my $param (@{$plist->Array}) + { + next unless ( $param->Type =~ /^Constant/ ); + + if ( $user_params->{'pretty_formatting'} ) + { # no parameter index + $out .= ' '; + } + else + { # include index + $out .= sprintf "%5d ", $iparam; + } + + $out .= sprintf "%-${max_length}s ", $param->Name; + + if ( $user_params->{'evaluate_expressions'} ) + { # evaluate expression (return a number) + $out .= $param->evaluate([], $plist); + } + else + { # write parameter expression as a string + $out .= $param->toString($plist); + + } + + if ( $user_params->{'pretty_formatting'} ) + { # no parameter type + $out .= "\n"; + } + else + { # include parameter type + $out .= " # " . $param->Type . "\n"; + } + + ++$iparam; + } + $out .= "end parameters\n"; + + return $out; +} + + + +### +### +### + + + +sub writeFunctions +{ + my $plist = shift @_; + my $user_params = @_ ? shift @_ : { 'pretty_formatting'=>0 }; + + my $max_length = 0; + if ( $user_params->{pretty_formatting} ) + { + # find longest function name + foreach my $param ( @{$plist->Array} ) + { + my $type= $param->Type; + next unless ( $param->Type eq 'Function' ); + + my $string = $param->Ref->toString( $plist, 1); + $string =~ /\=/g; + $max_length = ( pos $string > $max_length ) ? pos $string : $max_length; + } + } + + my $out = "begin functions\n"; + my $iparam=1; + foreach my $param ( @{$plist->Array} ) + { + my $type= $param->Type; + next unless ( $param->Type eq 'Function' ); + + if ( $user_params->{'pretty_formatting'} ) + { # no function index + $out .= ' ' . $param->Ref->toString( $plist, 1, $max_length) . "\n"; + } + else + { # include function index + next if ( $param->Ref->checkLocalDependency($plist) ); + $out .= sprintf "%5d", $iparam; + $out .= ' ' . $param->Ref->toString( $plist, 0) . "\n"; + } + ++$iparam; + } + $out.="end functions\n"; + + # Don't output null block + if ( $iparam==1 ){ $out = ''; } + + return $out; +} + + + +### +### +### + + + +sub copyFunctions +{ + my $plist = shift; + + my $fcn_copies = []; + foreach my $param ( @{$plist->Array} ) + { + if ( $param->Type eq 'Function' ) + { + # arguments are: parameter list, level, same_name + my ($fcn_copy,$err) = $param->Ref->clone( $plist, 0, 1 ); + push @$fcn_copies, $fcn_copy; + } + } + + return $fcn_copies; +} + + + +### +### +### + + + +# Delete a parameter from the ParamList by name +sub deleteLocal +{ + my $plist = shift; + my $pname = shift; + + # Find parameter + my ($param,$err) = $plist->lookup($pname); + if ($err) { return($err); } + + # check that this is a local type + if ($param->Type ne 'Local') { return "Parameter $pname is not a local parameter"; } + + # remove param from lookup hash + delete $plist->Hash->{$pname}; + + # undefine parameter object + %{$param} = (); + $param = undef; + + return ''; +} + + + +### +### +### + + + +# Delete a parameter from the ParamList by name +sub deleteParam +{ + my $plist = shift; + my $pname = shift; + + # Find parameter + my ($param,$err) = $plist->lookup($pname); + if ($err) { return($err); } + + # remove param from lookup hash + delete $plist->Hash->{$pname}; + + # remove param from array (expensive) + my $index = @{$plist->Array}; + while ($index > 1) + { + --$index; + if ( $param == $plist->Array->[$index] ) + { + splice( @{$plist->Array}, $index, 1); + last; + } + } + + # remove param from unchecked (expensive) + $index = @{$plist->Unchecked}; + while ($index > 1) + { + --$index; + if ( $param == $plist->Unchecked->[$index] ) + { + splice( @{$plist->Unchecked}, $index, 1); + } + } + + # undefine parameter object + undef %{$param}; + $param = undef; + + return ''; +} + + + +### +### +### + + + +# check the parameter list undefined or cyclic dependency +sub check +{ + my $plist = shift; + my $err = ''; + + foreach my $param (@{$plist->Unchecked}) + { + # Check that variable has defined value + #printf "Checking if parameter %s is defined.\n", $param->Name; + unless ( $param->Type ) + { + $err= sprintf "Parameter '%s' is referenced but not defined", $param->Name; + last; + } + } + if ($err) { return ($err) }; + + foreach my $param ( @{$plist->Unchecked} ) + { + #printf "Checking parameter %s for cycles.\n", $param->Name; + # Check that variable doesn't have cylic dependency + (my $dep, $err) = ($param->Expr->depends( $plist, $param->Name )); + if ($dep) + { + $err= sprintf "Parameter %s has a dependency cycle %s", $param->Name, $param->Name.'->'.$dep; + last; + } + } + + # Reset list of Unchecked parameters if all parameters passed checks. + unless ( $err ) + { + undef @{$plist->Unchecked}; + #printf "Unchecked=%d\n", scalar(@{$plist->Unchecked}); + } + return ($err); +} + + + +### +### +### + + + +# sort the Array of parameters by dependency +{ + my $plist; + my $err; + sub sort + { + $plist = shift; + $err = ''; + + $plist->Array( [sort by_depends @{$plist->Array}] ); + return($err); + } + + sub by_depends + { + (my $dep_a, $err) = $a->Expr->depends( $plist, $b->Name ); + if ($err) + { #printf "$err %s %s\n", $a->Name, $b->Name; + return(0); + } + + if ($dep_a) + { #printf "%s depends on %s\n", $a->Name, $b->Name; + return(1); + } + + (my $dep_b, $err) = $b->Expr->depends( $plist, $a->Name ); + if ($err) + { + return(0); + } + + if ($dep_b) + { #printf "%s depends on %s\n", $b->Name, $a->Name; + return(-1); + } + + #printf "%s and %s are independent\n", $a->Name, $b->Name; + return(0); + } +} + + + +### +### +### + + + +# Assign indices to Parameters. BNG doesn't use this, but it's helpful +# for writing network models in vector form. +# NOTE: Constant and ConstantExpression types are indexed separately +# from Observable types. Function and Local types not indexed. +sub indexParams +{ + my $plist = shift; + my $err; + + # check parameter list for undefined and cyclic dependency + ($err) = $plist->check(); + if ( $err ) { return ( undef, $err) }; + + # sort paramlist by dependency! + ($err) = $plist->sort(); + if ( $err ) { return ( undef, $err) }; + + # index parameter types + my $n_expressions = 0; + my $n_observables = 0; + + # loop through parameters and generate + foreach my $param ( @{ $plist->Array } ) + { + my $type = $param->Type; + my $expr = $param->Expr; + if ( $type eq 'Constant') + { + $param->Index( $n_expressions ); + $param->CVodeRef( "NV_Ith_S(expressions,$n_expressions)" ); + ++$n_expressions; + } + elsif ( $type eq 'ConstantExpression' ) + { + $param->Index( $n_expressions ); + $param->CVodeRef( "NV_Ith_S(expressions,$n_expressions)" ); + ++$n_expressions; + } + elsif ( $type eq 'Observable' ) + { + $param->Index( $n_observables ); + $param->CVodeRef( "NV_Ith_S(observables,$n_observables)" ); + ++$n_observables; + } + else + { + $param->Index( undef ); + $param->CVodeRef( '' ); + } + } + + return ($err); +} + + + +### +### +### + + + +# return a string with CVode expression defintions. +# Call "indexParams" before this! +sub getCVodeExpressionDefs +{ + my $plist = shift; + + # !!! Assume that parameter list is checked and sorted by dependency !!! + + # expression definition string + my $expr_defs = ''; + # to hold errors.. + my $err; + # count constants + my $n_constants = 0; + # size of the indent + my $indent = ' '; + + # loop through parameters and generate + foreach my $param ( @{ $plist->Array } ) + { + # get type + my $type = $param->Type; + if ( $type eq 'Constant') + { + # constants are defined in terms of the input parameters + $expr_defs .= $indent . $param->getCVodeName() . " = parameters[$n_constants];\n"; + ++$n_constants; + } + elsif ( $type eq 'ConstantExpression' ) + { + # constant expressions are defined in terms of other expressions + $expr_defs .= $indent . $param->getCVodeName() . " = " . $param->Expr->toCVodeString( $plist ) . ";\n"; + } + } + + return ($expr_defs, $err); +} + + + +### +### +### + + + +# return a string with Matlab expression defintions. +# Call "indexParams" before this! +sub getMatlabExpressionDefs +{ + my $plist = shift; + + # !!! Assume that parameter list is checked and sorted by dependency !!! + + # expression definition string + my $expr_defs = ''; + # to hold errors.. + my $err; + # count constants + my $n_constants = 0; + # size of the indent + my $indent = ' '; + # matlab array index offset + my $offset = 1; + + # loop through parameters and generate + foreach my $param ( @{ $plist->Array } ) + { + # get type + my $type = $param->Type; + if ( $type eq 'Constant') + { + # constants are defined in terms of the input parameters + $expr_defs .= $indent . $param->getMatlabName() . " = parameters(" . ($n_constants + $offset) . ");\n"; + ++$n_constants; + } + elsif ( $type eq 'ConstantExpression' ) + { + # constant expressions are defined in terms of other expressions + $expr_defs .= $indent . $param->getMatlabName() . " = " . $param->Expr->toMatlabString( $plist ) . ";\n"; + } + } + + return ($expr_defs, $err); +} + + + +### +### +### + + + +# return a string with CVode observable defintions. +sub getCVodeObservableDefs +{ + my $plist = shift; + + # expression definition string + my $obsrv_defs = ''; + # to hold errors.. + my $err; + # size of the indent + my $indent = ' '; + + # loop through parameters and generate observable definitions + foreach my $param ( @{ $plist->Array } ) + { + if ( $param->Type eq 'Observable') + { + my $obsrv = $param->Ref; + # constants are defined in terms of the input parameters + $obsrv_defs .= $indent . $param->getCVodeName() . " = " . $obsrv->toCVodeString($plist) . ";\n"; + } + } + + return ($obsrv_defs, $err); +} + + + +### +### +### + + + +# return a string with Matlab observable defintions. +sub getMatlabObservableDefs +{ + my $plist = shift; + + # expression definition string + my $obsrv_defs = ''; + # to hold errors.. + my $err; + # size of the indent + my $indent = ' '; + + # loop through parameters and generate observable definitions + foreach my $param ( @{ $plist->Array } ) + { + if ( $param->Type eq 'Observable') + { + my $obsrv = $param->Ref; + # constants are defined in terms of the input parameters + $obsrv_defs .= $indent . $param->getMatlabName() . " = " . $obsrv->toMatlabString($plist) . ";\n"; + } + } + + return ($obsrv_defs, $err); +} + + + +### +### +### + + + +# get names of constnat parameters and default values in a string that define +# matlab arrays +sub getMatlabConstantNames +{ + my $plist = shift @_; + + my $err; + + my @default_values = (); + my @constant_names = (); + + # loop through parameters and generate names and values for constants + foreach my $param ( @{ $plist->Array } ) + { + if ( $param->Type eq 'Constant') + { + push @default_values, $param->evaluate([], $plist); + push @constant_names, "'" . $param->Name . "'"; + } + } + + return ( join(', ', @constant_names), join(', ', @default_values), $err ); +} + + + +### +### +### + + + +# get names of observables for matlab +sub getMatlabObservableNames +{ + my $plist = shift; + + my $err; + + my @observable_names = (); + # loop through params and find observables + foreach my $param ( @{ $plist->Array } ) + { + if ( $param->Type eq 'Observable') + { + push @observable_names, "'" . $param->Name . "'"; + } + } + + return ( join(', ', @observable_names), $err ); +} + + + +### +### +### + + + +# count the number of parameters with a type +sub countType +{ + my $plist = shift; + my $type = shift; + + my $count = 0; + foreach my $param ( @{$plist->Array} ) + { + ++$count if ( $param->Type eq $type ); + } + return $count; +} + + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Population.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Population.pm new file mode 100644 index 000000000..aa56c8f9f --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Population.pm @@ -0,0 +1,68 @@ +package Population; +# an object for managing population species: +# maps a species' graph to its representative population molecule + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use BNGUtils; +use Molecule; +use SpeciesGraph; +use Species; +use RxnRule; +use BNGModel; + + + + +struct Population => +{ + SpeciesGraph => 'SpeciesGraph', + Population => 'SpeciesGraph', + MappingRule => 'RxnRule' +}; + +## +## + +sub newPopulation +{ + # get input arguments + my ($string, $model, $index) = @_; + + # define return arguments + my $err = undef; + my $pop = undef; + + # parse population mapping rule + my $rr; + ($err, $rr) = RxnRule::newPopulationMappingRule( $string, $model ); + if ($err) { return $err, $pop; } + + unless ( defined $rr->Name ) + { # give map rule a name + $rr->Name( '_MapRule' . $index ); + } + + # define population + $pop = Population->new( SpeciesGraph=>$rr->Reactants->[0], Population=>$rr->Products->[0], MappingRule=>$rr ); + + # create species object to go along with this population + my $spec = Species->new( SpeciesGraph=>$pop->SpeciesGraph, Concentration=>0, Index=>$index, RulesApplied=>0, ObservablesApplied=>0 ); + $pop->SpeciesGraph->Species($spec); + + # return normally + return ($err, $pop); +}; + + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/PopulationList.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/PopulationList.pm new file mode 100644 index 000000000..45599e578 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/PopulationList.pm @@ -0,0 +1,92 @@ +package PopulationList; +# a class for managing a list of populations + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use BNGUtils; +use Molecule; +use SpeciesGraph; +use RxnRule; +use BNGModel; +use Population; + + + + +struct PopulationList => +{ + List => '@', + MapSpecies => '%', # map species labels to population labels (mostly for checking if species is already mapped) + MapPopulations => '%' # map population labels to species labels (mostly for checking if population is already target of map) +}; + + +# read string that defines a population mapping and add population to list +sub readString +{ + # get input arguments + my $pop_list = shift; + my $string = shift; + my $model = shift; + + # define return arguments + my $err; + my $pop; + + # parse string and get population object + ($err,$pop) = Population::newPopulation( $string, $model, scalar @{$pop_list->List} ); + if ($err) { return $err; } + + + # make sure population mapping is unique! + my $species_label = $pop->SpeciesGraph->StringExact; + my $population_label = $pop->Population->StringExact; + + + # check if this species was already mapped to a population + if ( exists $pop_list->MapSpecies->{$species_label} ) + { + $err = "Species with label '$species_label' is already mapped to a population object"; + return $err; + } + + # check if some other species is mapped to this population + if ( exists $pop_list->MapPopulations->{$population_label} ) + { + $err = "Population with label '$population_label' is already the target of a mapping"; + return $err; + } + + # add this population to the list + push @{$pop_list->List}, $pop; + $pop_list->MapSpecies->{$species_label} = $population_label; + $pop_list->MapPopulations->{$population_label} = $species_label; + + # return normally + return $err; +} + + + +### +### +### + + + +sub getNumPopulations +{ + my $pop_list = shift; + return scalar @{$pop_list->List}; +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RateLaw.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RateLaw.pm new file mode 100644 index 000000000..fd9ea63f3 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RateLaw.pm @@ -0,0 +1,1393 @@ +package RateLaw; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; +use Scalar::Util ("looks_like_number"); +use Carp qw(cluck); + +# BNG Modules +use BNGUtils; +use SpeciesGraph; +use Expression; + +# Class definition +struct RateLaw => +{ + Type => '$', # Ele, Sat, Hill, MM, Arrhenius, Function, FunctionProduct + Constants => '@', # If function, first constant is the function name and the following are local args + Factor => '$', # Statistical or Multiplicity factor + TotalRate => '$', # If true, this ratelaw specifies the Total reaction rate. + # If false (default), the ratelaw specifies a Per Site reaction rate. + LocalRatelawsHash => '%', # A map from locally-evaluated ratelaw "fingerprints" and instances of those ratelaws. + # This allows for efficient reuse of local ratelaws. +}; + + + +# track total number of ratelaws +my $n_RateLaw = 0; + + + +### +### +### + + +sub copy +{ + my $rl = shift @_; + my $rl_copy = RateLaw->new( Type=>$rl->Type, Constants=>[@{$rl->Constants}], Factor=>$rl->Factor, TotalRate=>$rl->TotalRate ); + #%{$rl_copy->LocalRatelawsHash} = %{$rl_copy->LocalRatelawsHash}; + #%{$rl_copy->LocalRatelawsHash} = %{$rl_copy->LocalRatelawsHash}; + ++$n_RateLaw; + return $rl_copy; +} + + + +### +### +### + + +# Two basic formats are possible +# [stat_factor*]rate_constant_forward +# or +# [stat_factor*]rate_law_type(rate_constant1,...,rate_constantN) + +# create a new ratelaw from a BNGL string +sub newRateLaw +{ + my $strptr = shift @_; + my $model = shift @_; + my $totalRate = @_ ? shift @_ : 0; + my $reactants = @_ ? shift @_ : undef; + my $basename = @_ ? shift @_ : "_rateLaw"; + + my $string_left = $$strptr; + my $name; + my $rate_law_type; + my $rate_fac = 1; + my @rate_constants = (); + my $param; + my $err; + + # if totalRate, we need to force expression into a function, + # even if it's a constant function. + my $force_fcn = $totalRate ? 1 : 0; + + # Determine type of RateLaw + if ( $string_left =~ s/^(Sat|MM|Hill)\(// ) + { # TODO: convert Sat, MM and Hill into regular functions? + $rate_law_type = $1; + + if ($totalRate) { return undef, "TotalRate keyword is not compatible with $rate_law_type type RateLaw."; } + # Validate remaining rate constants + my $found_end = 0; + while ( $string_left =~ s/^(\w+)\s*// ) + { + my $rc = $1; + ($param, $err) = $model->ParamList->lookup($rc); + if ($err) { return '', $err; } + push @rate_constants, $rc; + next if ($string_left =~ s/^,\s*//); + if ($string_left =~ s/\)//) { $found_end=1; } + } + unless ($found_end) { return undef, "RateLaw not terminated at $string_left"; } + } + elsif ( $string_left =~ s/^FunctionProduct\(\s*// ) + { + # Ratelaw is defined by a product of two local functions: + # each local function in the product may depend on (at most) one reactant. + + $string_left =~ s/^"([^"]+)"\s*,\s*//; + my $expr_string_1 = $1; + + $string_left =~ s/^"([^"]+)"\s*\)\s*//; + my $expr_string_2 = $1; + + # Read function 1 + my $expr1 = Expression->new(); + $err = $expr1->readString( \$expr_string_1, $model->ParamList ); + if ($err) { return '', $err } + # get name for ratelaw + my $name1 = $expr1->getName( $model->ParamList, "_localFuncL", $force_fcn ); + # retreive param with this name + (my $param1, $err) = $model->ParamList->lookup($name1); + if ($err) { return undef, $err; } + + # Read function 2 + my $expr2 = Expression->new(); + my $err = $expr2->readString( \$expr_string_2, $model->ParamList ); + if ($err) { return '', $err } + # get name for ratelaw + my $name2 = $expr2->getName( $model->ParamList, "_localFuncR", $force_fcn ); + # retreive param with this name + (my $param2, $err) = $model->ParamList->lookup($name2); + if ($err) { return undef, $err; } + + # set ratelaw type + $rate_law_type = "FunctionProduct"; + # constants are: fcn name 1, fcn name 2, array of fcn1 args, array of fcn2 args + my $args1 = ($param1->Type eq "Function") ? [@{$param1->Ref->Args}] : []; + my $args2 = ($param1->Type eq "Function") ? [@{$param2->Ref->Args}] : []; + + push @rate_constants, ($name1, $name2, $args1, $args2 ); + } + elsif ( $string_left =~ s/^Arrhenius\(\s*// ) + { + if ($totalRate) { return undef, "TotalRate keyword is not compatible with Arrhenius type RateLaw."; } + + $rate_law_type = "Arrhenius"; + + # extract phi term + my $phi_expr = Expression->new(); + $err = $phi_expr->readString( \$string_left, $model->ParamList, "," ); + if ($err) { return undef, "Unable to parse Arrhenius ratelaw (expecting phi string): $err"; } + my $phi_name = $phi_expr->getName( $model->ParamList, "_Aphi_" ); + (my $phi_param, $err) = $model->ParamList->lookup($phi_name); + if ($err) { return undef, $err; } + + # remove separating comma and quotes + $string_left =~ s/^\s*,\s*//; + + # extract activation energy expression + my $actE_expr = Expression->new(); + $err = $actE_expr->readString( \$string_left, $model->ParamList ); + if ($err) { return undef, "Unable to parse Arrhenius ratelaw (expecting activation energy string): $err"; } + my $actE_name = $actE_expr->getName( $model->ParamList, "_AEact0_" ); + (my $actE_param, $err) = $model->ParamList->lookup($actE_name); + if ($err) { return undef, $err; } + + # remove trailing parens + $string_left =~ s/^\s*\)\s*//; + + # put name of rate parameter (or fcn) on the constants array + push @rate_constants, $phi_name, $actE_name; + if ($actE_param->Type eq "Function") + { push @rate_constants, @{$actE_param->Ref->Args}; } + } + elsif ( $string_left =~ /\S+/ ) + { + # Handle expression for rate constant of elementary reaction + # Read expression + my $expr = Expression->new(); + $expr->setAllowForward(1); # don't complain if expression refers to undefined parameters + $err = $expr->readString( \$string_left, $model->ParamList, "," ); + if ($err) { return '', $err; } + $expr->setAllowForward(0); + + # get name for ratelaw + my $name = $expr->getName( $model->ParamList, $basename, $force_fcn ); + # retreive param with this name + (my $param, $err) = $model->ParamList->lookup($name); + if ($err) { return '', $err; } + + my @local_args = (); + # determine ratelaw type + if (defined $param->Type) + { + if ( $param->Type eq "Constant" or $param->Type eq "ConstantExpression" ) + { # this is an elementary expression + $rate_law_type = "Ele"; + } + elsif ( $param->Type eq "Function" ) + { # this is a function expression.. + # check for local functions + if ( $totalRate and $expr->checkLocalDependency($model->ParamList) ) + { return undef, "TotalRate keyword is not compatible with local functions."; } + + $rate_law_type = "Function"; + push @local_args, @{$param->Ref->Args}; + } + else + { # we don't know how to handle this type of ratelaw + return undef, sprintf("Unable to construct Ratelaw with '%s' type parameter.", $param->Type); + } + } + else + { # this parameter is undefined, cannot determine the time + return undef, sprintf("Undefined parameter '%s' is referenced in Ratelaw.", $name); + } + + # put name of rate parameter (or fcn) on the constants array + push @rate_constants, $name, @local_args; + } + else + { # no ratelaw found + return undef, "No RateLaw supplied for Reaction Rule."; + } + + # Remove leading whitespace + $string_left =~ s/^\s*//; + # Done processing input string + $$strptr = $string_left; + + # Create new RateLaw object + my $rl = RateLaw->new( Type=>$rate_law_type, Constants=>[@rate_constants], TotalRate=>$totalRate, Factor=>$rate_fac ); + + # Validate rate law type + $err = $rl->validate($reactants,$model); + if ($err) { return undef, $err; } + + ++$n_RateLaw; + return $rl; +} + + +### +### +### + + +# Two basic formats are possible +# [stat_factor*]rate_constant +# or +# [stat_factor*]rate_law_name rate_constant1 rate_constant2 ... rate_constantN + +# create a new ratelaw from a .NET string +sub newRateLawNet +{ + my $strptr = shift @_; + my $plist = shift @_; + + my $string_left = $$strptr; + my $name; + my $rate_law_type; + my $rate_fac = 1; + my @rate_constants = (); + my $param; + my $err; + + # Find statistical factor for rate law + if ( $string_left =~ s/^([^*\s,]*)\*// ) + { + my $value; + ($param, $err) = $plist->lookup($1); + if ($param) + { + $value = $param->evaluate([], $plist); + } + else + { + unless (isReal($1)) + { return undef, "Coefficient for rate law ($1) must be a parameter or a real number"; } + + $value = $1; + } + $rate_fac = $value; + } + + # Get rate law type or name + if ( $string_left =~ s/^(\w+)\s*// ) + { $name = $1; } + else + { return undef, "Invalid rate law specification in $string_left"; } + + if ( $string_left =~ /^\S+/ ) + { + # Handle rate law type + $rate_law_type = $name; + + # Validate remaining rate constants + while ( $string_left =~ s/^(\w+)\s*// ) + { + my $rc = $1; + ( $param, $err ) = $plist->lookup($rc); + if ($err) { return ( '', $err ); } + push @rate_constants, $rc; + } + + if ( $string_left =~ /\S+/ ) + { return undef, "Invalid rate law syntax in $string_left"; } + } + else + { + if ( looks_like_number($name) ) + { # treat as a raw number + $rate_law_type = "Ele"; + push @rate_constants, $name; + } + else + { # look up parameter + ($param, $err) = $plist->lookup($name); + if ($err) { return undef, $err; } + + # determine ratelaw type + if ( $param->Type =~ /^Constant/ ) + { # this is an elementary expression + $rate_law_type = "Ele"; + } + else + { # this is a function + $rate_law_type = "Function"; + } + # TODO: handling for type "FunctionProduct" + + + # put name of rate parameter (or fcn) on the constants array + push @rate_constants, $name; + } + } + + # Remove leading whitespace + $string_left =~ s/^\s*//; + # Done processing input string + $$strptr = $string_left; + + # Create new RateLaw object + my $rl = RateLaw->new( Type=>$rate_law_type, Constants=>[@rate_constants], TotalRate=>0, Factor=>$rate_fac ); + + # Validate rate law type + $err = $rl->validate(); + if ($err) { return undef, $err; } + + ++$n_RateLaw; + return $rl; +} + + +### +### +### + + +# evaluate the RateLaw for the local reaction context +# +# things to accomplishs: +# (1) evaluate local functions +# (2) compute delta G contribution (energyBNGL) +# +# This method fingerprints and caches local ratelaws for efficient re-use +# +# $local_rl = $rl->evaluate_local( $rxn, $ref_map, $model ) +sub evaluate_local +{ + my ($rl, $rxn, $ref_map, $model) = @_; + + my $err; + my $local_rl = $rl; + if ($rl->Type eq "Arrhenius" ) + { + # TODO: verify that phi is a constant expression! (do this is ratelaw verify?) + # evaluate activation energy in local context and get activation energy fingerprint + my $local_expr; + my $lfcn_fingerprint; + my ($param) = $model->ParamList->lookup($rl->Constants->[1]); + if (defined $param and $param->Type eq "Function") + { + my $fcn = $param->Ref; + if ( $fcn->checkLocalDependency($model->ParamList) ) + { + # evaluate function locally + my @local_args = ( $fcn->Name, map {$ref_map->{$_}} @{$fcn->Args} ); + my $expr = Expression->new(Type=>"FunctionCall", Arglist=>[@local_args]); + $local_expr = $expr->evaluate_local($model->ParamList); + + # add to localfunc string to fingerprint + $lfcn_fingerprint = $rl->Constants->[0] . "," . $local_expr->toString($model->ParamList, 0, 2); + } + else + { # add to localfunc string to fingerprint + $lfcn_fingerprint = $rl->Constants->[0] . "," . $fcn->Name; + } + } + else + { # no local context in this parameter, create + # add to localfunc string to fingerprint + $lfcn_fingerprint = $rl->Constants->[0] . "," . $rl->Constants->[1]; + } + + # get deltaG fingerprint + my $fingerprint = "dir=" . $rxn->RxnRule->Direction; + $fingerprint .= ";energy=" . $rl->get_deltaG_fingerprint( $rxn, $model->EnergyPatterns ); + # add localfcn to fingerprint + $fingerprint .= ";local=" . $lfcn_fingerprint; + + # lookup fingerprint in RateLaw hash + if ( exists $rl->LocalRatelawsHash->{$fingerprint} ) + { # fetch ratelaw with this fingerprint + $local_rl = $rl->LocalRatelawsHash->{$fingerprint}; + } + else + { + # building arrhenius expression.. + # 1) get baseline activation energy + my $arrhenius_expr; + if (defined $local_expr) + { $arrhenius_expr = $local_expr; } + else + { $arrhenius_expr = Expression::newNumOrVar( $rl->Constants->[1], $model->ParamList ); } + + # 2a) compute deltaG terms + my @deltaG_terms = (); + foreach my $epatt ( @{$model->EnergyPatterns} ) + { + (my $expr, $err) = $epatt->getDeltaEnergy( $rxn, $model->ParamList ); + if (defined $expr) + { push @deltaG_terms, $expr; } + } + # 2b) computer overall deltaG + my $deltaG_expr; + if (@deltaG_terms>1) + { $deltaG_expr = Expression::operate("+", [@deltaG_terms], $model->ParamList); } + elsif (@deltaG_terms==1) + { $deltaG_expr = $deltaG_terms[0]; } + + # 3) compute phi term + my $phi_expr; + if ($rxn->RxnRule->Direction==1) + { # forward rule: phi + $phi_expr = Expression::newNumOrVar( $rl->Constants->[0], $model->ParamList ); + } + elsif ($rxn->RxnRule->Direction==-1) + { # reverse rule: (phi-1). NOTE: we use (phi-1) rather than (1-phi) since dG(+) = -dG(-) + $phi_expr = Expression::newNumOrVar( $rl->Constants->[0], $model->ParamList ); + $phi_expr = Expression::operate( "-", [1, $phi_expr], $model->ParamList ); + } + else + { die "ERROR: invalid direction (must be 1 or -1)"; } + + # 4) computer total activation energy + if (defined $deltaG_expr) + { + my $phi_deltaG_expr = Expression::operate("*", [$phi_expr, $deltaG_expr], $model->ParamList); + $arrhenius_expr = Expression::operate("+", [$arrhenius_expr, $phi_deltaG_expr], $model->ParamList); + } + + # 5) get negative exponential + $arrhenius_expr = Expression::operate("-", [$arrhenius_expr], $model->ParamList); + $arrhenius_expr = Expression::operate("FunctionCall", ["exp", $arrhenius_expr], $model->ParamList); + + # get parameter name for new ratelaw expression (if required) + my $base_name = $rxn->RxnRule->Name; # base parameter name is the rule name + $base_name =~ s/[^\w]+//g; # remove non-word characters + my $local_name = $arrhenius_expr->getName( $model->ParamList, "_${base_name}_local" ); + (my $local_param, $err) = $model->ParamList->lookup($local_name); + unless (defined $local_param) { die "RateLaw::evaluate_local() - Some problem creating param name for local ratelaw ($err)"; } + + # create new ratelaw + my $rl_type = $local_param->Type eq "Function" ? "Function" : "Ele"; + $local_rl = RateLaw->new( Type=>$rl_type, Constants=>[$local_name], Factor=>$rl->Factor, TotalRate=>0 ); + ++$RateLaw::n_Ratelaw; + + # add this local ratelaw to the LocalRatelawsHash + $rl->LocalRatelawsHash->{$fingerprint} = $local_rl; + } + } + elsif ( $rl->Type eq "FunctionProduct" ) + { + # TODO: implement + die "Error in RateLaw->evaluate_local(): FunctionProduct type RateLaw is not yet supported!"; + } + elsif ( $rl->Type eq "Function" ) + { + # get parameter corresponding to ratelaw function + (my $rl_param) = $model->ParamList->lookup($rl->Constants->[0]); + unless ( $rl_param->Type eq 'Function' ) + { die "Error in RateLaw->evaluate_local(): cannot find parameter for functional RateLaw!"; } + + # get function object + my $fcn = $rl_param->Ref; + # check for local dependency + if ( $fcn->checkLocalDependency($model->ParamList) ) + { + # evaluate function locally + my @local_args = ( $fcn->Name, map {$ref_map->{$_}} @{$fcn->Args} ); + my $expr = Expression->new(Type=>"FunctionCall", Arglist=>[@local_args]); + my $local_expr = $expr->evaluate_local($model->ParamList); + #if (defined $conv_expr) + #{ $local_expr = Expression::operate("*", [$conv_expr, $local_expr], $model->ParamList); } + + # add to localfunc string to fingerprint + my $fingerprint = $local_expr->toString($model->ParamList, 0, 2); + + # lookup localfcn fingerprint in hash + if ( exists $rl->LocalRatelawsHash->{$fingerprint} ) + { # fetch the original localfcn + $local_rl = $rl->LocalRatelawsHash->{$fingerprint}; + } + else + { # build a new ratelaw + # get parameter name for new ratelaw expression (if required) + my $base_name = $rxn->RxnRule->Name; # base parameter name is the rule name + $base_name =~ s/[^\w]+//g; # remove non-word characters + my $local_name = $local_expr->getName( $model->ParamList, "_${base_name}_local" ); + (my $local_param, $err) = $model->ParamList->lookup($local_name); + unless (defined $local_param) { die "RateLaw::evaluate_local() - Some problem creating param name for local ratelaw ($err)"; } + + # create new ratelaw + my $rl_type = $local_param->Type eq "Function" ? "Function" : "Ele"; + $local_rl = RateLaw->new( Type=>$rl_type, Constants=>[$local_name], Factor=>$rl->Factor, TotalRate=>0 ); + ++$RateLaw::n_Ratelaw; + + # add this ratelaw to LocalRatelawsHash + $rl->LocalRatelawsHash->{$fingerprint} = $local_rl; + } + } + } + + return $local_rl; +} + + +### +### +### + + +sub get_deltaG_fingerprint +{ + my ($rl, $rxn, $epatts) = @_; + # gather stoichiometry of each energy pattern under this reaction + my ($err, $stoich); + my @fingerprint = (0) x @$epatts; + foreach my $ii (0 .. $#$epatts) + { ($fingerprint[$ii], $err) = $epatts->[$ii]->getStoich($rxn); } + # return fingerprint + return join(",", @fingerprint); +} + + +### +### +### + + +sub equivalent +{ + my $rl1 = shift @_; + my $rl2 = shift @_; + my $plist = (@_) ? shift : undef; + + my $err; + + # first make sure we're dealing with defined ratelaws + return 0 unless ( defined $rl1 and (ref $rl1 eq 'RateLaw') + and defined $rl2 and (ref $rl2 eq 'RateLaw') ); + + # shortcut return true if we're looking at the same ratelaw object + return 1 if ( $rl1 == $rl2 ); + + # compare type + return 0 unless ( $rl1->Type eq $rl2->Type ); + # compare number of constants + return 0 unless ( @{$rl1->Constants} == @{$rl2->Constants} ); + # compare factor + return 0 unless ( $rl1->Factor == $rl2->Factor ); + # compare totalrate flag + return 0 unless ( $rl1->TotalRate eq $rl2->TotalRate ); + + if ( $rl1->Type eq 'Function' ) + { + # check function equivalence: (ignore name) + (my $par1, $err) = $plist->lookup( $rl1->Constants->[0] ); + if ($err) { return 0; } + + (my $par2, $err) = $plist->lookup( $rl2->Constants->[0] ); + if ($err) { return 0; } + + return 0 unless ( Function::equivalent($par1->Ref, $par2->Ref, $plist) ); + } + else + { + # compare arguments (all arguments are parameter names) + for ( my $i = 0; $i < @{$rl1->Constants}; ++$i ) + { return 0 unless ( $rl1->Constants->[$i] eq $rl2->Constants->[$i] ); } + } + # TODO: handling for FunctionProduct + + # no difference found, the ratelaws are equivalent + return 1; +} + + +### +### +### + + +# write ratelaw as a string +sub toString +{ + my $rl = shift @_; + my $stat_factor = @_ ? shift @_ : undef; + my $netfile = @_ ? shift @_ : 0; + my $plist = @_ ? shift @_ : undef; + my $conv_expr = @_ ? shift @_ : undef; # expression for unit conversions + + my $string = ''; + + # ratelaw factor + my $ratelaw_mult = undef; + if ( defined $rl->Factor and $rl->Factor != 1 ) + { $ratelaw_mult = Expression::newNumOrVar($rl->Factor); } + + # statistical factor + if ( defined $stat_factor and $stat_factor != 1 ) + { + if ( defined $ratelaw_mult ) + { $ratelaw_mult = Expression::operate('*', [$ratelaw_mult, $stat_factor], $plist); } + else + { $ratelaw_mult = Expression::newNumOrVar($stat_factor); } + } + + # unit conversions + if (defined $conv_expr) + { + if (defined $ratelaw_mult) + { $ratelaw_mult = Expression::operate('*', [$ratelaw_mult, $conv_expr], $plist); } + else + { $ratelaw_mult = $conv_expr; } + } + + # evaluate multiplier + if (defined $ratelaw_mult) { $string .= sprintf("%.8g", $ratelaw_mult->evaluate($plist)) . "*"; } + + # now write the ratelaw to the string + my $type = $rl->Type; + if ( $type eq "Ele" ) + { + # nothing more to do.. just write the rate constant + $string .= $rl->Constants->[0]; + } + elsif ( $type eq "Function" ) + { + $string .= $rl->Constants->[0]; + unless ($netfile) + { # write arguments + my $last = @{$rl->Constants}-1; + $string .= '(' . join(',', @{$rl->Constants}[1..$last]) . ')'; + } + } + elsif ( $type eq "FunctionProduct" ) + { + $string .= 'FunctionProduct("'; + $string .= $rl->Constants->[0] . '(' . join(',', @{$rl->Constants->[2]}) . ')'; + $string .= '","'; + $string .= $rl->Constants->[1] . '(' . join(',', @{$rl->Constants->[3]}) . ')'; + $string .= '")'; + } + elsif ( $type eq "Arrhenius" ) + { + my $last = @{$rl->Constants}-1; + $string .= 'Arrhenius('; + $string .= $rl->Constants->[0] . ','; + $string .= $rl->Constants->[1]; + if (@{$rl->Constants} > 2){ + $string .= '(' . join(',', @{$rl->Constants}[2..$last]) . ')'; + } + $string .= ')'; + } + else + { # Sat, MM, Hill + if ($netfile){ + $string.= $type . " " . join(' ', @{$rl->Constants}); + } else { + $string.= $type . "(" . join(',', @{$rl->Constants}) . ")"; + } + } + + return $string; +} + + +### +### +### + + +# write ratelaw as a CVode formula +sub toCVodeString +{ + my $rl = shift @_; + my $stat_factor = shift @_; + my $reactants = shift @_; + my $rrefs = shift @_; + my $plist = @_ ? shift @_ : undef; + my $conv_expr = @_ ? shift @_ : undef; # expression for unit conversions + + # ratelaw factor + my $ratelaw_mult = undef; + if ( defined $rl->Factor and $rl->Factor != 1 ) + { $ratelaw_mult = Expression::newNumOrVar($rl->Factor); } + + # statistical factor + if ( defined $stat_factor and $stat_factor != 1 ) + { + if ( defined $ratelaw_mult ) + { $ratelaw_mult = Expression::operate('*', [$ratelaw_mult, $stat_factor], $plist); } + else + { $ratelaw_mult = Expression::newNumOrVar($stat_factor); } + } + + # unit conversions + if (defined $conv_expr) + { + if (defined $ratelaw_mult) + { $ratelaw_mult = Expression::operate('*', [$ratelaw_mult, $conv_expr], $plist); } + else + { $ratelaw_mult = $conv_expr; } + } + + # begin gather ratelaw terms + my @rl_terms = (); + if (defined $ratelaw_mult) { push @rl_terms, $ratelaw_mult->toCVodeString( $plist ); } + + my $type = $rl->Type; + my $rate_constants = $rl->Constants; + + if ( $type eq "Ele" ) + { + # look up parameter + (my $const) = $plist->lookup( $rate_constants->[0] ); + + # get rate constant + push @rl_terms, $const->getCVodeName(); + #push @rl_terms, $const->toCVodeString($plist); + + # get reactant species + foreach my $reactant ( @$reactants ) + { + # add CVode ref to this reactant species + push @rl_terms, $reactant->getCVodeName; + } + } + elsif ( $type eq 'Function' ) + { # assume the function arguments are evaluated.. + # only need to worry about observables and such.. + + # look up parameter + (my $fcn_param) = $plist->lookup( $rate_constants->[0] ); + + my $fcn = $fcn_param->Ref; + + # get CVodeRefs for tagged reactants + # TODO: this may be obsolete due to local fnc evaluation + my @fcn_args = (); + if ( @{$fcn->Args} ) + { + if ( ref $rrefs eq 'HASH' ) + { + foreach my $tag ( @{$fcn->Args} ) + { + unless ( (exists $rrefs->{$tag}) and (exists $reactants->[$rrefs->{$tag}]) ) + { return "could not find reactant or tag corresponding to ratelaw argument!"; } + + push @fcn_args, ($reactants->[$rrefs->{$tag}])->getCVodeName; + } + } + else + { return "ratelaw depends on tagged reactants and RRefs hash is missing!"; } + } + + # add references to the expressions and observables arrays + #push @rl_terms, $fcn->toCVodeString( $plist, {'fcn_mode' => 'call'}); + push @fcn_args, 'expressions', 'observables'; + push @rl_terms, $fcn->Name . '(' . join( ',', @fcn_args ) . ')'; + + # get reactant species + foreach my $reactant ( @$reactants ) + { # add CVode ref to this reactant species + push @rl_terms, $reactant->getCVodeName; + } + } + else + { return "Ratelaws of type $type are not yet supported by writeMexfile()"; } + + # build ratelaw string + return join('*', @rl_terms); +} + + +### +### +### + + +# write ratelaw as a CVode formula +sub toMatlabString +{ + my $rl = shift @_; + my $stat_factor = shift @_; + my $reactants = shift @_; + my $rrefs = shift @_; + my $plist = @_ ? shift @_ : undef; + my $conv_expr = @_ ? shift @_ : undef; # expression for unit conversions + + # ratelaw factor + my $ratelaw_mult = undef; + if ( defined $rl->Factor and $rl->Factor != 1 ) + { $ratelaw_mult = Expression::newNumOrVar($rl->Factor); } + + # statistical factor + if ( defined $stat_factor and $stat_factor != 1 ) + { + if ( defined $ratelaw_mult ) + { $ratelaw_mult = Expression::operate('*', [$ratelaw_mult, $stat_factor], $plist); } + else + { $ratelaw_mult = Expression::newNumOrVar($stat_factor); } + } + + # unit conversions + if (defined $conv_expr) + { + if (defined $ratelaw_mult) + { $ratelaw_mult = Expression::operate('*', [$ratelaw_mult, $conv_expr], $plist); } + else + { $ratelaw_mult = $conv_expr; } + } + + # begin gather ratelaw terms + my @rl_terms = (); + if (defined $ratelaw_mult) { push @rl_terms, $ratelaw_mult->toMatlabString( $plist ); } + + my $type = $rl->Type; + my $rate_constants = $rl->Constants; + + if ( $type eq "Ele" ) + { + # look up parameter + (my $const) = $plist->lookup( $rate_constants->[0] ); + + # get rate constant + push @rl_terms, $const->toMatlabString($plist); + + # get reactant species + foreach my $reactant ( @$reactants ) + { # add CVode ref to this reactant species + push @rl_terms, $reactant->getMatlabName(); + } + } + elsif ( $type eq 'Function' ) + { + # look up parameter + (my $fcn_param) = $plist->lookup( $rate_constants->[0] ); + + my $fcn = $fcn_param->Ref; + + # get MatlabRefs for tagged reactants + # TODO: this may be obsolete due to local fnc evaluation + my @fcn_args = (); + if ( @{$fcn->Args} ) + { + if ( ref $rrefs eq 'HASH' ) + { + foreach my $tag ( @{$fcn->Args} ) + { + unless ( (exists $rrefs->{$tag}) and (exists $reactants->[$rrefs->{$tag}]) ) + { return "could not find reactant or tag corresponding to ratelaw argument!"; } + + push @fcn_args, ($reactants->[$rrefs->{$tag}])->getMatlabName(); + } + } + else + { return "ratelaw depends on tagged reactants and RRefs hash is missing!"; } + } + + # TODO: move this functionality to Function class. + push @fcn_args, 'expressions', 'observables'; + push @rl_terms, $fcn->Name . '(' . join( ',', @fcn_args ) . ')'; + + # get reactant species + foreach my $reactant ( @$reactants ) + { + # add CVode ref to this reactant species + push @rl_terms, $reactant->getMatlabName(); + } + } + else + { return "Ratelaws of type $type are not yet supported by writeMfile()"; } + + # build ratelaw string + return join('*', @rl_terms); +} + + + +### +### +### + + +# write ratelaw in XML format +sub toXML +{ + my $rl = shift @_; + my $indent = shift @_; + my $rr_id = @_ ? shift @_ : ''; # rxn rule id + my $plist = @_ ? shift @_ : undef; # parameter list + my $rrefs = @_ ? shift @_ : undef; # rxnrule reference hash + + if ( $rl->Type eq "Function" ) + { # separate handling for Function ratelaws + return $rl->toXMLFunction($indent, $rr_id, $plist, $rrefs); + } + + if ( $rl->Type eq "FunctionProduct" ) + { # separate handling for FunctionProduct ratelaws + return $rl->toXMLFunctionProduct($indent, $rr_id, $plist, $rrefs); + } + + if ( $rl->Type eq "Arrhenius" ) + { # not implemented since NFsim doesn't know how to use Arrhenius RateLaw! + warn "RateLaw::toXML does not yet support Arrhenius RateLaw!"; + return ""; + } + + # handle other ratelaw types + # define ratelaw id + my $id; + if ( $rr_id ) + { $id = $rr_id . "_RateLaw"; } + else + { $id = "RateLaw" . $RateLaw::n_RateLaw; } + + # begin XML string + my $string = $indent . "Type . "\""; + # total rate attribute + $string .= " totalrate=\"" . $rl->TotalRate . "\""; + + # StatFactor (Is this used anymore?? --Justin) + unless ( $rl->Factor == 1 ) + { $string .= " statFactor=\"" . $rl->Factor . "\""; } + + # Objects contained + my $ostring = ""; + my $indent2 = " " . $indent; + + $ostring .= $indent2 . "\n"; + foreach my $rc ( @{$rl->Constants} ) + { + my $indent3 = " " . $indent2; + ### How to handle references to named parameters? + $ostring .= $indent3 . "\n"; + + # Termination + if ($ostring) + { + $string .= ">\n"; + $string .= $ostring; + $string .= $indent . "\n"; + } + else + { $string .= "/>\n"; } + + return $string; +} + + +### +### +### + + +sub toXMLFunction +{ + my $rl = shift; + my $indent = shift; + my $rr_id = (@_) ? shift : ''; # rxn rule id + my $plist = (@_) ? shift : undef; # parameter list + my $rrefs = (@_) ? shift : undef; # rxnrule reference hash + + # define ratelaw id + my $id; + if ( $rr_id ) + { $id = $rr_id . "_RateLaw"; } + else + { $id = "RateLaw" . $RateLaw::n_RateLaw; } + + + # Write ratelaw header and attributes: + my $string = $indent . "Type . "\""; + # reference + $string .= " name=\"" . $rl->Constants->[0] . "\""; + # total rate attribute + $string .= " totalrate=\"" . $rl->TotalRate . "\""; + # end of attributes + $string .= ">\n"; + + # Write References + my $indent2 = $indent.' '; + my ( $param, $err ) = $plist->lookup( $rl->Constants->[0] ); + my $fun = $param->Ref; + $string .= $indent2 . "\n"; + foreach my $arg ( @{$fun->Args} ) + { + my $indent3 = $indent2.' '; + my $ptr = $rrefs->{$arg}; + my $oid = RxnRule::pointer_to_ID( $rr_id . "_R", $ptr ); + $string .= $indent3 . "\n"; + + # Termination + $string .= $indent . "\n"; + + return ($string); +} + + +### +### +### + + +sub toXMLFunctionProduct +{ + my $rl = shift @_; + my $indent = shift @_; + my $rr_id = @_ ? shift @_ : ''; # rxn rule id + my $plist = @_ ? shift @_ : undef; # parameter list + my $rrefs = @_ ? shift @_ : undef; # rxnrule reference hash + + my $err; + + # define ratelaw id + my $id; + if ( $rr_id ) + { $id = $rr_id . "_RateLaw"; } + else + { $id = "RateLaw" . $RateLaw::n_RateLaw; } + + + # Write ratelaw header and attributes: + my $string = $indent . "Type . "\""; + # references + $string .= " name1=\"" . $rl->Constants->[0] . "\""; + $string .= " name2=\"" . $rl->Constants->[1] . "\""; + # total rate attribute + $string .= " totalrate=\"" . $rl->TotalRate . "\""; + # end of attributes + $string .= ">\n"; + + # Write References + my $indent2 = $indent.' '; + (my $param1, $err) = $plist->lookup( $rl->Constants->[0] ); + my $fun1 = $param1->Ref; + $string .= $indent2 . "\n"; + foreach my $arg ( @{$fun1->Args} ) + { + my $indent3 = $indent2.' '; + my $ptr = $rrefs->{$arg}; + my $oid = RxnRule::pointer_to_ID( $rr_id . "_R", $ptr ); + $string .= $indent3 . "\n"; + + # Write References + $indent2 = $indent.' '; + (my $param2, $err) = $plist->lookup( $rl->Constants->[1] ); + my $fun2 = $param2->Ref; + $string .= $indent2 . "\n"; + foreach my $arg ( @{$fun2->Args} ) + { + my $indent3 = $indent2.' '; + my $ptr = $rrefs->{$arg}; + my $oid = RxnRule::pointer_to_ID( $rr_id . "_R", $ptr ); + $string .= $indent3 . "\n"; + + # Termination + $string .= $indent . "\n"; + + return ($string); +} + + +### +### +### + + +# WARNING: Checking here is minimal +sub validate +{ + my $rl = shift @_; + my $reactants = @_ ? shift @_ : undef; + my $model = @_ ? shift @_ : undef; + + if ( $rl->Type eq "Ele" ) + { + + } + elsif ( $rl->Type eq "Sat" ) + { + if ( @{$rl->Constants} < 2 ) + { # Too few rate constants + return "Saturation type ratelaws require at least 2 rate constants"; + } + if ( defined $reactants ) + { + if ( @{$rl->Constants} > @{$reactants} + 1 ) + { # more saturations constants than reactants + return "Saturation type ratelaws cannot have more saturation constants than reactants"; + } + } + } + elsif ( $rl->Type eq "MM" ) + { + if ( @{$rl->Constants} != 2 ) + { # incorrect number of rate constants + return "Michaelis-Menton type ratelaws require exactly 2 rate constants"; + } + if ( defined $reactants ) + { + if (@{$reactants} != 2 ) + { # incorrect number of reactants + return "Michaelis-Menton type ratelaw require exactly 2 reactants (e.g. Substrate + Enzyme)"; + } + if ( ref $reactants->[0] eq 'SpeciesGraph' and ref $reactants->[1] eq 'SpeciesGraph' ) + { + if ( $reactants->[0]->isomorphicToSubgraph($reactants->[1]) + and $reactants->[1]->isomorphicToSubgraph($reactants->[0]) ) + { # reactants are identical! + return "Michaelis-Menton type ratelaw requires non-identical reactants (e.g. Substrate + Enzyme)"; + } + + if ( defined $model ) + { + my $err = $model->MoleculeTypesList->checkSpeciesGraph( $reactants->[0], + { IsSpecies => 1, + AllowNewTypes => 0 } ); + if ( $err ) + { # substrate reactant can potentially match multiple species + send_warning( "In rule with Michaelis-Menton type ratelaw:\n" + ." substrate reactant pattern may match more than one species.\n" + ." This may yield unexpected results in Network simulations."); + } + } + } + } + } + elsif ( $rl->Type eq "Hill" ) + { + if ( @{$rl->Constants} != 3 ) + { # incorrect number of rate constants + return "Hill type ratelaws require exactly 3 rate constants"; + } + } + elsif ( $rl->Type eq "Function" ) + { + # Validate local arguments here ? + } + elsif ( $rl->Type eq "FunctionProduct" ) + { + # Validate local arguments here ? + } + elsif ( $rl->Type eq "Arrhenius" ) + { + # Validate local arguments here ? + # TODO: 1) verify that phi is not a function + # 2) verify that actE is independent of deltaG (is this possible here?) + } + else + { return sprintf("Unrecognized RateLaw type %s", $rl->Type); } + + return undef; +} + + + +### +### +### + + +sub toLatexString +{ + my $rl = shift; + my $reactants = shift; + my $statFactor = shift; + my $plist = shift; + my $string = ''; + + my @k = @{ $rl->Constants }; + my $type = $rl->Type; + + $statFactor *= $rl->Factor; + + my %pindex = (); + foreach my $index ( 0 .. $#{ $plist->Array } ) + { + my $pname = $plist->Array->[$index]->Name; + $pindex{$pname} = $index + 1; + } + + if ( $type eq "Ele" ) + { + if ( $statFactor != 1 ) + { + $string .= "$statFactor "; + } + $string .= "p_{" . $pindex{ $k[0] } . "}"; + foreach my $reac (@$reactants) + { + $string .= " x_{" . $reac->Index . "}"; + } + } + else + { + return "", "Unrecognized RateLaw type $type in toLatexString()"; + } + return $string, ''; +} + + +### +### +### + + +sub toMathMLString +{ + my $rl = shift; + my $rindices = shift; + my $pindices = shift; + my $statFactor = (@_) ? shift : 1; + my $string = ''; + + my @k = @{ $rl->Constants }; + my $type = $rl->Type; + + $string .= "\n"; + + $statFactor *= $rl->Factor; + +# if ( $type eq "Ele" ) + if ( $type eq "Ele" | $type eq "Function" ) + { + # $statFactor*$k[0]*reactant1*...*reactantN + $string .= " \n \n"; + if ( $statFactor != 1 ) + { + $string .= " $statFactor \n"; + } + $string .= sprintf " %s \n", $k[0]; + for my $i (@$rindices) + { + $string .= sprintf " S%d \n", $i; + } + $string .= " \n"; + } + elsif ( $type eq 'Sat' ) + { + # NOTE: THIS CODE IS NOT TESTED! + # One parameter: + # rate = $statFactor*$k[0] + # Two or more parameters (N denominator terms, N+1 parameters) + # rate = $statFactor*$k[0]*reactant1*...*reactantN/(($k[1]+reactant1)*...*($k[N]+reactantN) + if ( $#k == 0 ) + { + if ( $statFactor != 1 ) + { + $string .= " \n"; + $string .= " \n"; + $string .= " $statFactor \n"; + $string .= sprintf " %s \n", $k[0]; + $string .= " \n"; + } + else + { + $string .= sprintf " %s \n", $k[0]; + } + } + else + { + $string .= " \n"; + $string .= " \n"; + + $string .= " \n"; + $string .= " \n"; + if ( $statFactor != 1 ) + { + $string .= " $statFactor \n"; + } + $string .= sprintf " %s \n", $k[0]; + foreach my $i (@$rindices) + { + $string .= sprintf " S%d \n", $i; + } + $string .= " \n"; + my $indentp = " "; + if ( $#k > 1 ) + { + $string .= $indentp . "\n"; + $string .= $indentp . "\n"; + $indentp .= " "; + } + foreach my $ik ( 1 .. $#k ) + { + $string .= $indentp . "\n"; + $string .= $indentp . "\n"; + $string .= sprintf "%s %s \n", $indentp, $k[$ik]; + $string .= sprintf "%s S%d \n", $indentp, + $$rindices[ $ik - 1 ]; + $string .= $indentp . "\n"; + } + if ( $#k > 1 ) + { + $indentp =~ s/ $//; + $string .= $indentp . "\n"; # end times + } + $string .= " \n"; # end divide + } + } + elsif ( $type eq 'MM' ) + { + return '', "Michaelis-Menton type reactions are not curently handled."; + } + else + { + return '', "Unrecognized RateLaw type $type in toMathMLString()"; + } + + $string .= "\n"; + + return $string, ''; +} + + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RefineRule.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RefineRule.pm new file mode 100644 index 000000000..37e8bb4b7 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RefineRule.pm @@ -0,0 +1,769 @@ +package RxnRule; + +use strict; +use warnings; + + +### +### +### + + +# parse population mapping string and return a RxnRule object +sub newPopulationMappingRule +{ + # get input arguments + my $string = shift @_; + my $model = shift @_; + + # define return arguments + my $err = undef; + my $rr = undef; + + # Remove leading whitespace + $string =~ s/^\s*//; + + my $name = ''; + # check for rule identifier or index + if ( $string =~ s/^([\w\s*]+):\s*// ) + { # if the first token is alphanumeric and followed by a colon, + # then its the name of the rule + $name = $1; + } + elsif ( $string =~ s/^(\d+)\s+// ) + { # if the first token is a number, this is the rule index + $name = $1; + } + + + # some local variables + my ( $ipatt, $g, $sep, $reversible ); + + # data structures for reactants, products and references + my $reac = []; + my $prod = []; + my $rrefs = {}; + my $prefs = {}; + # temporary structure to map references from reactants to products + my %labels = (); + + + # Read reactant patterns + $sep = '^\s*[+]\s*|^\s*([<]?-[>])\s*'; # "+" or "->" or "<->" + $ipatt = -1; + while ($string) + { + $g = SpeciesGraph->new(); + # use the MoleculeTypes list for reactant validation + $err = $g->readString( \$string, $model->CompartmentList, SpeciesGraph::IS_SPECIES(), + $sep, $model->MoleculeTypesList ); + if ($err) { return ($err, $rr); } + ++$ipatt; + + # Check Labels for this Reactant: + if ( defined $g->Label and $g->Label ne '' ) + { + $rrefs->{ $g->Label } = $ipatt; + } + + # Checking Molecules... + my $imol = -1; + foreach my $mol ( @{ $g->Molecules } ) + { + ++$imol; + my $label = $mol->Label; + if ( defined $label and $label ne '' ) + { + if ( $labels{$label} ) + { + return ("Repeated label $label in reactants of reactant rule", $rr); + } + $labels{$label} = 'M'; + $rrefs->{$label} = join '.', ($ipatt, $imol); + } + my $icomp = -1; + + # Checking Components... + foreach my $comp ( @{ $mol->Components } ) + { + ++$icomp; + $label = $comp->Label; + if ( defined $label and $label ne '' ) + { + if ( $labels{$label} ) + { + return ("Repeated label $label in reactants of reaction rule", $rr); + } + $labels{$label} = 'C'; + $rrefs->{$label} = join '.', ($ipatt, $imol, $icomp); + } + } + } + + # Save this reactant + push @$reac, $g; + + # Find next separator (some problem with string if there is no separator) + unless ( $string =~ s/$sep// ) + { + return ("Invalid syntax in reaction rule: $string", $rr); + } + + # If the arrow operator was the next separator, then it's captured in $1 + if ($1) + { # Check if this reaction is reversible + $reversible = ( $1 eq "<->" ) ? 1 : 0; + if ( $reversible ) + { return ("Population mapping rule should not be reversible!", $rr); } + last; + } + } + # only 1 reactant pattern allowed in population mapping rule + unless (@$reac == 1) + { return ("Incorrect number of reactants in population mapping rule!", $rr); } + + + + # Read Product Patterns + $sep = '^\s*([+])\s*|^\s+'; # "+" or " " + $ipatt = -1; + while ($string) + { + my $g = SpeciesGraph->new(); + # Validate product graphs using population types + $err = $g->readString( \$string, $model->CompartmentList, SpeciesGraph::IS_SPECIES(), + $sep, $model->PopulationTypesList ); + if ($err) { return ($err, $rr); } + ++$ipatt; + + + # Check that pattern is a single molecule + unless ( @{$g->Molecules} == 1 ) + { + return ("Incorrect number of molecules in product of population mapping rule!", $rr); + } + # Check that population type does not collide with anything in the molecule type list + if ( defined $model->MoleculeTypesList->findMoleculeType($g->Molecules->[0]->Name) ) + { + return ("Population product type collides with a previously defined molecule type!", $rr); + } + # Check that the molecule does not have components + unless ( @{$g->Molecules->[0]->Components} == 0 ) + { + return ("Components are not permitted in product of population mapping rule!", $rr); + } + + + # Checking Labels for this Species.. + if ( defined $g->Label and $g->Label ne '' ) + { + $prefs->{ $g->Label } = $ipatt; + } + + # Checking Molecules... (verify correspondence and uniqueness!) + my $imol = -1; + foreach my $mol ( @{$g->Molecules} ) + { + ++$imol; + my $label = $mol->Label; + if ( defined $label and $label ne '' ) + { + if ( $labels{$label} eq 'M' ) + { + $labels{$label} = 'found'; + } + elsif ( $labels{$label} eq 'found' ) + { + return ("Repeated label $label in products of reaction rule $name", $rr); + } + else + { + return ("Mis- or un-matched label $label in products of reaction rule $name", $rr); + } + $prefs->{$label} = join '.', ($ipatt, $imol); + } + + # Checking Components... + my $icomp = -1; + foreach my $comp ( @{$mol->Components} ) + { + ++$icomp; + $label = $comp->Label; + + #print "label=$label\n"; + if ( defined $label and $label ne '' ) + { + if ( $labels{$label} eq 'C' ) + { + $labels{$label} = 'found'; + } + elsif ( $labels{$label} eq 'found' ) + { + return ("Repeated label $label in products of reaction rule $name", $rr); + } + else + { + return ("Mis- or un-matched label $label in products of reaction rule $name", $rr); + } + $prefs->{$label} = join '.', ($ipatt, $imol, $icomp); + } + } + } + + # Save this Product pattern + push @$prod, $g; + + # Check for next separator (store a "+" separator in $1) + $string =~ s/$sep//; + + # See if there's more Products to parse.. + last unless $1; + } + # only 1 product pattern allowed in population mapping rule + unless (@$prod == 1) + { return ("Incorrect number of products in population mapping rule!", $rr); } + + + + # Read rateLaw + my $rl; + + # Look for TotalRate attribute + # (default behavior is PerSite rate) + my $TotalRate = 0; + if ( $string =~ s/(^|\s)TotalRate(\s|$)/$2/ ) + { $TotalRate = 1; } + + # temporarily add Reference tags as names in the ParamList + if (%$rrefs) { setRefs( $rrefs, '', $model->ParamList ); } + + # Parse and Create the ratelaw + ( $rl, $err ) = RateLaw::newRateLaw( \$string, $model, $TotalRate, $reac ); + if ($err) { return ($err, $rr); } + + # unset temporary names of Reference tags + if (%$rrefs) { unsetRefs( $rrefs, $model->ParamList ); } + + + # Check for syntax error due to extra ratelaw tokens + if ( $string =~ /^\s*[,]/ ) + { return ("Unidirection reaction may have only one rate law", $rr); } + + # String should be empty now, otherwise there may be a problem. + if ( $string =~ /\S+/ ) + { return ("Syntax error in reaction rule at $string", $rr); } + + + + # Construct RxnRule + $rr = RxnRule->new(); + if ($name) { $rr->Name($name); } + $rr->Reactants( $reac ); + $rr->Products( $prod ); + $rr->Priority( 0 ); + $rr->RateLaw( $rl ); + $rr->Rexclude( [([])] ); + $rr->Pexclude( [([])] ); + $rr->Rinclude( [([])] ); + $rr->Pinclude( [([])] ); + $rr->TotalRate( $TotalRate ); + $rr->DeleteMolecules( 0 ); + $rr->MoveConnected( 0 ); + $rr->RRefs( $rrefs ); + $rr->PRefs( $prefs ); + + # Find mapping of reactants onto products + # (pass population types list for handling of created populations + if ( $err = $rr->findMap($model->PopulationTypesList) ) + { return ($err, $rr); } + + # Return normally + return ($err, $rr); +} + + + +### +### +### + + + +##------------## +## expandRule ## +##------------## +sub expandRule +{ + # get input arguments + my $rr = shift @_; # this reaction rule + my $sg_list = shift @_; # expand rules w.r.t. these species graphs + my $model = shift @_; # model + my $hybrid_model = shift @_; # new hybrid model + my $user_params = (@_) ? shift : {}; + + + # Specify default params + my $params = { verbose => 0, + indent => ' ' x 8, + safe => 0 + }; + # overwrite defaults with user params + while ( my ($opt,$val) = each %$user_params ) + { $params->{$opt} = $val; } + + + # define return values + my $err = undef; + my $child_rule_list = []; + my $child_rule_map = {}; + + # clear out the RxnLabels hash + %{$rr->RxnLabels} = (); + + # remember number of reactants + my $n_reactants = scalar @{$rr->Reactants}; + + + # Map Reactant Patterns into SpeciesGraphs in @$patterns + my $ipatt = 0; + foreach my $patt ( @{$rr->Reactants} ) + { + # make sure rmatches is empty! + $rr->Rmatches->[$ipatt] = []; + if ( $params->{safe} ) + { + # add self-embedding of reactant pattern its match list + my $copy_patt = $patt->copy( !SpeciesGraph::COPY_LABEL(), SpeciesGraph::GET_LABEL() ); + (my $copy_match) = $patt->isomorphicToSubgraph($copy_patt); + push @{$rr->Rmatches->[$ipatt]}, $copy_match; + + } + else + { + # check if reactant is isomorphic to anything in sg_list + my $is_isomorph = 0; + foreach my $sg (@$sg_list) + { + # NOTE: since $sg is a fully specified species, looking for a subgraph isomorphism in $rpatt + # is sufficient for establishing isomorphism. This is slower than the method 'isomorphicTo' + # but does not require sorting molecules (which is problematic for reactant patterns). + if ( $sg->isomorphicToSubgraph($patt) ) + { + $is_isomorph = 1; + last; + } + } + unless ($is_isomorph) + { + # add self-embedding of reactant pattern its match list + my $copy_patt = $patt->copy( !SpeciesGraph::COPY_LABEL(), SpeciesGraph::GET_LABEL() ); + (my $copy_match) = $patt->isomorphicToSubgraph($copy_patt); + push @{$rr->Rmatches->[$ipatt]}, $copy_match; + } + } + + # find all matches in $sg_list. load maps into Rmatches. + #my $n_matches = $rr->find_reactant_matches( $ipatt, $sg_list, $model ); + my $new_matches = $rr->find_embeddings( $ipatt, $sg_list, $model ); + push @{$rr->Rmatches->[$ipatt]}, @$new_matches; + + if ( $params->{verbose} ) + { + my $tot_matches = @{$rr->Rmatches->[$ipatt]}; + printf $params->{indent} . " ..found %d match%s to reactant pattern %d\n", + $tot_matches, ($tot_matches==1 ? '' : 'es'), $ipatt+1; + } + ++$ipatt; + } + + + # create CartesianProduct object to iterate over all rule instances + my $rule_instances = CartesianProduct::new(); + $rule_instances->initialize( $rr->Rmatches ); + + # loop over every reactant set + my $rule_instance = []; + while ( $rule_instances->getNext($rule_instance) ) + { + # get child rule by restricting rule to the rule_instance + my $child_rule = $rr->restrict_rule( $rule_instance, $model, $hybrid_model, $params ); + next unless ( defined $child_rule ); + + if ( exists $child_rule_map->{$child_rule->StringID} ) + { + my $multiplicity = $child_rule->RateLaw->Factor; + my $prior_child_rule = $child_rule_map->{$child_rule->StringID}; + $prior_child_rule->RateLaw->Factor( $prior_child_rule->RateLaw->Factor + $multiplicity ); + } + else + { + $child_rule_map->{$child_rule->StringID} = $child_rule; + push @$child_rule_list, $child_rule; + } + } + + foreach my $child_rule ( @$child_rule_list ) + { + # add statFactor into the RateLaw constant + my $ratelaw = $child_rule->RateLaw; + unless ( $ratelaw->Factor == 1.0 ) + { + # get rate parameter + my $param_name = $ratelaw->Constants->[0]; + my ($rate_param,$err) = $hybrid_model->ParamList->lookup($param_name); + # multiply rate parameter by Factor + my $new_rate_expr = Expression::operate( '*', [$ratelaw->Factor, $rate_param->Expr], $hybrid_model->ParamList ); + my $new_param_name = $new_rate_expr->getName( $hybrid_model->ParamList, $param_name.'_' ); + $ratelaw->Constants->[0] = $new_param_name; + # set statFactor to 1 + $ratelaw->Factor(1); + } + } + + %{$child_rule_map} = (); + return ($err, $child_rule_list); +} + + + +### +### +### + + + +# $child_rule = $rule->restrict_rule( \@rule_instance, $model, $hpp_model, \%params ) +sub restrict_rule +{ + # get input arguments + my $rr = shift @_; + my $rule_instance = shift @_; + my $model = shift @_; + my $hybrid_model = shift @_; + my $user_params = (@_) ? shift : {}; + + + # Specify default params + my $params = { max_agg => 1e99, + max_stoich => {}, + verbose => 0 + }; + # overwrite defaults with user params + while ( my ($opt,$val) = each %$user_params ) + { $params->{$opt} = $val; } + + + # remember number of reactants and products + my $n_reactants = @{$rr->Reactants}; + my $n_products = @{$rr->Products}; + + + # copy the target reactants and transfer labels from patterns to the copied reactants. + my $matches = []; # holds maps from reactant patterns to (copies of) target SpeciesGraphs + my $reactants = []; # holds (copies of) target SpeciesGraphs + foreach my $match ( @$rule_instance ) + { + # copy the map and target graph (map copy points to the target copy) + my $match_copy = $match->copy_map_and_target(); + # tranfer labels and attributes on the source graph to the target graph + $match_copy->transferLabels(); + # save the map copy and the target copy + push @$matches, $match_copy; + push @$reactants, $match_copy->Target; + } + + + # next, let's collect all the labels in reactant and product patterns + my $temp_labels = {}; + { + my $used_labels = {}; + + foreach my $pattR ( @{$rr->Reactants} ) + { $pattR->gatherLabels( $used_labels ); } + + foreach my $pattP ( @{$rr->Products} ) + { $pattP->gatherLabels( $used_labels ); } + + # assign unique labels to everything that isn't labeled + my $i_label = 0; + foreach my $reactant ( @$reactants ) + { + $i_label += $reactant->assignLabels( $i_label, $temp_labels, $used_labels ); + } + } + + + # TODO: we want to check that reactants can interact here, but compartments aren't yet + # supported in NFsim. So we'll cross this bridge later. --Justin + + + my ( $products ) = $rr->apply_operations( $matches ); + return undef unless ( defined $products ); + + # Check for correct number of product graphs + if ( @$products != $n_products ) + { + # If Molecules are being deleted, it is allowed to have more subgraphs than product patterns + if ( $rr->DeleteMolecules and @$products > $n_products ) + { + if ($params->{verbose}) + { printf "Deleting molecules in Rule %s\n", $rr->Name(); } + } + # Otherwise, the reaction shouldn't happen + else + { + if ($params->{verbose}) + { printf "Rule %s: n_sub (%d)!= n_prod (%d)\n", $rr->Name, @$products, $n_products; } + return undef; + } + } + + # Check and Process Product Graphs + for ( my $ip = 0; $ip < @$products; ++$ip ) + { + my $p = $products->[$ip]; + my $iprod = ($ip < @{$rr->Products}) ? $ip : -1; + + # check for Max Aggregation violations + if ( @{$p->Molecules} > $params->{max_agg} ) + { + #printf "%d molecules exceeds max_agg of %d\n", $#{$p->Molecules}+1, $max_agg; + return undef; + } + + # check for Max Stoichiometry violations + foreach my $key ( keys %{$params->{'max_stoich'}} ) + { + my $max = $params->{'max_stoich'}->{$key}; + next if ($max eq "unlimited"); + if ( $p->stoich($key) > $max ) + { + #printf "Stoichometry of $key in %s exceeds max of %d\n", $p->toString(), $max; + return undef; + } + } + + # Put product graph in canonical order (quasi-canonical for the time being) + if ( my $err = $p->sortLabel() ) + { # mysterious problem + print "WARNING: some problem in sortLabels.\n" + . ">> $err\n" + . ">>", $rr->toString(), "\n"; + return undef; + } + + # Does product match excluded pattern? + if ( $iprod >= 0 ) + { + foreach my $patt_excl ( @{$rr->Pexclude->[$iprod]} ) + { + if ( $patt_excl->isomorphicToSubgraph($p) ) + { + # Abort this reaction + return undef; + } + } + + # Does product match included pattern? Must do so if include patterns are specified. + if ( @{$rr->Pinclude->[$iprod]} ) + { + my $include = 0; + foreach my $patt_incl ( @{$rr->Pinclude->[$iprod]} ) + { + if ( $patt_incl->isomorphicToSubgraph($p) ) + { + $include = 1; + last; + } + } + return undef unless $include; + } + } + } + + + # if reactant is isomorphic to a population graph, then substitute + if ( defined $model->PopulationList ) + { + # first replace reactants + foreach my $reactant ( @$reactants ) + { + # skip reactant if it's not a species! + next unless ( defined $reactant->Species ); + foreach my $pop ( @{$model->PopulationList->List} ) + { + if ( $pop->SpeciesGraph->isomorphicToSubgraph($reactant) ) + { + # replace reactant with population and transfer pattern label (the "Ref", not the "ID") + my $label = $reactant->Label(); + $reactant = $pop->Population->copy(); + $reactant->Label( $label ); + last; + } + } + } + # now products + foreach my $product ( @$products ) + { + foreach my $pop ( @{$model->PopulationList->List} ) + { + if ( $pop->SpeciesGraph->isomorphicToSubgraph($product) ) + { + # replace product with population and transfer pattern label (the "Ref", not the "ID") + my $label = $product->Label(); + $product = $pop->Population->copy(); + $product->Label( $label ); + last; + } + } + } + } + # TODO: if population obscures a molecule rooted local function, we'll need to + # pre-compile the local function. But this can wait until we handle molecule rooted + # observables are implemented in BNG + + # remove unnecessary temporary labels + SpeciesGraph::removeRedundantLabels( $reactants, $products, $temp_labels ); + + # Create expanded rule + my $child_rule = RxnRule::new(); + + # write rule name (remove parantheses around "reverse") + my $name = $rr->Name . '_v' . ((scalar (keys %{$rr->RxnLabels})) + 1); + $name =~ s/\(reverse\)/_rev/g; + + $child_rule->Name( $name ); + $child_rule->Reactants( $reactants ); + $child_rule->Products( $products ); + $child_rule->RateLaw( $rr->RateLaw->copy() ); + $child_rule->TotalRate( $rr->TotalRate ); + $child_rule->Priority( $rr->Priority ); + $child_rule->DeleteMolecules( $rr->DeleteMolecules ); + $child_rule->MoveConnected( $rr->MoveConnected ); + + my $rinclude = []; + my $rexclude = []; + for ( my $ir = 0; $ir < @$reactants; ++$ir ) + { + my $reactant = $reactants->[$ir]; + if ( $reactant->isPopulationType($hybrid_model->MoleculeTypesList) ) + { # no need to recheck include/exclude if reactant is a population + push @$rinclude, []; + push @$rexclude, []; + } + else + { + push @$rinclude, [ map {$_->copy()->relinkCompartments($hybrid_model->CompartmentList)} @{$rr->Rinclude->[$ir]} ]; + push @$rexclude, [ map {$_->copy()->relinkCompartments($hybrid_model->CompartmentList)} @{$rr->Rexclude->[$ir]} ]; + } + } + + my $pinclude = []; + my $pexclude = []; + for ( my $ip = 0; $ip < @$products; ++$ip ) + { + my $product = $products->[$ip]; + + if ( $ip >= @{$rr->Products} or $product->isPopulationType($hybrid_model->MoleculeTypesList) ) + { # no need to recheck include/exclude if product is a population + push @$pinclude, []; + push @$pexclude, []; + } + else + { + push @$pinclude, [ map {$_->copy()->relinkCompartments($hybrid_model->CompartmentList)} @{$rr->Pinclude->[$ip]} ]; + push @$pexclude, [ map {$_->copy()->relinkCompartments($hybrid_model->CompartmentList)} @{$rr->Pexclude->[$ip]} ]; + } + } + + $child_rule->Rinclude( $rinclude ); + $child_rule->Pinclude( $rexclude ); + $child_rule->Rexclude( $pinclude ); + $child_rule->Pexclude( $pexclude ); + + + # gather references + my $rrefs = {}; + for ( my $i_sg = 0; $i_sg < @$reactants; ++$i_sg) + { + my $sg = $reactants->[$i_sg]; + $sg->gatherLabels( $rrefs, $i_sg ); + } + my $prefs = {}; + for ( my $i_sg = 0; $i_sg < @$products; ++$i_sg) + { + my $sg = $products->[$i_sg]; + $sg->gatherLabels( $prefs, $i_sg ); + } + $child_rule->RRefs( $rrefs ); + $child_rule->PRefs( $prefs ); + + + # construct class ID for this child rule + # (et's be a little safe here and use the StringID instead of StringExact) + my $stringID = join '+', (map {$_->toString()} @$reactants); + $stringID .= '->'; + $stringID .= join '+', (map {$_->toString()} @$products[0..$n_products-1]); + if ( @$products > $n_products ) + { + $stringID .= '+' . join( '+', sort (map {$_->toString()} @$products[$n_products..$#$products]) ); + } + $child_rule->StringID( $stringID ); + + + # Find mapping of reactants onto products + if ( my $err = $child_rule->findMap( $hybrid_model->MoleculeTypesList ) ) + { + send_warning( sprintf "Could not find reactant-product correspondence map for exapnded rule %s.", $child_rule->Name ); + return undef; + } + + + # Does child rule include a delete molecule transform? + my $delmol = grep {$_ =~ /\./} @{$child_rule->MolDel}; + if ( $delmol ) + { + unless ( $child_rule->DeleteMolecules ) + { + # set delete molecules flag (NFsim requires this) + $child_rule->DeleteMolecules(1); + if ( @{$rr->MolDel} ) + { # warn user since this may produce conflicts with delete species transforms + send_warning( sprintf "DeleteMolecules flag added to rule %s.", $child_rule->Name ); + } + } + } + + + # TODO: determine if we need to make any changes to handle MultScale + $child_rule->RateLaw->Factor( 1 ); + + # add this child rule to RxnLabels + $rr->RxnLabels->{$stringID} = $child_rule; + + # all done! + return $child_rule; +} + + + +### +### +### + + + +sub factorial +{ + my $n = shift; + if ( $n == 0 ) { return 1; } + else { return $n * factorial( $n - 1 ); } +} + + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Rxn.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Rxn.pm new file mode 100644 index 000000000..8a98c1aef --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Rxn.pm @@ -0,0 +1,402 @@ +# $Id: Rxn.pm,v 1.9 2007/07/06 04:46:32 faeder Exp $ + +package Rxn; + +# pragmas +#use strict; +#use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use BNGUtils; +use SpeciesGraph; +use EnergyPattern; + + + +struct Rxn => { + Reactants => '@', # Array of reactant Species + Products => '@', # Array of product Species + RateLaw => 'RateLaw', # Reference to a RateLaw object + StatFactor => '$', # Statistical (multiplicity) factor for multiple rxn pathways + Priority => '$', # Priority of this Rxn (Deprecated?) + RxnRule => '$', # RxnRule that generated this Rxn + RxnRuleArray => '@', # Stores all RxnRules that generate this Rxn (can be more than one) + Index => '$', # Reaction Index for writing network output +}; + + +sub toString +{ + my $rxn = shift @_; + my $text = @_ ? shift @_ : 0; + my $plist = @_ ? shift @_ : undef; + my $convert_units = @_ ? shift @_ : 1; # convert from intensive to extensive units (true/false) + + my $err; + my $string; + + if ($text) + { # write Reactants and Products as BNGL strings + my @rstrings=(); + my @pstrings=(); + foreach my $r ( @{$rxn->Reactants} ) + { push @rstrings, $r->SpeciesGraph->toString(); } + foreach my $p ( @{$rxn->Products} ) + { push @pstrings, $p->SpeciesGraph->toString(); } + $string = join(' + ', @rstrings) . " -> " . join(' + ', @pstrings); + } + else + { # just write Reactant and Product species indexes + $string = $rxn->stringID(); + } + + $string .= ' '; + + # get the expression for converting intensive units to extensive units (if any) + my $conv_expr = undef; + if ($convert_units) + { ($conv_expr, $err) = $rxn->get_intensive_to_extensive_units_conversion($BNGModel::GLOBAL_MODEL); } + + # Write the Ratelaw... + if (defined $rxn->RateLaw) + { $string .= $rxn->RateLaw->toString($rxn->StatFactor, 1, $plist, $conv_expr); } + + # append comments + $string .= " #"; + + # write source RxnRule +# if (defined $rxn->RxnRule) { $string .= $rxn->RxnRule->Name; } + if (defined $rxn->RxnRule) + { + my $i = 0; + foreach my $rr (@{$rxn->RxnRuleArray}){ + if ($i > 0) { $string .= "," } + $string .= $rr->Name; + $i++; + } + } + + # write unit conversions + if (defined $conv_expr) + { $string .= " unit_conversion=" . $conv_expr->toString($plist); } + + return $string; +} + + +### +### +### + + +sub get_intensive_to_extensive_units_conversion +# ($vol_expr, $err) = $rxn->get_intensive_to_extensive_units_conversion($model) +# Get expression that converts intrinsic rate constants to extrinsic units. +# Returns undefined if the conversion expression is '1'. +# +# for bi-molecular reactions, the reaction compartment is the 3-D volume [V] +# unless all reactants are at a 2-D surface [S]. +# +# rxn type adjustment +# ---------------------------------------------------- +# S none +# V none +# S + S /S +# S + V /V +# V + V /V +# S + S + S /S/S +# S + S + V /S/V +# S + V + V /V/V +# V + V + V /V/V etc... +# 0 -> S S +# 0 -> V V +{ + my ($rxn, $model) = @_; + + my $err; + my $conv_expr = undef; + + # get all the defined compartments + my @reactant_compartments = grep {defined $_} (map {$_->SpeciesGraph->Compartment} @{$rxn->Reactants}); + my @product_compartments = grep {defined $_} (map {$_->SpeciesGraph->Compartment} @{$rxn->Products}); + + # return undefined volume expr if there are no compartments + if ( @reactant_compartments ) + { # order >=1 reactions + # divide into surfaces and volumes + my @surfaces = ( grep {$_->SpatialDimensions==2} @reactant_compartments ); + my @volumes = ( grep {$_->SpatialDimensions==3} @reactant_compartments ); + + # Pick and toss an anchor reactant. If there's a surface reactant, toss it. + # Otherwise toss a volume. + (@surfaces) ? shift @surfaces : shift @volumes; + + # if there are surfaces or volumes remaining, we need to define a volume expression + if ( @surfaces or @volumes ) + { # order >=2 reactions + my $number_per_quantity; + if ( exists $model->Options->{NumberPerQuantityUnit} ) + { $number_per_quantity = $model->Options->{NumberPerQuantityUnit}; } + + # construct the volume expression + my @terms = map {$_->Size} (@surfaces, @volumes); + if (defined $number_per_quantity) + { @terms = map { Expression::operate('*', [$number_per_quantity, $_], $model->ParamList) } @terms; } + + $conv_expr = Expression::operate('/', [1, @terms], $model->ParamList); + unless ( defined $conv_expr ) + { $err = "RateLaw::get_intensive_to_extensive_units_conversion() - Some problem defining unit conversion expression."; } + } + } + elsif ( @product_compartments>0 ) + { # zero-order reactions + + # check if products are in the same compartment + my $consistent = 1; + my $comp1 = $product_compartments[0]; + foreach my $comp2 ( @product_compartments[1..$#product_compartments] ) + { + unless ($comp1 == $comp2) + { + $consistent = 0; + last; + } + } + if ($consistent) + { # construct the volume expression + $conv_expr = $comp1->Size; + } + else + { send_warning("BioNetGen doesn't know how to handle zero-order synthesis of products in multiple compartments."); } + } + elsif ( @product_compartments=0 ) + { # zero-order synthesis products that do not have a compartment + $err = "BioNetGen cannot complete the zero-order synthesis of products if a compartment is not specified."; + } + + # return the expression (possibly undefined) and the error msg (if any). + return $conv_expr, $err; +} + + +### +### +### + + +sub getCVodeName +{ + my $rxn = shift; + return 'NV_Ith_S(ratelaws,' . $rxn->Index . ')' +} + + +### +### +### + + +sub getMatlabName +{ + my $rxn = shift; + my $offset = 1; + return 'ratelaws(' . ($rxn->Index + $offset) . ')'; +} + + +### +### +### + +sub getCVodeRate +{ + my $rxn = shift @_; + my $plist = shift @_; + my $convert_units = @_ ? shift @_ : 1; # convert from intensive to extensive units (true/false) + + + # get the expression for converting intensive units to extensive units (if any) + my $conv_expr = undef; + if ($convert_units) + { ($conv_expr, $err) = $rxn->get_intensive_to_extensive_units_conversion($BNGModel::GLOBAL_MODEL); } + + # get reference to RxnRule RRef hash (TODO: may be obsolete) + my $rrefs = undef; + if ( $rxn->RxnRule ) + { $rrefs = $rxn->RxnRule->RRefs; } + # get ratelaw string + return $rxn->RateLaw->toCVodeString( $rxn->StatFactor, $rxn->Reactants, $rrefs, $plist, $conv_expr ); +} + + +### +### +### + + +sub getMatlabRate +{ + my $rxn = shift @_; + my $plist = shift @_; + my $convert_units = @_ ? shift @_ : 1; # convert from intensive to extensive units (true/false) + + # get the expression for converting intensive units to extensive units (if any) + my $conv_expr = undef; + if ($convert_units) + { ($conv_expr, $err) = $rxn->get_intensive_to_extensive_units_conversion($BNGModel::GLOBAL_MODEL); } + + # get reference to RxnRule RRef hash + my $rrefs = undef; + if ( $rxn->RxnRule ) + { $rrefs = $rxn->RxnRule->RRefs; } + # get ratelaw string + return $rxn->RateLaw->toMatlabString( $rxn->StatFactor, $rxn->Reactants, $rrefs, $plist, $conv_expr ); +} + + +### +### +### + +sub getMDLrxn +{ + my $rxn = shift; + my $plist = shift; + my $iscomp = shift; + my $py_reactions = shift; + my $string = " "; + my $py_string = ""; + + my $mcomp = undef; + my %orient; + + if ($iscomp){ + foreach (@{$rxn->Reactants}){ + if ($_->SpeciesGraph->Compartment->SpatialDimensions == 2){ + $mcomp = $_->SpeciesGraph->Compartment; + last; + } + } + } + + if (defined $mcomp){ + foreach (@{$rxn->Reactants}){ + my $scomp = $_->SpeciesGraph->Compartment; + if ($scomp->SpatialDimensions == 2){ + $orient{$_->Index} = "'"; + } + if ($scomp->SpatialDimensions == 3){ + $orient{$_->Index} = ($scomp->Outside) ? ($mcomp == $scomp->Outside ? "," : "'") : "'" ; + } + + foreach (@{$rxn->Products}){ + my $scomp = $_->SpeciesGraph->Compartment; + if ($scomp->SpatialDimensions == 2){ + $orient{$_->Index} = "'"; + } + if ($scomp->SpatialDimensions == 3){ + $orient{$_->Index} = ($scomp->Outside) ? ($mcomp == $scomp->Outside ? "," : "'") : "'" ; + } + } + } + } + else{ + foreach (@{$rxn->Reactants}){ + $orient{$_->Index} = ""; + } + foreach (@{$rxn->Products}){ + $orient{$_->Index} = ""; + } + } + + my $reactant_expr = join " + ", map {"s".$_->Index.$orient{$_->Index}} @{$rxn->Reactants}; + my $product_expr = join " + ", map {"s".$_->Index.$orient{$_->Index}} @{$rxn->Products}; + + $string .= $reactant_expr; + $string .= " -> "; + $string .= $product_expr; + + $py_string .= "{\"reactants\":\"".$reactant_expr."\","; + $py_string .= "\"products\":\"".$product_expr."\","; + + + # Write the Ratelaw... + # First prcoess reaction multipliers (statistical factor, compartment volumes, etc) + my $err = undef; + + #my $rxn_mult_temp=""; + #if (scalar @{$rxn->Reactants} >1){ + #my $i = 0; + #foreach (@{$rxn->Reactants}){ + #$i = 1 if ($_->SpeciesGraph->Compartment->SpatialDimensions == 3); + #} + #$rxn_mult_temp = ($i == 1) ? "*Nav" : "/rxn_layer_t"; + #} + + + my $rxn_mult = undef; + + # get ratelaw string + #$string .= sprintf(" [%s$rxn_mult_temp]",$rxn->RateLaw->toString( $rxn_mult, 1, $plist )); + my $rate_expr = sprintf("%s",$rxn->RateLaw->toString($rxn->StatFactor, 1, $plist)); + $string .= " [".$rate_expr."]"; + $py_string .= "\"fwd_rate\":\"".$rate_expr."\"}"; + push (@{$py_reactions}, $py_string); + if ($rxn->RxnRule) + { $string .= " /* BNG ".$rxn->RxnRule->Name." */" ; } + + return $string; + +} + + +# Used to compare whether reactions are identical +# (only in terms of species involved) +sub stringID +{ + my $rxn = shift; + my $string = ''; + + # Prior to 2.1.7, a reaction with zero reactants or zero products produced an + # empty string for the respective field. Network2 does not recognize the null + # string, leading to a parsing error. To resolve this issue, a null reactant (or product) + # indicated by the index "0" will be output for the reactant (resp. product) field + # if a reaction has zero reactants (or products). --Justin, 29oct2010 + + # get reactant indices + my @rstrings=(); + if ( @{$rxn->Reactants} ) + { foreach my $r (@{$rxn->Reactants}) { push @rstrings, $r->Index; } } + else + { push @rstrings, "0"; } + + # get product indices + my @pstrings=(); + if ( @{$rxn->Products} ) + { foreach my $p (@{$rxn->Products}) { push @pstrings, $p->Index; }; } + else + { push @pstrings, "0"; } + + # sort reactants and products (if ratelaw is elementary or zero-order) + my $type= $rxn->RateLaw->Type; + if ( $type eq "Ele" ) + { # don't sort MM, Sat, or Hill... TODO: sort Function ratelaws? (since local context is already evaluated) + @rstrings = sort {$a<=>$b} @rstrings; + @pstrings = sort {$a<=>$b} @pstrings; + } + + $string .= join(',', @rstrings) . " " . join(',', @pstrings); + return $string; +} + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RxnList.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RxnList.pm new file mode 100644 index 000000000..130752280 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RxnList.pm @@ -0,0 +1,533 @@ +# $Id: RxnList.pm,v 1.6 2006/09/28 02:21:03 faeder Exp $ + +package RxnList; + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use Rxn; +use SpeciesList; +use BNGUtils; + +# This class manages a list of Rxn objects +struct RxnList => { + Array => '@', + Hash => '%', + SpeciesList => 'SpeciesList', + AsProduct => '%' # Number of times a species appears as product, + # key is pointer to Species +}; + + +### +### +### + + +# reset the rxn hash (i.e. forget about rxns that are in the array) +sub resetHash +{ + my $rlist = shift; + undef %{ $rlist->Hash }; +} + + +# get the size of the rxn list +sub size +{ + my $rlist = shift @_; + return scalar @{$rlist->Array}; +} + + +### +### +### + + + +# Add a reaction to the list. +# Returns the number of added reactions. +sub add +{ + my $rlist = shift @_; + my $rxn = shift @_; + my $add_zero = @_ ? shift @_ : 0; + my $plist = @_ ? shift @_ : undef; + + my $n_add = 0; + my $add_rxn = 1; + + # Modify the string returned by this call to affect when reactions are combined. + my $rstring = $rxn->stringID(); + my ($r, $p) = split ' ', $rstring; + + # Check for identical reactants and products + if ( $r eq $p ) + { # null rxn, don't add to the list + $add_rxn = 0; + } + elsif ( exists $rlist->Hash->{$rstring} ) + { + foreach my $rxn2 ( @{ $rlist->Hash->{$rstring} } ) + { + # NOTE: This algorithm guarantees that all rxns on list have same priority. + if ( $rxn->Priority == $rxn2->Priority ) + { + # Reaction with same rate law as previous reaction is combined with it + # TODO: this may be obsolete after implementing ratelaw hashing.. + if ( RateLaw::equivalent($rxn->RateLaw, $rxn2->RateLaw, $plist) ) + { + $rxn2->StatFactor( $rxn2->StatFactor + $rxn->StatFactor ); + $add_rxn = 0; + + # Check if different rules are generating the same rxn + if ($rxn->RxnRule != $rxn2->RxnRule){ + # Add ref to new RxnRule to array of RxnRules + push @{$rxn2->RxnRuleArray}, @{$rxn->RxnRuleArray}; + # Send a warning that a duplicate reaction was generated from a different rule + my $msg = "Duplicate of rxn " . $rxn2->Index . " detected. Rules generating this rxn are "; + my $i = 0; + foreach $r (@{$rxn2->RxnRuleArray}){ + if ($i > 0){ $msg .= ", "; } + $msg .= $r->Name; + if ($i == $#{$rxn2->RxnRuleArray}){ $msg .= "."; } + $i++; + } + send_warning($msg); + } + + # Need to delete reaction and ratelaw? + # (if the ratelaws references are different and the rules are the same, + # then we can safely delete the extra Ratelaw copy. This is useful + # for energy BNG where we derive new ratelaws from general rates, but often + # the same derived law works for many reactions. Deleting redundant derived laws + # allows us to save space.) + if ( ($rxn->RateLaw != $rxn2->RateLaw) and ($rxn->RxnRule == $rxn2->RxnRule) ) + { + if ( defined $plist ) + { + # delete parameters associated with this ratelaw + foreach my $const ( @{$rxn->RateLaw->Constants} ) + { $plist->deleteParam( $const ); } + } + + # undefine the ratelaw + undef %{$rxn->RateLaw}; + + # set this rxn ratelaw equal to rxn2 ratelaw + # (in practice, we don't need rxn anymore, so this is moot) + $rxn->RateLaw( $rxn2->RateLaw ); + } + + # Exit from loop since rxn is now handled. + last; + } + } + elsif ( $rxn->Priority < $rxn2->Priority ) + { + # New reaction has lower priority so it's not added and we're done + $add_rxn = 0; + last; + } + elsif ( $rxn->Priority > $rxn2->Priority ) + { + # New reaction has higher priority, causing previous reaction to be deleted + # NOTE: All reactions with the lower priority will be deleted by looping over $rxn2 + # Find and delete old entry from Array + $rlist->remove($rxn2); + --$n_add; + } + } # END loop over previous reactions + } + + # Add new entry + if ($add_rxn) + { + push @{ $rlist->Array }, $rxn; + $rxn->Index(scalar @{$rlist->Array}); + push @{ $rlist->Hash->{$rstring} }, $rxn; + foreach my $spec ( @{$rxn->Products} ) + { ++($rlist->AsProduct->{$spec}); } + ++$n_add; + } + + return ($n_add); +} + + +### +### +### + + +# remove a reaction from the list +sub remove +{ + my $rlist = shift; + my $rxn = shift; + + # Remove entry from Array + foreach my $i ( 0 .. $#{$rlist->Array} ) + { + if ( $rxn == $rlist->Array->[$i] ) + { + printf "Deleting rxn %s\n", $rxn->toString(); + splice( @{$rlist->Array}, $i, 1 ); + last; + } + } + + # Remove entry from Hash + my $harray = $rlist->Hash->{ $rxn->stringID() }; + foreach my $i ( 0 .. $#{$harray} ) + { + if ( $rxn == $harray->[$i] ) + { + #printf "Deleting rxn from hash %s\n", $rxn->toString(); + splice( @$harray, $i, 1 ); + last; + } + } + + # Delete species that depend only on this reaction for production + # Species with non-zero concentration must exist + # Species with zero concentration must appear as product in at least one reaction + # *phash = $rlist->AsProduct; + # for my $spec ( @{ $rxn->Products } ) { + # if ( ( --$phash{$spec} ) == 0 ) { + # + # # Remove species from SpeciesList if it has zero concentration + # $rlist->SpeciesList->remove($spec); + # } + # } + + return; +} + + +### +### +### + + +# read a reaction from a string and add it to the list +sub readString +{ + my $rlist = shift; + my $string = shift; + my $slist = shift; + my $plist = shift; + + my @tokens = split( ' ', $string ); + my $rxn = Rxn->new(); + my $err; + + my $nspec = scalar @{$slist->Array}; + + # Check if token is an index + if ( $tokens[0] =~ /^\d+$/ ) { + my $index = shift @tokens; # This index will be ignored + } + + # Next token is list of reactant indices + my @ptrs; + if (@tokens) + { + @ptrs = (); + my @inds = split( ',', shift(@tokens) ); + foreach my $index (@inds) + { + # check for bad index + if ( $index < 0 || ($index > $nspec) ) + { + return ("Index $index to species in reaction out of range"); + } + + # NOTE: zero is the null species, so ignore indices less than 1 + unless ( $index==0 ) + { push @ptrs, $slist->Array->[$index - 1]; } + } + } + else + { + return ("Incomplete reactantion at reactants"); + } + $rxn->Reactants( [@ptrs] ); + + + # Next token is list of product indices + if (@tokens) + { + @ptrs = (); + my @inds = split( ',', shift(@tokens) ); + foreach my $index (@inds) + { + # check for bad index + if ( $index < 0 || ($index > $nspec) ) + { + return ("Index $index to species in reaction out of range"); + } + + # NOTE: zero is the null species, so ignore indices less than 1 + unless ( $index==0 ) + { push @ptrs, $slist->Array->[$index - 1]; } + + } + } + else + { + return ( "Incomplete reaction at products" ); + } + $rxn->Products( [@ptrs] ); + + # Next token is rate law + # This will create a separate RateLaw object for each reaction. When reaction + # rules are used to generate Rxns, only one RateLaw is used per RxnRule. + # Information about which rule created the reacion is lost because of this. Also, + # the statistical factor gets folded into the rate law rather than being part of the + # reaction, since it is not possible to separate the contributions to the overall + # weight. + my $rl; + if (@tokens) + { + my $rlstring = join( ' ', @tokens ); + + #print "rlstring=$rlstring\n"; + ( $rl, $err ) = RateLaw::newRateLawNet( \$rlstring, $plist ); + if ($err) { return ($err); } + } + else + { + return ("Incomplete reaction at rate law"); + } + $rxn->RateLaw($rl); + + # Set remaining attributes of rxn + $rxn->StatFactor(1); + $rxn->Priority(0); + + # Create new Rxn entry in RxnList + my $n_add = $rlist->add($rxn); + + return (''); +} + + +### +### +### + + +# write reaction list to a string formatted for a BNGL .NET output file +sub writeBNGL +{ + my $rlist = shift @_; + my $params = @_ ? shift @_ : { 'TextReaction'=>0, 'convert_intensive_to_extensive_units'=>1 }; + my $plist = @_ ? shift : undef; + + my $out = ''; + + # write non-text reactions + $out .= "begin reactions\n"; + my $irxn = 1; + foreach my $rxn ( @{ $rlist->Array } ) + { + $out .= sprintf "%5d %s\n", $irxn, $rxn->toString( 0, $plist, $params->{'convert_intensive_to_extensive_units'} ); + ++$irxn; + } + $out .= "end reactions\n"; + + # write reactions as text? + my $text = $params->{TextReaction}; + + if ($text){ + $out .= "begin reactions_text\n"; + my $irxn = 1; + foreach my $rxn ( @{ $rlist->Array } ) + { + $out .= sprintf "%5d %s\n", $irxn, $rxn->toString( $text, $plist, $params->{'convert_intensive_to_extensive_units'} ); + ++$irxn; + } + $out .= "end reactions_text\n"; + } + + return $out; +} + + +### +### +### + +sub writeMDL +{ + my $rlist = shift; + my $plist = shift; + my $iscomp = shift; + my $py_reactions = shift; + + my $string = "DEFINE_REACTIONS\n{\n"; + foreach my $rxn (@{$rlist->Array}) + { + $string .= $rxn->getMDLrxn($plist, $iscomp, $py_reactions)."\n"; + } + $string .= "}"; + return $string; +} + + +# print rxns to a file +sub print +{ + my $rlist = shift; + my $fh = shift; + my $i_start = (@_) ? shift : 0; + + print $fh "begin reactions\n"; + my $i = $i_start; + while ( $i < @{$rlist->Array} ) + { + my $rxn = $rlist->Array->[$i]; + printf $fh "%5d %s\n", $i-$i_start+1, $rxn->toString(); + ++$i; + } + print $fh "end reactions\n"; + return (''); +} + + +### +### +### + + +# index reactions. BNG doesn't use this, but it's useful for writing +# vector output +sub updateIndex +{ + my $rlist = shift; + my $plist = (@_) ? shift : undef; + + my $err; + my $n_rxns = 0; + foreach my $rxn ( @{$rlist->Array} ) + { + $rxn->Index( $n_rxns ); + ++$n_rxns; + } + + return $err; +} + + +### +### +### + + +# return a string with CVode reaction rate defintions for +# each reaction in the list. +sub getCVodeRateDefs +{ + my $rlist = shift @_; + my $plist = @_ ? shift @_ : undef; + + # expression definition string + my $rate_defs = ''; + # to hold errors.. + my $err; + # size of the indent + my $indent = ' '; + + # loop through reactions and generate rate desfinitions + foreach my $rxn ( @{ $rlist->Array } ) + { + $rate_defs .= $indent . $rxn->getCVodeName() . ' = ' . $rxn->getCVodeRate($plist) . ";\n"; + } + + return ($rate_defs, $err); +} + + +### +### +### + + +# return a string with Matlab reaction rate defintions for +# each reaction in the list. +sub getMatlabRateDefs +{ + my $rlist = shift @_; + my $plist = @_ ? shift @_ : undef; + + # expression definition string + my $rate_defs = ''; + # to hold errors.. + my $err; + # size of the indent + my $indent = ' '; + + # loop through reactions and generate rate desfinitions + my $i_rxn = 1; + foreach my $rxn ( @{ $rlist->Array } ) + { + $rate_defs .= $indent . $rxn->getMatlabName() . ' = ' . $rxn->getMatlabRate($plist) . ";\n"; + ++$i_rxn; + } + + return ($rate_defs, $err); +} + + +### +### +### + + +# construct a sparsely encoded stoichiometry matrix +sub calcStoichMatrix +{ + my $rlist = shift; + my $stoich_hash = shift; + + my $err; + + my @fluxes = (); + my $i_rxn = 1; + foreach my $rxn ( @{ $rlist->Array } ) + { + # Each reactant contributes a -1 + foreach my $reactant ( @{ $rxn->Reactants } ) + { --( $stoich_hash->{ $reactant->Index }{$i_rxn} ); } + + # Each product contributes a +1 + foreach my $product ( @{ $rxn->Products } ) + { ++( $stoich_hash->{ $product->Index }{$i_rxn} ); } + + ++$i_rxn; + } + + return ($err); +} + + +### +### +### + + +# Need join function to merge two lists. Could make use of reaction +# precedence here if the rate law was suppressed from the string used to +# compare reactions + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RxnRule.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RxnRule.pm new file mode 100644 index 000000000..c1b1bd35a --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/RxnRule.pm @@ -0,0 +1,4194 @@ +package RxnRule; + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +# consider using for reference address comparison? +#use Scalar::Util 'refaddr'; + +# BNG Modules +use BNGUtils; +use SpeciesGraph; +use Species; +use RateLaw; +use EnergyPattern; +use SpeciesList; +use MoleculeTypesList; +use RxnList; +use CartesianProduct; +use RefineRule; + + + +# TODO: implement TotalRate feature for Network simulations +# (currently implemented only for XML network-free output) +# --Justin 2dec2010 + +struct RxnRule => +{ + Name => '$', # Name of rule + + Reactants => '@', # Arrays of SpeciesGraphs + Products => '@', # Arrays of SpeciesGraphs + + Rmatches => '@', # Array of Maps onto SpeciesGraphs selected by Reactants SpeciesGraphs + + Rinclude => '@', # Array of patterns to use as context for selecting reactants + Pinclude => '@', # Array of patterns to use as context for selecting products + Rexclude => '@', # Array of patterns to exclude from reactant matches + Pexclude => '@', # Array of patterns to exclude from products + + MapF => '%', # Map from reactants to products 'rP.rM.rC' -> 'pP.pM.pC' + MapR => '%', # Map from products to reactants 'pP.pM.pC' -> 'rP.rM.rC' + + RateLaw => 'RateLaw', # RateLaw + TotalRate => '$', # indicates whether the ratelaws corresponding to this rule define a TotalRate (1) + # or a PerSite rate (default=0) + + Priority => '$', + MultScale => '$', # Factor by which to scale multiplicity to account for symmetry in rule + + RuleInstances => 'CartesianProduct', # object that iterates through instances of the reaction rule + + # The operations performed by the rule + EdgeAdd => '@', + EdgeDel => '@', + MolAdd => '@', + MolDel => '@', + CompStateChange => '@', + ChangeCompartment => '@', + + RRefs => '%', # Refs to objects on reactants side of rule + PRefs => '%', # Refs + + Direction => '$', # direction of rule: forward=1, reverse=-1 + + # operation modifiers + DeleteMolecules => '$', # If True, deleting a molecule in a species will remove only that molecule. + # Default is unset, and behavior of deletion is determined automatically. + MoveConnected => '$', # If True, transporting a molecule in a species will move all molecules + # connected to the first molecule by a path contained in the same compartment. + ReactionCenter => '@', # array of reaction centers for each reactant pattern in RxnRule --justin + RxnLabels => '%', # track canonical reaction labels to eliminate reduncant reactions + + StringID => '$' +}; + + +### +### +### + + +# create copy of a reaction rule +sub copy +{ + my $rr = shift @_; + + my $rr_copy = RxnRule::new(); + $rr_copy->Name( $rr->Name ); + + @{$rr_copy->Reactants} = map {$_->copy()} @{$rr->Reactants}; + @{$rr_copy->Products} = map {$_->copy()} @{$rr->Products}; + + my $ir = 0; + while ( $ir < @{$rr->Reactants} ) + { + push @{$rr_copy->Rinclude}, [ map {$_->copy()} @{$rr->Rinclude->[$ir]} ]; + push @{$rr_copy->Rexclude}, [ map {$_->copy()} @{$rr->Rexclude->[$ir]} ]; + ++$ir; + } + + my $ip = 0; + while ( $ip < @{$rr->Products} ) + { + push @{$rr_copy->Pinclude}, [ map {$_->copy()} @{$rr->Pinclude->[$ip]} ]; + push @{$rr_copy->Pexclude}, [ map {$_->copy()} @{$rr->Pexclude->[$ip]} ]; + ++$ip; + } + + @{$rr_copy->Rmatches} = map { [@{$_}] } @{$rr->Rmatches}; + + %{$rr_copy->MapF} = %{$rr->MapF}; + %{$rr_copy->MapR} = %{$rr->MapR}; + + $rr_copy->RateLaw( $rr->RateLaw->copy() ) if ( defined $rr->RateLaw ); + + $rr_copy->TotalRate( $rr->TotalRate ); + $rr_copy->Priority( $rr->Priority ); + $rr_copy->MultScale( $rr->MultScale ); + + if ( defined $rr->RuleInstances ) + { + $rr_copy->RuleInstances( $rr_copy->RuleInstances->copy() ); + $rr_copy->RuleInstances->Lists( [@{$rr_copy->Rmatches}] ); + } + + @{$rr_copy->EdgeAdd} = map { [@$_] } @{$rr->EdgeAdd}; + @{$rr_copy->EdgeDel} = map { [@$_] } @{$rr->EdgeDel}; + @{$rr_copy->MolAdd} = map { [@$_] } @{$rr->MolAdd}; + @{$rr_copy->MolDel} = @{$rr->MolDel}; + @{$rr_copy->CompStateChange} = map { [@$_] } @{$rr->CompStateChange}; + @{$rr_copy->ChangeCompartment} = map { [@$_] } @{$rr->ChangeCompartment}; + + %{$rr_copy->RRefs} = %{$rr->RRefs}; + %{$rr_copy->PRefs} = %{$rr->PRefs}; + + $rr_copy->Direction( $rr->Direction ); + + $rr_copy->DeleteMolecules( $rr->DeleteMolecules ); + $rr_copy->MoveConnected( $rr->MoveConnected ); + + @{$rr_copy->ReactionCenter} = @{$rr->ReactionCenter}; + %{$rr_copy->RxnLabels} = %{$rr->RxnLabels}; + + $rr_copy->StringID( $rr->StringID ); + + return $rr_copy; +} + + + +### +### +### + + +sub resetLabels +{ + my $rr = shift; + + %{$rr->RxnLabels} = (); + $rr->StringID( undef ); +} + + + +### +### +### + + + +sub newRxnRule +{ + my $string = shift @_; + my $model = shift @_; + my $linenum = @_ ? shift @_ : "?"; + + my ( $err, $sep, $reversible ); + my $name; + + my $DeleteMolecules = 0; + my $MoveConnected = 0; + my $TotalRate = 0; + + # get parameter list, compartment list and molecule type list + my $plist = $model->ParamList; + my $clist = $model->CompartmentList; + my $mtlist = $model->MoleculeTypesList; + + # Remove leading whitespace + $string =~ s/^\s*//; + + # save original text of rule for displaying warnings + (my $rule_text = $string) =~ s/\s+/ /g; + + # Check for a label at the beginning of the string + if ( $string =~ s/^([\w\s]*\w)\s*:\s*// ) + { + $name = $1; + + # Check for whitespace + if ( $1 =~ /\s/ ) + { + BNGUtils::line_error("Reaction rule label '$name' contains white space. This is deprecated (BioNetGen >= 2.2.3).", $linenum); + } + + # Check for a leading number + if ( $1 =~ /^\d/ ) + { + BNGUtils::line_error("Reaction rule label '$name' begins with a number.", $linenum); + } + } + elsif ( $string =~ /^0\s*(\+|->|<->)/ ) + { # We found a numerical token that appears to be a species pattern (perhaps the null pattern?). + # Don't strip this token! + } + elsif ( $string =~ s/^(\d+)\s+// ) + { # We found a numerical token that appears to be a Reaction Rule index. + # Strip the index and assign it as the name. + $name = $1; + } + + # read reactant patterns + my @reac = (); + my %labels = (); + my %rrefs = (); + my %prefs = (); + $sep = '^\s*[+]\s*|^\s*()\s*'; # "+" or "->" or "<->" + my $g; + my $ipatt = -1; + + # Parse Reactant Patterns + while ($string) + { + $g = SpeciesGraph->new(); + $err = $g->readString( \$string, $clist, 0, $sep, $mtlist ); + if ($err) { return [], $err; } + + # warn about deprecated '$' + if ($g->Fixed) + { + my $msg = "Fixing reactant quantity in reaction rule with '\$' syntax is deprecated (BioNetGen >= 2.2.3)."; + BNGUtils::line_warning($msg, $linenum); + } + + unless ( $g->isNull() ) + { + # increment pattern count! + ++$ipatt; + + # Check Labels for this Reactant: + my $label = $g->Label; + if ( defined $label and $label ne '' ) + { + if ( exists $labels{ $label } ) + { return [], "Repeated label '$label' in reactants of reaction rule"; } + $labels{ $label } = "RP"; + $rrefs{ $label } = $ipatt; + } + + # Checking Molecules... + my $imol = -1; + foreach my $mol ( @{$g->Molecules} ) + { + ++$imol; + my $label = $mol->Label; + if ( defined $label ) + { + if ( exists $labels{ $label } ) { return [], "Repeated label '$label' in reactants of reactant rule"; } + $labels{ $label } = "RM"; + $rrefs{ $label } = join '.', ($ipatt, $imol); + } + my $icomp = -1; + + # Checking Components... + for my $comp ( @{ $mol->Components } ) + { + ++$icomp; + $label = $comp->Label; + if ( defined $label ) + { + if ( exists $labels{ $label } ) { return [], "Repeated label '$label' in reactants of reaction rule"; } + $labels{ $label } = "RC"; + $rrefs{ $label } = join '.', ($ipatt, $imol, $icomp); + } + } + } + + # Save this reactant + push @reac, $g; + } + + # Find next separator (some problem with string if there is no separator) + unless ( $string =~ s/$sep// ) { + return ( [], "Invalid syntax in reaction rule: $string" ); + } + + # If the arrow operator was the next separator, then it's captured in $1 + if ($1) + { # Check if this reaction is reversible + $reversible = ( $1 eq "<->" ) ? 1 : 0; + # We're done with Reactants, so exit this loop + last; + } + } + + # Read Product Patterns + my @prod = (); + $sep = '^\s*([+])\s*|^\s+'; # "+" or " " + $ipatt = -1; + while ($string) + { + my $g = SpeciesGraph->new(); + $err = $g->readString( \$string, $clist, 0, $sep, $mtlist ); + if ($err) { return [], $err; } + + # warn about deprecated '$' + if ($g->Fixed) + { + my $msg = "Fixing product quantity in reaction rule with '\$' syntax is deprecated (BioNetGen >= 2.2.3)."; + BNGUtils::line_warning($msg, $linenum); + } + + unless ( $g->isNull() ) + { + ++$ipatt; + # Checking Labels for this Species.. + my $label = $g->Label; + if ( defined $label and $label ne '' ) + { + if ( exists $labels{ $label } ) + { + if ( $labels{ $label } eq 'RP' ) + { # found matching label in reactants + $labels{ $label } = "found"; + } + elsif ( $labels{ $label } =~ /^(RM|RC)$/ ) + { # found matching label in reactants, but wrong object type + return [], "Label '$label' refers to incompatible objects in the reactants and products of rule"; + } + elsif ( $labels{ $g->Label } =~ /^(found|PP|PM|PC)$/ ) + { # label was already matched, this must be a duplicate! + return [], "Repeated label '$label' in products of reaction rule"; + } + } + else + { # this label was not found among the reactants + $labels{ $label } = 'PP' + } + $prefs{ $label } = $ipatt; + } + + # Checking Molecules... (verify correspondence and uniqueness!) + my $imol = -1; + foreach my $mol ( @{ $g->Molecules } ) + { + ++$imol; + my $label = $mol->Label; + if ( defined $label and $label ne '' ) + { + if ( exists $labels{ $label } ) + { + if ( $labels{ $label } eq 'RM' ) + { # found matching label in reactants + $labels{ $label } = "found"; + } + elsif ( $labels{ $g->Label } =~ /^(RP|RC)$/ ) + { # found matching label in reactants, but wrong object type + return [], "Label '$label' refers to incompatible objects in the reactants and products of rule"; + } + elsif ( $labels{ $g->Label } =~ /^(found|PP|PM|PC)$/ ) + { # label was already matched, this must be a duplicate! + return [], "Repeated label '$label' in products of reaction rule"; + } + } + else + { # this label was not found among the reactants + $labels{ $label } = 'PM' + } + $prefs{$label} = join '.', ($ipatt, $imol); + } + + # Checking Components... + my $icomp = -1; + for my $comp ( @{ $mol->Components } ) + { + ++$icomp; + $label = $comp->Label; + + #print "label=$label\n"; + if ( defined $label and $label ne '' ) + { + if ( exists $labels{ $label } ) + { + if ( $labels{ $label } eq 'RC' ) + { # found matching label in reactants + $labels{ $label } = "found"; + } + elsif ( $labels{ $g->Label } =~ /^(RP|RM)$/ ) + { # found matching label in reactants, but wrong object type + return [], "Label '$label' refers to incompatible objects in the reactants and products of rule"; + } + elsif ( $labels{ $g->Label } =~ /^(found|PP|PM|PC)$/ ) + { # label was already matched, this must be a duplicate! + return [], "Repeated label '$label' in products of reaction rule"; + } + } + else + { # this label was not found among the reactants + $labels{ $label } = 'PC'; + } + $prefs{$label} = join '.', ($ipatt, $imol, $icomp); + } + } + } + + # Save this Product pattern + push @prod, $g; + } + + # Check for next separator (store a "+" separator in $1) + $string =~ s/$sep//; + # See if there's more Products to parse.. + last unless $1; + } + + + # Check for labels found in Reactants but not Products and vice versa... + while ( my ($label, $resolution) = each %labels ) + { + if ($resolution =~ /^(RM|RC)$/ ) + { + my $msg = "Label '$label' appears in the reactants but not the products of rule: $rule_text. " + ."The molecule corresponding to labeled object will be deleted when the rule fires. " + ."Please double-check rule if this is not your intention."; + BNGUtils::line_warning($msg, $linenum); + + } + elsif ( $resolution =~ /^(PM|PC)$/ ) + { + my $msg = "Label '$label' appears in the products but not the reactants of rule: $rule_text. " + ."The molecule corresponding to labeled object will be synthesized when the rule fires. " + ."Please double-check rule if this is not your intention."; + BNGUtils::line_warning($msg, $linenum); + } + } + + + # Read rateLaw + my $rl; + my @rate_laws = (); + + + # Look for TotalRate attribute + # (default behavior is PerSite rate) + if ( $string =~ s/(^|\s)TotalRate(\s|$)/$2/ ) + { $TotalRate = 1; } + + # Extract the Ratelaws.. + + # Get forward ratelaw.. + # temporarily add Reference tags as names in the ParamList + if (%rrefs) { setRefs(\%rrefs, '', $plist); } + # Parse and Create the ratelaw + ( $rl, $err ) = RateLaw::newRateLaw( \$string, $model, $TotalRate, \@reac ); + if ($err) { return [], $err; } + # unset temporary names of Reference tags + if (%rrefs) { unsetRefs(\%rrefs, $plist); } + # Save the ratelaw + push @rate_laws, $rl; + + # Reversible rule requires two valid rate laws + if ($reversible) + { + if ($string =~ /^\s*,/) + { + if ($rl->Type eq "Arrhenius") + { return [], "Found second ratelaw, but Arrhenius rate law is sufficient for both directions"; } + + # get reverse rate law + $string =~ s/^\s*,\s*//; + if (%prefs) { setRefs( \%prefs, '', $plist ); } + ($rl, $err) = RateLaw::newRateLaw( \$string, $model, $TotalRate, \@prod ); + if ($err) { return [], $err; } + if (%prefs) { unsetRefs( \%prefs, $plist ); } + push @rate_laws, $rl; + } + else + { # can't find second rate law + if ( $rl->Type eq "Arrhenius" ) + { # the forward ratelaw will suffice for the forward and reverse rule.. + # first make sure there are no undefined local args for the reverse ratelaw + my $last = @{$rl->Constants}-1; + my @local_args = @{$rl->Constants}[2..$last]; + my @missing_args = grep {not exists $prefs{$_}} @local_args; + if (@missing_args) + { return [], "Arrhenius rate law has undefined local arguments for the reverse direction"; } + + push @rate_laws, $rl; + } + else + { return [], "Expecting--but did not find--second ratelaw for reversible rule"; } + } + } + else + { + if ($string =~ /^\s*,/) { return [], "Unidirection reaction may have only one rate law"; } + } + + #print STDERR "rateLaw = ", $rl->toString(), "\n"; + + + # NOTE1: keywords can be in any order following the ratelaws. + # NOTE2: made keyword extraction safer by checking for white space characters + # or end of string around the keyword. Also, if keyword is extracted midstring + # a space is left in place of keyword. --Justin + + # Set optional priority of rule + my $priority = 0; + if ( $string =~ s/(^|\s)priority\s*=\s*(\S+)(\s|$)/$3/ ) { $priority = $2; } + + # Set DeleteMolecules attribute + if ( $string =~ s/(^|\s)DeleteMolecules(\s|$)/$2/ ) { $DeleteMolecules = 1; } + + # Set MoveConnected attribute + # This flag controls the behavior of a molecule transport rule. + # If true, then a molecule transport will carry all molecules in the species + # connected to the first molecule through a path in the same compartment which + # are NOT named in the pattern. + if ( $string =~ s/(^|\s)MoveConnected(\s|$)/$2/ ) { $MoveConnected = 1; } + + + # Process exclude_reactants/products + my @Rexclude = (); + foreach my $reac (@reac) + { push @Rexclude, []; } + + my @Pexclude = (); + foreach my $prod (@prod) + { push @Pexclude, []; } + + while ( $string =~ s/exclude_(\w+)(\S+)// ) + { + my $type = $1; + my $arg = $2; + if ( !( $arg =~ s/^\(// ) ) { + return ( [], + "Arguments to exclude_$type must be enclosed in parenthesis" + ); + } + if ( !( $arg =~ s/\)$// ) ) { + return ( [], "exclude_$type missing close parenthesis" ); + } + + # First argument is number of reactant or product + if ( !( $arg =~ s/^\s*(\d+)\s*[,]// ) ) { + return ( [], + "exclude_$type first argument must be index of $type" ); + } + my $index = $1 - 1; + + if ( $type eq "reactants" ) { + my $max_index = $#reac; + if ( $index < 0 || $index > $max_index ) { + return ( [], "exclude_$type index $index out of range" ); + } + my $sep = '^,'; + while ($arg) { + $g = SpeciesGraph->new(); + $err = $g->readString( \$arg, $clist, 0, $sep, $mtlist ); + $arg =~ s/$sep//; + if ($err) { return ( [], $err ) } + push @{ $Rexclude[$index] }, $g; + } + } + elsif ( $type eq "products" ) { + my $max_index = $#prod; + if ( $index < 0 || $index > $max_index ) { + return ( [], "exclude_$type index $index out of range" ); + } + my $sep = '^,'; + while ($arg) { + $g = SpeciesGraph->new(); + $err = $g->readString( \$arg, $clist, 0, $sep, $mtlist ); + $arg =~ s/$sep//; + if ($err) { return ( [], $err ) } + push @{ $Pexclude[$index] }, $g; + } + } + else { + return ( [], "Unrecognized function exclude_$type" ); + } + } + + + # Process include_reactants/products + my @Rinclude = (); + foreach my $reac (@reac) + { push @Rinclude, []; } + + my @Pinclude = (); + foreach my $prod (@prod) + { push @Pinclude, []; } + + while ( $string =~ s/include_(\w+)(\S+)// ) + { + my $type = $1; + my $arg = $2; + if ( !( $arg =~ s/^\(// ) ) { + return [], "Arguments to include_$type must be enclosed in parenthesis"; + } + if ( !( $arg =~ s/\)$// ) ) { + return [], "include_$type missing close parenthesis"; + } + + # First argument is number of reactant or product + if ( !( $arg =~ s/^\s*(\d+)\s*[,]// ) ) { + return [], "include_$type first argument must be index of $type"; + } + my $index = $1 - 1; + + if ( $type eq "reactants" ) { + my $max_index = $#reac; + if ( $index < 0 || $index > $max_index ) { + return [], "include_$type index $index out of range"; + } + my $sep = '^,'; + while ($arg) { + $g = SpeciesGraph->new(); + $err = $g->readString( \$arg, $clist, 0, $sep, $mtlist ); + $arg =~ s/$sep//; + if ($err) { return ( [], $err ) } + push @{$Rinclude[$index]}, $g; + } + } + elsif ( $type eq "products" ) { + my $max_index = $#prod; + if ( $index < 0 || $index > $max_index ) { + return ( [], "include_$type index $index out of range" ); + } + my $sep = '^,'; + while ($arg) { + $g = SpeciesGraph->new(); + $err = $g->readString( \$arg, $clist, 0, $sep, $mtlist ); + $arg =~ s/$sep//; + if ($err) { return ( [], $err ) } + push @{ $Pinclude[$index] }, $g; + } + } + else { + return [], "Unrecognized function include_$type"; + } + } + + # String should be empty now, otherwise there may be a problem. + if ( $string =~ /\S+/ ) { + my $err = sprintf "Syntax error in reaction rule at $string"; + return [], $err; + } + + + my $rrs = []; + # Construct Forward RxnRule + my $rr = RxnRule->new(); + if ( defined $name ) { $rr->Name($name); } + $rr->Reactants( [@reac] ); + $rr->Products( [@prod] ); + $rr->Priority($priority); + $rr->RateLaw( $rate_laws[0] ); + $rr->Rexclude( [@Rexclude] ); + $rr->Pexclude( [@Pexclude] ); + $rr->Rinclude( [@Rinclude] ); + $rr->Pinclude( [@Pinclude] ); + $rr->Direction(1); + $rr->TotalRate($TotalRate); + $rr->DeleteMolecules($DeleteMolecules); + $rr->MoveConnected($MoveConnected); + $rr->RRefs( {%rrefs} ); + $rr->PRefs( {%prefs} ); + + # Find mapping of reactants onto products + if ( $err = $rr->findMap($mtlist) ) { return [], $err; } + push @$rrs, $rr; + + if ($reversible) + { + $rr = RxnRule->new(); + #if ( defined $name ) { $rr->Name("${name}(reverse)"); } + if ( defined $name ) { $rr->Name("_reverse_${name}"); } + $rr->Reactants( [@prod] ); + $rr->Products( [@reac] ); + $rr->Priority($priority); + $rr->RateLaw( $rate_laws[1] ); + $rr->Pexclude( [@Rexclude] ); + $rr->Rexclude( [@Pexclude] ); + $rr->Pinclude( [@Rinclude] ); + $rr->Rinclude( [@Pinclude] ); + $rr->Direction(-1); + $rr->TotalRate($TotalRate); + $rr->DeleteMolecules($DeleteMolecules); + $rr->MoveConnected($MoveConnected); + $rr->RRefs( {%prefs} ); + $rr->PRefs( {%rrefs} ); + + # Find mapping of reactants onto products + if ( $err = $rr->findMap($mtlist) ) { return [], $err; } + push @$rrs, $rr; + } + + return $rrs; +} + + + +### +### +### + + + +sub listActions +{ + my $rr = shift; + my $out = ''; + + # Species Creation + foreach my $molAddRef ( @{ $rr->MolAdd } ) + { + my @compInhRefs = @$molAddRef; + my $molRef = shift(@compInhRefs); + my ( $p, $m ) = split (/\./, $molRef); + my $newMol = $rr->Products->[$p]->Molecules->[$m]; + $out .= " # Add Species " . $newMol->toString() . "\n"; + } + + # State changes + foreach my $sc ( @{ $rr->CompStateChange } ) + { + ( my $p, my $sR, my $sP ) = @{$sc}; + if ( !defined($sR) ) + { # print wildcard explicitly + $sR = '?'; + } + $out .= " # StateChange($p,$sR->$sP)\n"; + } + + # Compartment changes format: + # + # species: ["ipatt", origin_compartment, destination_compartment, cytosis] + # molecule: ["ipatt.imol", origin_compartment, destination_compartment, cytosis] + # component: ["ipatt.imol.icomp", origin_compartment, destination_compartment, cytosis] + # + # cytosis = 1 if endocytosis (flip orientation of baggage molecules) + # cytosis =-1 if exocytosis (no flip) + # cytosis = 0 otherwise + foreach my $compartment_change ( @{ $rr->ChangeCompartment } ) + { + my ( $ref, $compartR, $compartP, $cytosis ) = @{$compartment_change}; + ( $compartR, $compartP ) = ( $compartR->Name, $compartP->Name ); + $out .= " # ChangeCompartment($ref,$compartR,$compartP,$cytosis)\n"; + } + + # Binding + foreach my $ea ( @{ $rr->EdgeAdd } ) + { + ( my $p1, my $p2 ) = @{$ea}; + $out .= " # Bind($p1,$p2)\n"; + } + + # Dissociation + foreach my $ed ( @{ $rr->EdgeDel } ) + { + ( my $p1, my $p2 ) = @{$ed}; + $out .= " # Unbind($p1,$p2)\n"; + } + + # Molecule Deletion + foreach my $molRef ( @{ $rr->MolDel } ) + { + my ( $p, $m ) = split (/\./, $molRef); + if ( defined($m) ) { + $out .= " # Delete Molecule " + . $rr->Reactants->[$p]->Molecules->[$m]->toString() . "\n"; + } + else { + $out .= + " # Delete Pattern " . $rr->Reactants->[$p]->toString() . "\n"; + } + } + + return ($out); +} + + +## +## + + +# write RxnRule to a BNGL string +sub toString +{ + my $rr = shift @_; + my $rr_rev = @_ ? shift @_ : undef; + + my $string = ''; + + # Reaction name + # Name is an index unless it contains non-digit character + if ( defined $rr->Name and $rr->Name ne '' ) + { $string .= $rr->Name . ": "; } + + # Reactant Patterns + if ( @{$rr->Reactants} ) + { + my $i = 0; + foreach my $g ( @{$rr->Reactants} ) + { + if ( $i != 0 ) { $string .= " + "; } + $string .= $g->toString(); + ++$i; + } + } + else + { # null pattern + $string .= SpeciesGraph::getNullString(); + } + + # Directional Arrow + $string .= (defined $rr_rev) ? " <-> " : " -> "; + + # Product Patterns + if ( @{$rr->Products} ) + { + my $i = 0; + foreach my $g ( @{$rr->Products} ) + { + if ( $i != 0 ) { $string .= " + "; } + $string .= $g->toString(); + ++$i; + } + } + else + { # null pattern + $string .= SpeciesGraph::getNullString(); + } + + # Ratelaw + $string .= " " . $rr->RateLaw->toString(); + if ($rr_rev and not ($rr->RateLaw->Type eq "Arrhenius") ) + { $string .= ", " . $rr_rev->RateLaw->toString(); } + + # Priority + if ( $rr->Priority != 0 ) + { $string .= sprintf " priority=%d", $rr->Priority; } + + # Include/Exclude + foreach my $i ( 0 .. $#{$rr->Rexclude} ) + { + next unless ( @{$rr->Rexclude->[$i]} ); + $string .= " exclude_reactants("; + $string .= $i + 1; + foreach my $g ( @{$rr->Rexclude->[$i]} ) + { $string .= ',' . $g->toString(); } + $string .= ")"; + } + + foreach my $i ( 0 .. $#{$rr->Pexclude} ) + { + next unless ( @{$rr->Pexclude->[$i]} ); + $string .= " exclude_products("; + $string .= $i + 1; + foreach my $g ( @{$rr->Pexclude->[$i]} ) + { $string .= ',' . $g->toString(); } + $string .= ")"; + } + + foreach my $i ( 0 .. $#{$rr->Rinclude} ) + { + next unless ( @{$rr->Rinclude->[$i]} ); + $string .= " include_reactants("; + $string .= $i + 1; + foreach my $g ( @{$rr->Rinclude->[$i]} ) + { $string .= ',' . $g->toString(); } + $string .= ")"; + } + + foreach my $i ( 0 .. $#{$rr->Pinclude} ) + { + next unless ( @{$rr->Pinclude->[$i]} ); + $string .= " include_products("; + $string .= $i + 1; + foreach my $g ( @{$rr->Pinclude->[$i]} ) + { $string .= ',' . $g->toString(); } + $string .= ")"; + } + + # Keywords + $string .= " TotalRate" if ( $rr->TotalRate ); + $string .= " DeleteMolecules" if ( $rr->DeleteMolecules ); + $string .= " MoveConnected" if ( $rr->MoveConnected ); + + return $string; +} + + + +### +### +### + + + +sub toStringSSC +{ + my $rr = shift; + my $rr_rev = (@_) ? shift : 0; + my $pstring = ""; + my $rstring = ""; + my $rstring2 = ""; + my $finalString = ""; + my $errmsg = 0; + my %pattern1; #A hash which stores molecue index for pattern1 as value and key as $mol_index + my %pattern2; + my $mol_index = 1; + my $seen_bond = 0; #This keeps track of the highest edge reached in a molecule + my $checkEdge = 0; #equated to 1 to resolve the molecule that are identified with same edge + my $delMolCase = 0; + my @sameReac1; #while permuting the ractants which do not need any permutation + my %combinations1; #stores the permuted reactant as value, with key as component + my @sameReac2; + my %combinations2; + my %prod1; #stores the permutation of the product as value, with compoennt as key + my %prod2; + my $expR1 = 0; #index to increment 1st reactant permutations + my $expR2 = 0; + my $expP1 = 0; #index to increment ist product permutations + my $expP2 = 0; + my $sameProd1; #string storing not permutated products + my $sameProd2; + + # --Molecule Deletion + my $i = 0; + my $curLabel; + for my $molRef ( @{ $rr->MolDel } ) { + my ( $p, $m ) = split (/\./, $molRef); + if ( $i != 0 ) { $pstring .= ";"; } + if ( defined $m ) + { + my $delMol = $rr->Reactants->[$p]->Molecules->[$m]->toStringSSC(); + $pstring .= "destroy "; + $delMolCase = 1; + } + else + { + my $delMol = $rr->Reactants->[$p]->toStringSSC(); + $pstring .= "destroy complex "; + $delMolCase = 2; + + # SSC needs a tagged molecule for the deletion, so we'll pick + # the first one in the pattern. --Justin + $m = 0; + } + + # just identifying patterns, putting them in teh same hash and giving the labels + # also checks if reaction is on same molecule, assign it as a different label + if ( $p == 0 ) { + if ( exists $pattern1{$m} ) { + $curLabel = $pattern1{$m}; + ++$mol_index; + } + else { + $pattern1{$m} = $mol_index; + $curLabel = $mol_index; + ++$mol_index; + } + } + if ( $p == 1 ) { + if ( exists $pattern2{$m} ) { + $curLabel = $pattern2{$m}; + ++$mol_index; # TODO: missing increment here, is this correct now? --Justin, 15dec2010 + } + else { + $pattern2{$m} = $mol_index; + $curLabel = $mol_index; + ++$mol_index; + } + } + + ++$i; + $pstring .= "Mol" . $curLabel; + } + + # --Species Creation + for my $molAddRef ( @{ $rr->MolAdd } ) { + if ( $i != 0 ) { $pstring .= ";"; } + my @compInhRefs = @$molAddRef; + my $molRef = shift(@compInhRefs); + my ( $p, $m ) = split (/\./, $molRef); + my $newMol = $rr->Products->[$p]->Molecules->[$m]; + my $addMol = $newMol->toString(); + $pstring .= " new "; + $pstring .= $addMol; + ++$i; + } + + for my $ea ( @{ $rr->EdgeAdd } ) { + ( my $p1, my $p2 ) = @{$ea}; + my $pstring1 = $rr->MapR->{$p1}; #Mapping back to reactants + my $pstring2 = $rr->MapR->{$p2}; + + ( my $pat1, my $mol1, my $comp1 ) = split (/\./, $pstring1); + ( my $pat2, my $mol2, my $comp2 ) = split (/\./, $pstring2); + + if ( $i != 0 ) { $pstring .= ";"; } + my $newComp1 = $rr->Reactants->[$pat1]->Molecules->[$mol1]->Components->[$comp1]; + my $newComp2 = $rr->Reactants->[$pat2]->Molecules->[$mol2]->Components->[$comp2]; + + my $tempstring; + ( $tempstring, my $checkComp1 ) = $rr->Reactants->[$pat1]->Molecules->[$mol1]->toStringSSC(); + ( $tempstring, my $checkComp2 ) = $rr->Reactants->[$pat2]->Molecules->[$mol2]->toStringSSC(); + + my $label1; + my $label2; + + if ( $pat1 == 0 ) { + if ( exists $pattern1{$mol1} ) { + $label1 = $pattern1{$mol1}; + ++$mol_index; + } + else { + $pattern1{$mol1} = $mol_index; + $label1 = $mol_index; + ++$mol_index; + } + } + if ( $pat2 == 0 ) { + if ( exists $pattern1{$mol2} ) { + $label2 = $pattern1{$mol2}; + ++$mol_index; + } + else { + $pattern1{$mol2} = $mol_index; + $label2 = $mol_index; + ++$mol_index; + } + } + + if ( $pat1 == 1 ) { + if ( exists $pattern2{$mol1} ) { + $label1 = $pattern2{$mol1}; + ++$mol_index; + } + else { + $pattern2{$mol1} = $mol_index; + $label1 = $mol_index; + ++$mol_index; + } + } + if ( $pat2 == 1 ) { + if ( exists $pattern2{$mol2} ) { + $label2 = $pattern2{$mol2}; + ++$mol_index; + } + else { + $pattern2{$mol2} = $mol_index; + $label2 = $mol_index; + ++$mol_index; + } + } + if ( defined $newComp1->State ) { + $pstring .= " " . "Mol" . $label1 . "\." . $newComp1->Name . "Binds"; + } + else { $pstring .= " " . "Mol" . $label1 . "\." . $newComp1->Name; } + $pstring .= "#"; + + if ( defined $newComp2->State ) { + $pstring .= "Mol" . $label2 . "\." . $newComp2->Name . "Binds"; + } + else { + $pstring .= "Mol" . $label2 . "\." . $newComp2->Name; + } + my $compName1 = $newComp1->Name; + my $compName2 = $newComp2->Name; + + if ( $checkComp1 != 0 ) { + #permute products if its the component with same name + # get the information for same component for that molecule + ( my %compHash ) = $rr->Reactants->[$pat1]->Molecules->[$mol1]->getCompHash(); + foreach my $key ( keys(%compHash) ) { + if ( ( $compHash{$key} ) > 0 ) { + if ( $compName1 == $key ) { + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + my $tempPString; + my $addLabel = $i + 1; + if ( defined $newComp1->State ) { + $tempPString .= " " . "Mol" . $label1 . "\." . $newComp1->Name . $addLabel . "Binds"; + } + else { + $tempPString .= " " . "Mol" . $label1 . "\." . $newComp1->Name . $addLabel; + } + $tempPString .= "#"; + $prod1{$addLabel} = $tempPString; + # print"\n product permutation for $compName1 for $addLabel is $tempPString \n"; + ++$expP1; + } + } + } + } + } + + if ( $checkComp1 == 0 ) { + if ( defined $newComp1->State ) { + $sameProd1 .= " " . "Mol" . $label1 . "\." . $newComp1->Name . "Binds"; + } + else { + $sameProd1 .= " " . "Mol" . $label1 . "\." . $newComp1->Name; + } + $sameProd1 .= "#"; + } + + if ( $checkComp2 == 0 ) { + if ( defined $newComp2->State ) { + $sameProd2 .= " " . "Mol" . $label2 . "\." . $newComp2->Name . "Binds"; + } + else { + $sameProd2 .= " " . "Mol" . $label2 . "\." . $newComp2->Name; + } + } + + if ( $checkComp2 != 0 ) { + #permute products if its the component with same name + ( my %compHash ) = $rr->Reactants->[$pat2]->Molecules->[$mol2]->getCompHash(); + foreach my $key ( keys(%compHash) ) { + if ( ( $compHash{$key} ) > 0 ) { + if ( $compName2 == $key ) { + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + my $tempPString; + my $addLabel = $i + 1; + + if ( defined $newComp2->State ) { + $tempPString .="Mol" . $label2 . "\.". $newComp2->Name . $addLabel . "Binds"; + } + else { + $tempPString .= "Mol" . $label2 . "\.". $newComp2->Name. $addLabel; + } + $prod2{$addLabel} = $tempPString; + ++$expP2; + } + } + } + } + } + ++$i; + + if ( $expP1 != 0 && $expP2 == 0 ) { + for ( my $i = 0 ; $i < $expP1 ; ++$i ) { + my $temp = $prod1{ ( $i + 1 ) }; + $temp .= $sameProd2; + $prod1{ ( $i + 1 ) } = $temp; + #print "\n final permutated string is $temp \n"; + } + } + if ( $expP1 == 0 && $expP2 != 0 ) { + for ( my $i = 0 ; $i < $expP2 ; ++$i ) { + my $temp = $sameProd1; + $temp .= $prod2{ ( $i + 1 ) }; + $prod2{ ( $i + 1 ) } = $temp; + #print "\n final permutated string is $temp \n"; + } + } + if ( $expP1 != 0 && $expP2 != 0 ) { + #see how to iterate if we have to permute both the products + } + # also to check for dangling edges and same edge label for reactions with same component + } + + # --Dissociation + for my $ed ( @{ $rr->EdgeDel } ) { + ( my $p1, my $p2 ) = @{$ed}; + + ( my $pat1, my $mol1, my $comp1 ) = split (/\./, $p1); + ( my $pat2, my $mol2, my $comp2 ) = split (/\./, $p2); + + my $newComp1 = $rr->Reactants->[$pat1]->Molecules->[$mol1]->Components->[$comp1]; + my $newComp2 = $rr->Reactants->[$pat2]->Molecules->[$mol2]->Components->[$comp2]; + my $unbMol1 .= $pat1 . $mol2; + my $unbMol2 .= $pat2 . $mol2; + ( my $name, my $bond ) = split (/#/, $newComp1->toStringSSC()); + # check for molecules not in delMolecules + if ( $delMolCase == 0 ) { + if ( $i != 0 ) { $pstring .= ";"; } + $pstring .= " break " . $bond; + ++$i; + } + } + + my $stateLabel = -1; + # --State changes + for my $sc ( @{ $rr->CompStateChange } ) { + my $checkComp1; + my $checkComp2; + ( my $p, my $sR, my $sP ) = @{$sc}; + ( my $pat1, my $mol1, my $comp1 ) = split (/\./, $p); + if ( $pat1 == 0 ) { + if ( exists $pattern1{$mol1} ) { + $stateLabel = $pattern1{$mol1}; + ++$mol_index; + } + else { + $pattern1{$mol1} = $mol_index; + $stateLabel = $mol_index; + ++$mol_index; + } + + ( my $tempstring, $checkComp1 ) =$rr->Reactants->[$pat1]->Molecules->[$mol1]->toStringSSC(); + } + + if ( $pat1 == 1 ) { + if ( exists $pattern2{$mol1} ) { + $stateLabel = $pattern2{$mol1}; + ++$mol_index; + } + else { + $pattern2{$mol1} = $mol_index; + $stateLabel = $mol_index; + ++$mol_index; + } + ( my $tempstring, $checkComp2 ) =$rr->Reactants->[$pat1]->Molecules->[$mol1]->toStringSSC(); + } + + my $newComp = $rr->Reactants->[$pat1]->Molecules->[$mol1]->Components->[$comp1]->toStringSSC(); + ( my $my_Comp ) = split (/=/, $newComp); + if ( $i != 0 ) { + $pstring .= ";"; + } # As two state changes are separated, cannot bedefined in one line + + ++$i; + $pstring .= " " . "Mol" . $stateLabel . "." . $my_Comp . "=\"" . $sP . "\""; + + if ( defined($checkComp2) and $checkComp2 != 0 ) { #print "\n comes here \n"; + #permute products if its the component with same name + ( my %compHash ) = $rr->Reactants->[$pat1]->Molecules->[$mol1]->getCompHash(); + foreach my $key ( keys(%compHash) ) { + if ( ( $compHash{$key} ) > 0 ) { + if ( $key == $my_Comp ) { + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + my $tempPString; + my $addLabel = $i + 1; + $tempPString .= " " . "Mol". $stateLabel . "." . $my_Comp . $addLabel . "=\"" . $sP . "\""; + $prod2{$addLabel} = $tempPString; + #print"\n product permutation!!! for $my_Comp for $addLabel is $tempPString \n"; + ++$expP2; + } + } + } + } + } + if ( defined($checkComp2) and $checkComp1 != 0 ) { #print "\n comes here in 1 \n"; + #permute products if its teh component with same name + ( my %compHash ) = $rr->Reactants->[$pat1]->Molecules->[$mol1]->getCompHash(); + foreach my $key ( keys(%compHash) ) { + if ( ( $compHash{$key} ) > 0 ) { + if ( $my_Comp == $key ) { + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + my $tempPString; + my $addLabel = $i + 1; + $tempPString .= " " . "Mol" . $stateLabel . ".". $my_Comp . $addLabel . "=\"" . $sP . "\""; + $prod1{$addLabel} = $tempPString; + #print"\n product permutation !!!for $my_Comp for $addLabel is $tempPString \n"; + ++$expP1; + } + } + } + } + } + } + + # Starting reactant side from here + if ( $mol_index <= 2 ) { + my $count = 0; + while ( defined( $rr->Reactants->[0]->Molecules->[$count] ) ) { + foreach my $key ( keys(%pattern1) ) { + if ( $key == $count ) { + my $temp = "Mol" . $pattern1{$key} . ":"; + push( @sameReac1, $temp ); + $rstring .= $temp; + } + } + ( my $temprstring, my $checkComp1 ) = $rr->Reactants->[0]->Molecules->[$count]->toStringSSC(); + $rstring .= $temprstring; + if ( $checkComp1 == 0 ) { push( @sameReac1, $temprstring ) } + if ( $checkComp1 != 0 ) { + #permute products if its teh component with same name + ( my %compHash ) = $rr->Reactants->[0]->Molecules->[$count]->getCompHash(); + foreach my $key ( keys(%compHash) ) { + if ( ( $compHash{$key} ) > 0 ) { + my $searchLabel .= $key . "#"; + my $stateSearchLabel .= $key . "Binds" . "#"; + if ( $temprstring =~ /(?<=$searchLabel)[\d\_]/ ) { + $temprstring =~ s/(?<=$searchLabel)[\d\_]//; + my $putBond; + for my $compObject (@{$rr->Reactants->[0]->Molecules->[$count]->Components}){ + my $tempName = $compObject->Name; + if ( $tempName == $key ) { + for my $edge ( @{ $compObject->Edges } ) { + if ( $edge =~ /^\d+$/ ) { + $putBond = $edge + 1; + } + else { $putBond = "$edge"; } + } + } + } + # here is just to tell that ok at this spot put the permuted molecule + push( @sameReac1, "here" ); + #now permute reactants + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + my $tempRString; + ++$expR1; + my $addLabel = $i + 1; + $tempRString = $temprstring; + my $newsearchLabel .= $key . $addLabel . "#"; + my $newaddLabel .= $newsearchLabel . $putBond; + $tempRString =~ s/$newsearchLabel/$newaddLabel/; + $combinations1{$addLabel} = $tempRString; + #print "\n reactant permutation for $key for $addLabel is $tempRString \n"; + } + } + if ( $temprstring =~ /(?<=$stateSearchLabel)\d/ ) { + $temprstring =~ s/(?<=$stateSearchLabel)\d//; + my $putBond; + for my $compObject (@{$rr->Reactants->[0]->Molecules->[$count]->Components}){ + my $tempName = $compObject->Name; + if ( $tempName == $key ) { + for my $edge ( @{ $compObject->Edges } ) { + $putBond = $edge + 1; + } + } + } + push( @sameReac1, "here" ); + #now permute reactants + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + my $tempRString; + ++$expR1; + my $addLabel = $i + 1; + $tempRString = $temprstring; + my $newsearchLabel .= + $key . $addLabel . "Binds" . "#"; + my $newaddLabel .= $newsearchLabel . $putBond; + $tempRString =~ s/$newsearchLabel/$newaddLabel/; + $combinations1{$addLabel} = $tempRString; + + # print "\n reactant permutation for $key for $addLabel is $tempRString \n"; + } + } + else { push( @sameReac1, $temprstring ); } + } + } + } + ++$count; + } + } + + elsif ( $mol_index > 2 ) { + my $count = 0; + while ( defined( $rr->Reactants->[0]->Molecules->[$count] ) ) { + foreach my $key ( keys(%pattern1) ) { + if ( $key == $count ) { + my $temp = "Mol" . $pattern1{$key} . ":"; + push( @sameReac1, $temp ); + $rstring .= $temp; + } + } + ( my $temprstring, my $checkComp1 ) = $rr->Reactants->[0]->Molecules->[$count]->toStringSSC(); + $rstring .= $temprstring; + if ( $checkComp1 == 0 ) { push( @sameReac1, $temprstring ) } + if ( $checkComp1 != 0 ) { + + #permute products if its teh component with same name + ( my %compHash ) = $rr->Reactants->[0]->Molecules->[$count]->getCompHash(); + foreach my $key ( keys(%compHash) ) { + if ( ( $compHash{$key} ) > 0 ) { + my $searchLabel .= $key . "#"; + my $stateSearchLabel .= $key . "Binds" . "#"; + if ( $temprstring =~ /(?<=$searchLabel)[\d\_]/ ) { + $temprstring =~ s/(?<=$searchLabel)[\d\_]//; + my $putBond; + for my $compObject (@{$rr->Reactants->[0]->Molecules->[$count]->Components}){ + my $tempName = $compObject->Name; + if ( $tempName == $key ) { + for my $edge ( @{ $compObject->Edges } ) { + if ( $edge =~ /^\d+$/ ) { + $putBond = $edge + 1; + } + else { $putBond = "$edge"; } + } + } + } + push( @sameReac1, "here" ); + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + ++$expR1; + my $tempRString; + my $addLabel = $i + 1; + $tempRString = $temprstring; + my $newsearchLabel .= $key . $addLabel . "#"; + my $newaddLabel .= $newsearchLabel . $putBond; + $tempRString =~ s/$newsearchLabel/$newaddLabel/; + $combinations1{$addLabel} = $tempRString; + } + } + if ( $temprstring =~ /(?<=$stateSearchLabel)\d/ ) { + $temprstring =~ s/(?<=$stateSearchLabel)\d//; + my $putBond; + for my $compObject (@{$rr->Reactants->[0]->Molecules->[$count]->Components}){ + my $tempName = $compObject->Name; + if ( $tempName == $key ) { + for my $edge ( @{ $compObject->Edges } ) { + $putBond = $edge + 1; + } + } + } + push( @sameReac1, "here" ); + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + ++$expR1; + my $tempRString; + my $addLabel = $i + 1; + $tempRString = $temprstring; + my $newsearchLabel .=$key . $addLabel . "Binds" . "#"; + my $newaddLabel .= $newsearchLabel . $putBond; + $tempRString =~ s/$newsearchLabel/$newaddLabel/; + $combinations1{$addLabel} = $tempRString; + } + } + else { push( @sameReac1, $temprstring ); } + } + } + } + ++$count; + #print "\n array is @sameReac1\n"; + } + $count = 0; + foreach my $key ( keys(%pattern2) ) { + if ( defined($key) ) { + $rstring2 .= "Mol"; + } + } + + if ( $rstring2 ne "" ) { + $rstring2 = ""; + $count = 0; + while ( defined( $rr->Reactants->[1]->Molecules->[$count] ) ) { + foreach my $key ( keys(%pattern2) ) { + if ( $key == $count ) { + $rstring2 .= "Mol" . $pattern2{$key} . ":"; + } + } + ( my $temprstring, my $checkComp2 ) = $rr->Reactants->[1]->Molecules->[$count]->toStringSSC(); + $rstring2 .= $temprstring; + if ( $checkComp2 == 0 ) { push( @sameReac2, $temprstring ) } + if ( $checkComp2 != 0 ) { + + #permute products if its teh component with same name + ( my %compHash ) = $rr->Reactants->[1]->Molecules->[$count]->getCompHash(); + foreach my $key ( keys(%compHash) ) { + if ( ( $compHash{$key} ) > 0 ) { + my $searchLabel .= $key . "#"; + my $stateSearchLabel .= $key . "Binds" . "#"; + if ( $temprstring =~ /(?<=$searchLabel)[\d\_]/ ) { + $temprstring =~ s/(?<=$searchLabel)[\d\_]//; + my $putBond; + for my $compObject (@{$rr->Reactants->[1]->Molecules->[$count]->Components}){ + my $tempName = $compObject->Name; + if ( $tempName == $key ) { + for my $edge ( @{ $compObject->Edges } ) + { + if ( $edge =~ /^\d+$/ ) { + $putBond = $edge + 1; + } + else { $putBond = "$edge"; } + } + } + } + push( @sameReac2, "here" ); + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + ++$expR2; + my $tempRString; + my $addLabel = $i + 1; + $tempRString = $temprstring; + my $newsearchLabel .=$key . $addLabel . "#"; + my $newaddLabel .=$newsearchLabel . $putBond; + $tempRString =~ s/$newsearchLabel/$newaddLabel/; + $combinations2{$addLabel} = $tempRString; + } + } + if ( $temprstring =~ /(?<=$stateSearchLabel)\d/ ) { + $temprstring =~ s/(?<=$stateSearchLabel)\d//; + my $putBond; + for my $compObject (@{$rr->Reactants->[1]->Molecules->[$count]->Components}){ + my $tempName = $compObject->Name; + if ( $tempName == $key ) { + for my $edge ( @{ $compObject->Edges } ) + { + $putBond = $edge + 1; + } + } + } + push( @sameReac2, "here" ); + #now permute products + my $iter = $compHash{$key}; + for ( $i = 0 ; $i < $iter ; ++$i ) { + ++$expR2; + my $tempRString; + my $addLabel = $i + 1; + $tempRString = $temprstring; + my $newsearchLabel .=$key . $addLabel . "Binds" . "#"; + my $newaddLabel .= $newsearchLabel . $putBond; + $tempRString =~ s/$newsearchLabel/$newaddLabel/; + $combinations2{$addLabel} = $tempRString; + } + } + else { push( @sameReac2, $temprstring ); } + } + } + } + ++$count; + } + } + } + $i = 0; + + + for my $g ( @{ $rr->Reactants } ) { + my %seen_edge; # to resolve dangling edges + ++$i; + ( my $num, my $array ) = $g->findConnected(); + if ( $num > 1 ) { + $errmsg = 1; + print STDOUT"\n WARNING: This rule has been omitted as the translator has detected pattern which is disconnectd according to SSC\n"; + print STDOUT"\n Please expnad the necessary rule patterns. See .rxn file for more details.\n"; + } + + # for seeing same edge labels in a reaction + for my $mol ( @{ $g->Molecules } ) { + for my $comp ( @{ $mol->Components } ) { + for my $edge ( @{ $comp->Edges } ) { + if ( $edge =~ /^\d+$/ ) { + my $edge1 = $edge + 1; + $seen_edge{$edge1} = $edge1 + if exists $seen_edge{$edge1}; + + #the above statement see that in case of a dangling edge, each edge is seen twice; + #It stores the pair as a key and value. + #And whichever key doesn't has a value,that edge is dangling and to be replaced by _. + $seen_edge{$edge1} = 0 if not exists $seen_edge{$edge1}; + if ( $i == 1 + && $seen_bond <= $edge + 1 + ) #keeping record of highest edges in the first pattern + { + $seen_bond = $edge + 1; + } + + #this checks if any edge in second pattern is <= seen_bond, it is a case of edge label, + #and increase all the edges by seen_bond + elsif ( $i != 1 && $edge <= $seen_bond ) { + $checkEdge = 1; + } + } + } + } + } + + my @dangling; #iterating over the seen_edge has to record dangling edges + while ( my ( $key, $value ) = each(%seen_edge) ) { + if ( $value == 0 ) { + push( @dangling, $key ); + } + } + if ( $i == 1 ) { + my $size = @dangling; + if ( $size != 0 ) { + for ( my $iter = 0 ; $iter < $size ; $iter++ ) { + my $dang = pop(@dangling); + $rstring =~ s/(?<=\#)$dang/_/; + } + } + } + if ( $i == 2 ) { + my $size = @dangling; + if ( $size != 0 ) { + for ( my $iter = 0 ; $iter < $size ; $iter++ ) { + my $dang = pop(@dangling); + $rstring2 =~ s/(?<=\#)$dang/_/; + } + } + if ( $checkEdge == 1 ) { + $rstring2 =~ s/(?<=\#)\d/$& + $seen_bond/eg; + } + } + } + + $finalString .= "rxn " . $rstring . " " . $rstring2; + $finalString .= " at " . $rr->RateLaw->toString(); + $finalString .= " -> "; + $finalString .= $pstring; + if ( $finalString =~ /\?/ ) { + $errmsg = 1; + print STDOUT"\n WARNING: This rule has been omitted as SSC does not implement ?. Please see .rxn for more detail \n"; + } + + if ( $rr->Priority != 0 ) { + $errmsg = 1; + print STDOUT" \n WARNING: This rule has been omitted as SSC does not implement priority. Please see .rxn file for more details \n"; + } + + for my $i ( 0 .. $#{ $rr->Rexclude } ) { + next unless ( @{ $rr->Rexclude->[$i] } ); + $errmsg = 1; + print STDOUT"\n WARNING: This rule has been omitted as SSC does not implement Rexclude. Please see .rxn file for more details \n"; + } + + for my $i ( 0 .. $#{ $rr->Pexclude } ) { + next unless ( @{ $rr->Pexclude->[$i] } ); + $errmsg = 1; + print STDOUT"\n WARNING: This rule has been omitted as SSC does not implement Pexclude. Please see .rxn file for more details \n"; + } + + for my $i ( 0 .. $#{ $rr->Rinclude } ) { + next unless ( @{ $rr->Rinclude->[$i] } ); + $errmsg = 1; + print STDOUT"\n WARNING: This rule has been omitted as SSC does not implement Rinclude. Please see .rxn file for more details \n"; + } + + for my $i ( 0 .. $#{ $rr->Pinclude } ) { + next unless ( @{ $rr->Pinclude->[$i] } ); + $errmsg = 1; + print STDOUT"\n WARNING: This rule has been omitted as SSC does not implement Pinclude. Please see .rxn file for more details \n"; + } + + if ( $expR1 == 0 && $expP1 == 0 && $expR2 == 0 && $expP2 == 0 ) { + return ( $finalString, $errmsg ); + } + if ( $expP1 != 0 && $expP2 == 0 ) { + for ( my $i = 1 ; $i <= $expP1 ; ++$i ) { + $finalString .= "\n"; + $finalString .= "rxn " . $rstring . " " . $rstring2; + $finalString .= " at " . $rr->RateLaw->toString(); + $finalString .= "->"; + my $tempstring = $prod1{$i}; + $finalString .= $tempstring; + $finalString .= "\n"; + } + return ( $finalString, $errmsg ); + } + + if ( $expP1 == 0 && $expP2 != 0 ) { + for ( my $i = 1 ; $i <= $expP2 ; ++$i ) { + $finalString .= "\n"; + $finalString .= "rxn " . $rstring . " " . $rstring2; + $finalString .= " at " . $rr->RateLaw->toString(); + $finalString .= "->"; + my $tempstring = $prod2{$i}; + $finalString .= $tempstring; + $finalString .= "\n"; + } + return ( $finalString, $errmsg ); + } + + if ( $expR1 != 0 && $expR2 == 0 ) { + my $size = @sameReac1; + for ( my $i = 1 ; $i <= $expR1 ; ++$i ) { + $finalString .= "\n"; + $finalString .= "rxn "; + for ( my $j = 0 ; $j < $size ; ++$j ) { + my $tempstring = $sameReac1[$j]; + if ( $tempstring ne 'here' ) { + $finalString .= $tempstring; + } + if ( $tempstring eq 'here' ) { + my $put = $combinations1{$i}; + $finalString .= $put; + } + } + $finalString .= " " . $rstring2; + $finalString .= " at " . $rr->RateLaw->toString() . "->" . $pstring; + $finalString .= "\n"; + } + return ( $finalString, $errmsg ); + } + + if ( $expR1 == 0 && $expR2 != 0 ) { + my $size = @sameReac2; + for ( my $i = 1 ; $i <= $expR2 ; ++$i ) { + $finalString .= "\n"; + $finalString .= "rxn "; + $finalString .= " " . $rstring; + for ( my $j = 0 ; $j < $size ; ++$j ) { + my $tempstring = $sameReac2[$j]; + if ( $tempstring ne 'here' ) { + $finalString .= $tempstring; + } + if ( $tempstring eq 'here' ) { + my $put = $combinations2{$i}; + $finalString .= $put; + } + } + $finalString .= " at " . $rr->RateLaw->toString() . "->" . $pstring; + $finalString .= "\n"; + } + return ( $finalString, $errmsg ); + } +} + + + +### +### +### + + + +sub toXML +{ + my $rr = shift; + my $indent = shift; + my $index = shift; + my $plist = (@_) ? shift : ""; + + my $string = $indent . "Name ) { + $string .= " name=\"" . $rr->Name . "\""; + } + + # priority + if ( $rr->Priority != 0 ) { + $string .= " priority=\"" . $rr->Priority . "\""; + } + + # multstale + if ( defined $rr->MultScale ) { + $string .= " symmetry_factor=\"" . $rr->MultScale . "\""; + } + + # Objects contained + my $ostring = ""; + my $indent2 = " " . $indent; + my $indent3 = " " . $indent2; + my $indent4 = " " . $indent3; + + # Reactants + { + $ostring .= $indent2 . "\n"; + my $index = 1; + foreach my $patt ( @{ $rr->Reactants } ) + { + my $pid = $id . "_RP" . $index; + $ostring .= $patt->toXML( $indent3, "ReactantPattern", $pid, "" ); + ++$index; + } + $ostring .= $indent2 . "\n"; + } + + # Products + { + $ostring .= $indent2 . "\n"; + my $index = 1; + foreach my $patt ( @{ $rr->Products } ) + { + my $pid = $id . "_PP" . $index; + $ostring .= $patt->toXML( $indent3, "ProductPattern", $pid, "" ); + ++$index; + } + $ostring .= $indent2 . "\n"; + } + + # Add support for Exclude/Include Reactants/Products + # --justin 29may2008 + #Exclude Reactants + foreach my $iReac ( 1 .. @{ $rr->Rexclude } ) + { + if ( @{ $rr->Rexclude->[ $iReac - 1 ] } ) + { + my $pid = $id . '_RP' . $iReac; + $ostring .= $indent2 . "\n"; + my $iPatt = 1; + foreach my $patt ( @{ $rr->Rexclude->[ $iReac - 1 ] } ) { + my $patt_id = $pid . "_Exclude$iPatt"; + $ostring .= $patt->toXML( $indent3, 'Pattern', $patt_id, "" ); + $iPatt++; + } + $ostring .= $indent2 . "\n"; + } + } + + #Include Reactants + foreach my $iReac ( 1 .. @{ $rr->Rinclude } ) + { + if ( @{ $rr->Rinclude->[ $iReac - 1 ] } ) + { + my $pid = $id . '_RP' . $iReac; + $ostring .= $indent2 . "\n"; + my $iPatt = 1; + foreach my $patt ( @{ $rr->Rinclude->[ $iReac - 1 ] } ) { + my $patt_id = $pid . "_Include$iPatt"; + $ostring .= $patt->toXML( $indent3, 'Pattern', $patt_id, "" ); + $iPatt++; + } + $ostring .= $indent2 . "\n"; + } + } + + #Write Exclude Products + foreach my $iProd ( 1 .. @{ $rr->Pexclude } ) + { + if ( @{ $rr->Pexclude->[ $iProd - 1 ] } ) + { + my $pid = $id . '_PP' . $iProd; + $ostring .= $indent2 . "\n"; + my $iPatt = 1; + foreach my $patt ( @{ $rr->Pexclude->[ $iProd - 1 ] } ) { + my $patt_id = $pid . "_Exclude$iPatt"; + $ostring .= $patt->toXML( $indent3, 'Pattern', $patt_id, "" ); + $iPatt++; + } + $ostring .= $indent2 . "\n"; + } + } + + # Write Include Products + foreach my $iProd ( 1 .. @{ $rr->Pinclude } ) + { + if ( @{ $rr->Pinclude->[ $iProd - 1 ] } ) + { + my $pid = $id . '_PP' . $iProd; + $ostring .= $indent2 . "\n"; + my $iPatt = 1; + foreach my $patt ( @{ $rr->Pinclude->[ $iProd - 1 ] } ) { + my $patt_id = $pid . "_Include$iPatt"; + $ostring .= $patt->toXML( $indent3, 'Pattern', $patt_id, "" ); + $iPatt++; + } + $ostring .= $indent2 . "\n"; + } + } + + # RateLaw (need to pass parameter list and reference hash for functional ratelaws!) + $ostring .= $rr->RateLaw->toXML( $indent2, $id, $plist, $rr->RRefs ); + + + # Write Reactant to Product Map + { + $ostring .= $indent2 . "\n"; + my $index = 1; + foreach my $source ( sort keys %{ $rr->MapF } ) + { + $ostring .= $indent3 . "MapF->{$source}; + $ostring .= + " sourceID=\"" . pointer_to_ID( $id . "_R", $source ) . "\""; + $target = pointer_to_ID( $id . "_P", $target ); + if ( $target ne "Null" ) { + $ostring .= " targetID=\"" . $target . "\""; + } + $ostring .= "/>\n"; + ++$index; + } + $ostring .= $indent2 . "\n"; + } + + # Write Operations + $ostring .= $indent2 . "\n"; + + + # first create reverse map + my %map_reverse = (); + { + my $index = 1; + # construct map from product molecules and components onto reactants + foreach my $s ( keys %{ $rr->MapF } ) + { + my $t = $rr->MapF->{$s}; + $map_reverse{$t} = $s; + } + } + + # Re-ordered operations to match the order of application! + # --Justin, 29may2009 + + # Component State Changes + foreach my $sc ( @{ $rr->CompStateChange } ) + { + ( my $p, my $sR, my $sP ) = @{$sc}; + $ostring .= $indent3 . " + # + # molecule transport: + # + # + # component transport: + # + # + # flipOrientation = 1 if species surface transport up or down a path in the compartment tree. + # (flip orientation of baggage molecules, Outside<=>Inside, like endocytosis) + # flipOrientation =-1 if species surface transport to an adjacent branch in the compartment tree. + # (no flip, like exocytosis) + # flipOrientation = 0 if not species surface transport. + # + # moveConnected = 1 if molecule transport and the "compartment connected component" should be co-transported. + # moveConnected = 0 otherwise. + foreach my $compartment_change ( @{ $rr->ChangeCompartment } ) + { + my ( $ref, $compartR, $compartP, $cytosis ) = @{$compartment_change}; + ( $compartR, $compartP ) = ( $compartR->Name, $compartP->Name ); + $ostring .= $indent3 . 'MoveConnected . '"'; + $ostring .= "/>\n"; + } + + + # Edge Deletion + foreach my $ed ( @{ $rr->EdgeDel } ) + { + ( my $p1, my $p2 ) = @{$ed}; + $ostring .= $indent3 . "MolAdd } ) + { + $ostring .= $indent3 . "[0] ) . "\""; + $ostring .= "/>\n"; + } + + # Edge Addition + foreach my $ea ( @{ $rr->EdgeAdd } ) + { + ( my $p1, my $p2 ) = @{$ea}; + + if ( exists $map_reverse{$p1} ) + { $p1 = pointer_to_ID( $id . "_R", $map_reverse{$p1} ); } + else + { $p1 = pointer_to_ID( $id . "_P", $p1 ); } + + if ( exists $map_reverse{$p2} ) + { $p2 = pointer_to_ID( $id . "_R", $map_reverse{$p2} ); } + else + { $p2 = pointer_to_ID( $id . "_P", $p2 ); } + + $ostring .= $indent3 . "MolDel } ) + { + my $delMolFlag = $rr->DeleteMolecules; + $ostring .= $indent3 . "\n"; + + # Termination + if ($ostring) + { + $string .= ">\n"; # terminate tag opening + $string .= $ostring; + $string .= $indent . "\n"; + } + else { + $string .= "/>\n"; # short tag termination + } +} + + + +## __ +## | o _ | _ +## |_ | | | /\| |\/| / | |/\ +## | | | | \/| | | \/| |\/ +## | + +# $err = $rr->findMap( $mtlist ); +# Build correspondence map of reactant patterns and product patterns +# and parse out transformations. +sub findMap +{ + my $rr = shift @_; # reaction rule + my $mtlist = shift @_; # molecule-types list + + # clear out transformations + @{$rr->MolDel} = (); + @{$rr->MolAdd} = (); + @{$rr->EdgeDel} = (); + @{$rr->EdgeAdd} = (); + @{$rr->CompStateChange} = (); + @{$rr->ChangeCompartment} = (); + + + # Aggregate reactant and product pattern graphs + my ($rg) = SpeciesGraph::copymerge( @{$rr->Reactants} ); + my ($pg) = SpeciesGraph::copymerge( @{$rr->Products} ); + + + # Set up mapping between molecules of aggregate graphs and molecules of patterns + my @aggMapR = (); + foreach my $ipatt ( 0 .. $#{$rr->Reactants} ) + { + foreach my $imol ( 0 .. $#{$rr->Reactants->[$ipatt]->Molecules} ) + { + push @aggMapR, "$ipatt.$imol"; + } + } + + my @aggMapP = (); + foreach my $ipatt ( 0 .. $#{$rr->Products} ) + { + foreach my $imol ( 0 .. $#{$rr->Products->[$ipatt]->Molecules} ) + { + push @aggMapP, "$ipatt.$imol"; + } + } + + + # Find map between reactant and product graphs + my $map = $rg->findMaps($pg); + unless (defined $map) { return "No valid mapping could be found for this rule."; } + + + # Molecules that are destroyed + # map comments (jhogg): this can be based soley on mapF + my @pused = (0) x @{$pg->Molecules}; + my $i_r = 0; + foreach my $p_r ( 0 .. $#{$rr->Reactants} ) + { + my $molecules = $rr->Reactants->[$p_r]->Molecules; + + my @mol_delete; + @mol_delete = (); + foreach my $m_r ( 0 .. $#{$molecules} ) + { + my $i_p = $map->MapF->{$i_r}; + if ( $i_p < 0 ) { + push @mol_delete, $m_r; + } + else { + $pused[$i_p] = 1; + } + ++$i_r; + } + if ( $rr->DeleteMolecules or ($#mol_delete < $#{$molecules}) ) + { + # Delete only molecules by placing pointer to each on deletion list + foreach my $m_r (@mol_delete) + { push @{$rr->MolDel}, "${p_r}.${m_r}"; } + } + else + { + # Delete whole species matching pattern + push @{$rr->MolDel}, $p_r; + } + } + + + # Molecules that are created + foreach my $imP ( 0 .. $#pused ) + { + next unless ( $pused[$imP] == 0 ); + + # Check that this molecule is fully specified, i.e. all components and component states + my $ref = $aggMapP[$imP]; + my ($p, $m) = split (/\./, $ref); + my $mol = $rr->Products->[$p]->Molecules->[$m]; + + # List of pointers to reactant components from which to inherit attributes of each component + my $ic = 0; + my @ilist = (); + foreach my $comp ( @{$mol->Components} ) + { + if ( ( my $cref = $map->MapR->{"$imP.$ic"} ) ne "-1" ) + { + my ( $imR, $icR ) = split (/\./, $cref); + $cref = $aggMapR[$imR] . ".$icR"; + push @ilist, $cref; + } + else + { + # Is component state specified + push @ilist, ''; + } + ++$ic; + } + + if ( my $err = $mtlist->checkMolecule($mol, { IsSpecies => 1, InheritList => \@ilist }) ) + { return "Molecule created in reaction rule: $err"; } + + push @{$rr->MolAdd}, [ ($ref, @ilist) ]; + } + + + # Edges deleted + my @eused = (0) x @{$pg->Edges}; + foreach my $edgeR ( @{$rg->Edges} ) + { + my ($p1R,$p2R) = split (/ /, $edgeR); + next unless ( defined $p1R and defined $p2R ); + + my $p1P = $map->MapF->{$p1R}; + my $p2P = $map->MapF->{$p2R}; + next if ( $p1P < 0 or $p2P < 0 ); + + if ( ref $pg->Adjacency->{$p1P} eq 'HASH' and exists $pg->Adjacency->{$p1P}{$p2P} ) + { # remember that edge label was found on the product side + $eused[ $pg->Adjacency->{$p1P}{$p2P} ] = 1; + next; + } + + # edge not found! create an edge deletion operation! + # get molecule and component index (within reactant aggregate) + my ( $im1, $ic1 ) = split (/\./, $p1R); + my ( $im2, $ic2 ) = split (/\./, $p2R); + + # Check if either molecule is deleted. + # if so, the egde is removed as a side-effect and we don't need to + # explicitly remove the edge + next if ( grep {$_ eq $aggMapR[$im1]} @{$rr->MolDel} or grep {$_ eq $aggMapR[$im2]} @{$rr->MolDel} ); + + # check if bond is part of a complex that is deleted + my ($ip1) = split (/\./, $aggMapR[$im1]); + next if ( grep {$_ eq $ip1 } @{$rr->MolDel} ); + + # edge delete operation points to the reactant molecules + push @{$rr->EdgeDel}, [ $aggMapR[$im1] . ".$ic1", $aggMapR[$im2] . ".$ic2" ]; + } + + + # Edges added : Need to convert pointers to products back to pointers to reactants + # There is a problem for molecules that appear in products but not in reactants. + # For these, the only way to add the edge is to assign the mapping of product molecules + # onto the selected graphs + foreach my $iedgeP ( 0 .. $#{$pg->Edges} ) + { + next unless ( $eused[$iedgeP] == 0 ); + my @ps = split (/ /, $pg->Edges->[$iedgeP]); + next unless ( @ps==2 ); + my $p1P = $ps[0]; + my $p2P = $ps[1]; + my ( $im1, $ic1 ) = split (/\./, $p1P); + my ( $im2, $ic2 ) = split (/\./, $p2P); + $p1P = $aggMapP[$im1] . ".$ic1"; + $p2P = $aggMapP[$im2] . ".$ic2"; + + push @{$rr->EdgeAdd}, [ $p1P, $p2P ]; + } + + + # Check for invalid bond wildcards in products + foreach my $imP ( 0 .. @{$pg->Molecules}-1 ) + { + my $mol = $pg->Molecules->[$imP]; + foreach my $icP ( 0 .. @{$mol->Components}-1 ) + { + my $comp = $mol->Components->[$icP]; + next unless (@{$comp->Edges}); + + my ($imR, $icR) = split (/\./, $map->MapR("$imP.$icP")); + # we already checked synthesized molecules, so we only need to check those with + # a correspondence in the reactants + next if ( $imR == -1 ); + + # assume that if there's a wildcard, it's the only element of Edges + # (This should be enforced elsewhere) + my $edge = $comp->Edges->[0]; + if ($edge eq "+" ) + { + unless ( grep {$_ eq "+"} @{$rg->Molecules->[$imR]->Components->[$icR]->Edges} ) + { + my $err = sprintf("In reaction rule: product component %s has a bond wildcard, ", $comp->toString() ) + ."but the corresponding reactant component does not."; + return $err; + } + } + elsif ($edge eq "?") + { + unless ( grep {$_ eq "?"} @{$rg->Molecules->[$imR]->Components->[$icR]->Edges} ) + { + my $err = sprintf("In reaction rule: product component %s has a bond wildcard, ", $comp->toString() ) + ."but the corresponding reactant component does not."; + return $err; + } + } + } + } + + + # Parse component state changes + foreach my $imR ( 0 .. $#{$rg->Molecules} ) + { + my $imP = $map->MapF->{$imR}; + next unless ( $imP >= 0 ); + + # grab components + my $componentsR = $rg->Molecules->[$imR]->Components; + my $componentsP = $pg->Molecules->[$imP]->Components; + + # loop over components + foreach my $icR ( 0 .. $#{$componentsR} ) + { + # get product component index + my ( $imP, $icP ) = split (/\./, $map->MapF->{"$imR.$icR"}); + + # Get reactant and product state + my $stateR = $componentsR->[$icR]->State; + my $stateP = $componentsP->[$icP]->State; + + # check for defined state transforming to a wildcard (NOT ALLOWED!) + if ( defined($stateR) and !defined($stateP) ) + { + exit_error( "Component with state attribute defined in reactant pattern cannot map" + ." to component with undefined state attribute in product pattern", + $rr->toString() + ); + } + + # if stateR is different than stateP, write state change transformation + # (be careful that we're not comparing undefined things!) + if ( (defined $stateR ? $stateR : '') cmp (defined $stateP ? $stateP : '') ) + { + my $pR = "$aggMapR[$imR].$icR"; + #printf "Component %s changed state from %s to %s\n", $pR, $stateR, $stateP; + push @{$rr->CompStateChange}, [ ($pR, $stateR, $stateP) ]; + } + } + } + + + # Compartment changes: + # + # There are two types of compartment changes. + # (1) Species transport: The entire speces is transported. + # syntax: @C1:SpeciesX -> @C2:SpeciesX + # + # Restrictions: + # (a) Species transport is only allowed if the rule + # does not add or remove molecules from the species pattern. + # (b) Transport is volume to volume OR surface to surface only. + # (c) surface to surface transport is restricted to surface pairs + # connected by a volume. + # + # Note: molecules bound to a surface species will be transported to + # a new compartment based on topological inference (endo/exo-cytosis) + # + # At this time we can check for illegal movement between 2-D and 3-D compartments. + # + # To implement species compartment change: + # push @changeCompartment, ["i_pattR", origin_compart, destination_compartment, cytosis] + # + # cytosis = 1 surface-to-surface endocytic species transport (invert Outside/Inside) + # -1 surface-to-surface exocytic species transport (preserve Outside/Inside) + # 0 otherwise (volume-to-volume species transport and all molecule transport). + # + # (2) Molecule transport: Only the molecule is transported. + # syntax: MoleculeX()@C1 -> MoleculeX()@C2 + # + # Restrictions: + # (a) Molecule transport only between adjacent compartments. + # (b) Molecule compartment must be compatible with explicit species compartment + # [final check occurs at time of rule application] + # + # To implement molecule compartment change: + # push @changeCompartment, ["i_pattR.i_molR", origin_compart, destination_compart, cytosis] + # + + # Implementation: (1) Species Transport + # + # We need to be careful here. + # Define mappings: + # mapPattR: {0,1,..,|ReactantPatterns|} -> {-2,-1,0,1,..,|ProductPatterns|} + # + # mapPattR(I) = K >= 0 if for all molecules j in ReactantPattern[I]: mapF(I.j) == K.l for some l, + # and for all molecules l in ProductPattern[K]: mapF(K.l) == I.j for some j. + # mapPattR(I) = -1 if ReactantPattern[i] is deleted by the reaction rule. + # mapPattR(I) = -2 otherwise. + # + # We'll construct this map in three steps. + # (i) build the forward map R->P and store at @mapPattR + # (ii) build the reverse map P->R and store at @mapPattP + # (iii) construct the final map $mapPattR by comparing the forward and reverse maps. + + # First Rewrite forward map entries into form: + # mapf{pR.mR.cR}= "pP.mP.cP"; + my $mapf_new = {}; + foreach my $im1 ( 0 .. $#{$rg->Molecules} ) + { + my $im2 = $map->MapF->{$im1}; + my $pm1 = $aggMapR[$im1]; + my $pm2 = ( $im2 >= 0 ) ? $aggMapP[$im2] : $im2; + $mapf_new->{$pm1} = $pm2; + + #print "map_new: $pm1 -> $pm2\n"; + my $components = $rg->Molecules->[$im1]->Components; + foreach my $ic1 ( 0 .. $#{$components} ) + { + my ( $im2, $ic2 ) = split (/\./, $map->MapF->{"$im1.$ic1"}); + if ( $im2 >= 0 ) + { + $mapf_new->{"$pm1.$ic1"} = "$pm2.$ic2"; + #print "map_new: $pm1.$ic1 -> $pm2.$ic2\n"; + } + else + { + $mapf_new->{"$pm1.$ic1"} = $im2; + #print "map_new: $pm1.$ic1 -> $pm2.$ic2\n"; + } + } + } + + # Rewrite reverse map to entries in form: + # mapr{pP.mP.cP}= "pR.mR.cR"; + my $mapr_new = {}; + foreach my $im1 ( 0 .. $#{$pg->Molecules} ) + { + my $im2 = $map->MapR->{$im1}; + my $pm1 = $aggMapP[$im1]; + my $pm2 = ( $im2 >= 0 ) ? $aggMapR[$im2] : $im2; + $mapr_new->{$pm1} = $pm2; + + #print "map_new: $pm1 -> $pm2\n"; + my $components = $pg->Molecules->[$im1]->Components; + foreach my $ic1 ( 0 .. $#{$components} ) + { + my ( $im2, $ic2 ) = split (/\./, $map->MapR->{"$im1.$ic1"}); + if ( $im2 >= 0 ) + { + $mapr_new->{"$pm1.$ic1"} = "$pm2.$ic2"; + #print "map_new: $pm1.$ic1 -> $pm2.$ic2\n"; + } + else + { + $mapr_new->{"$pm1.$ic1"} = $im2; + #print "map_new: $pm1.$ic1 -> $pm2.$ic2\n"; + } + } + } + + + { + my @mapPattR = (); # map from reactant patterns to product patterns (-1 if deleted, -2 if no consistent map) + my @mapPattP = (); # map from product patterns to reactant patterns (-1 if added, -2 if no consistent map) + + # step (i) + # first find consistent mappings from each Reactant pattern into a Product pattern (or null pattern). + my $i_R = 0; + for ( my $i_pattR = 0; $i_pattR < @{$rr->Reactants}; $i_pattR++ ) + { + foreach my $molR ( @{$rr->Reactants->[$i_pattR]->Molecules} ) + { + my $i_pattP_molP = $mapf_new->{ $aggMapR[ $i_R++ ] }; + my ($i_pattP) = split (/\./, $i_pattP_molP); + + # if pattR mapping has already failed, do nothing + if ( exists $mapPattR[$i_pattR] ) + { + # if inconsistent, set mapPattR = -2 + unless ( $mapPattR[$i_pattR] == $i_pattP ) + { $mapPattR[$i_pattR] = -2; } + } + else + { # assign pattern mapping ( i_pattP, or -1 if deletion ) + $mapPattR[$i_pattR] = $i_pattP; + } + } + } + + # step (ii) + # now find consistent mappings from a Product pattern into a Reactant pattern (or null pattern) + my $i_P = 0; + for ( my $i_pattP = 0; $i_pattP < @{$rr->Products}; $i_pattP++ ) + { + foreach my $molP ( @{$rr->Products->[$i_pattP]->Molecules} ) + { + my $i_pattR_molR = $mapr_new->{ $aggMapP[ $i_P++ ] }; + my ($i_pattR) = split (/\./, $i_pattR_molR); + + # if pattR mapping has already failed, do nothing + if ( exists $mapPattP[$i_pattP] ) + { + # if inconsistent, set mapPattR = -2 + unless ( $mapPattP[$i_pattP] == $i_pattR ) + { $mapPattP[$i_pattP] = -2; } + } + else + { # assign pattern mapping ( i_pattP, or -1 if deletion ) + $mapPattP[$i_pattP] = $i_pattR; + } + } + } + + # step (iii) + # Now check that that reverse mapping is inverse of forward mapping (where defined). + # Pattern mapping is okay if: $mapPattP[ $mapPattR[i] ] = i OR $mapPattR[i] == -1. + for ( my $i_pattR = 0; $i_pattR < @{$rr->Reactants}; $i_pattR++ ) + { + next if ( $mapPattR[$i_pattR] < 0 ); + unless ( $i_pattR == $mapPattP[ $mapPattR[$i_pattR] ] ) + { + # NOTE: the assignment was orginally an equality, is this right now?? --justin + $mapPattR[$i_pattR] = -2; + } + } + + # Now check that that forward mapping is inverse of reverse mapping (where defined). + # Pattern mapping is okay if: $mapPattR[ $mapPattP[i] ] = i OR $mapPattP[i] == -1. + for ( my $i_pattP = 0; $i_pattP < @{$rr->Products}; $i_pattP++ ) + { + next if ( $mapPattP[$i_pattP] < 0 ); + unless ( $i_pattP == $mapPattR[ $mapPattP[$i_pattP] ] ) + { + $mapPattP[$i_pattP] = -2; + } + } + + + ## Pattern Mapping completed + ## ..now looking for transport reactions. + + # Now that we have a Pattern map, we can check for Compartment changes + for ( my $i_pattR = 0; $i_pattR < @{$rr->Reactants}; $i_pattR++ ) + { + # case 1: reactant pattern is deleted => no transport. + if ( $mapPattR[$i_pattR] == -1 ) { next; } + + # case 2: reactant pattern does not have valid map to product pattern + # => can't change a species' location if the molecule composition has changed. + elsif ( $mapPattR[$i_pattR] == -2 ) + { + # Removed by Justin -- we're being permissive about species syntax. + # # species compartment declaration is invalid without map to product pattern + # if ( defined $rr->Reactants->[$i_pattR]->Compartment ) + # { + # exit_error( + # "Reaction Rule specifies a species compartment for reactant in which" + # ." molecules are removed or added.", $rr->toString() + # ); + # } + next; + } + + # case 3: reactant pattern has valid map to product pattern + # get index of corresponding product pattern + my $i_pattP = $mapPattR[$i_pattR]; + + # species compartment defined on both sides of reaction + my $compR = $rr->Reactants->[$i_pattR]->Compartment; + my $compP = $rr->Products->[$i_pattP]->Compartment; + + # if product compartment is not defined, there is no species transport. + # (reactant compartment, if defined, will provide matching context.) + next if ( !defined($compP) ); + + # if product compartment defined, but not reactant, then no Transport. + # Assume that species compoartment is just a post-check on the final product. + # NOTE: this could potentially define a generic transport. + next if ( !defined($compR) and defined($compP) ); + + # Removed by Justin -- we're being permissive about species syntax. + # # error if compartment is defined for one, but not both. + # if ( defined($compR) xor defined($compP) ) + # { + # exit_error( + # "Reaction Rule specifies a species compartment for a pattern on one" + # ." side of the reaction but not for the corresponding species on the" + # ." other side of the reaction.", $rr->toString() + # ); + # } + + # case 3A: compartments are the same. no transport + next if ( $compR == $compP ); + + # transport must move species from surface to surface + # OR volume to volume + unless ( $compR->SpatialDimensions == $compP->SpatialDimensions ) + { + exit_error( "Reaction Rule attempts to transfer a species between compartments" + ." of non-equal SpatialDimensions.", + $rr->toString() + ); + } + + # case 3B: volume to volume + # (no restrictions on adjacency here!) + if ( $compR->SpatialDimensions == 3 ) + { + push @{$rr->ChangeCompartment}, [ $i_pattR, $compR, $compP, 0 ]; + } + + # case 3C: surface to surface + if ( $compR->SpatialDimensions == 2 ) + { + # only allowed between surfaced connected by volume (this is a mimick of endo/exo-cytosis) + my $cytosis = $compR->separated_by_volume($compP); + unless ($cytosis) { + exit_error( "Reaction Rule attempts to transport a membrane species to a membrane" + ." which is not connected to the source compartment by a volume.", + $rr->toString() + ); + } + push @{$rr->ChangeCompartment}, [ $i_pattR, $compR, $compP, $cytosis ]; + } + } + + # Removed by Justin -- we're being permissive about species syntax. + # # One last thing: check for invalid compartment specification on Product side + # for ( my $i_pattP = 0; $i_pattP < @{$rr->Products}; $i_pattP++ ) + # { + # # does product pattern not have a valid map to a reactant pattern? + # if ( $mapPattP[$i_pattP] == -2 ) + # { + # # species compartment declaration is invalid without map to product pattern + # if ( defined $rr->Products->[$i_pattP]->Compartment ) + # { + # exit_error( + # "Reaction Rule specifies a species compartment for product from which" + # ." molecules have been removed or added.", $rr->toString() + # ); + # } + # # otherwise okay. nothing to do. + # next; + # } + # } + + } # done handling species transport + + + + # (2) Molecule Transport + # only allowed between adjacent compartments or compartments + # separated by a surface + # begin loop though reactant molecules (track by index) + for ( my $i_molR = 0; $i_molR < @{$rg->Molecules}; $i_molR++ ) + { + # get reactant molecule compartment + my $molR_comp = $rg->Molecules->[$i_molR]->Compartment; + + # get reactant pattern index and compartment (if any) + my ( $i_pattR ) = split (/\./, $aggMapR[$i_molR]); + my $pattR_comp = $rr->Reactants->[$i_pattR]->Compartment; + + # check that molecule and pattern compartments are compatible + if ( defined($pattR_comp) and defined($molR_comp) ) + { + # this isn't perfect. need a "verify_compartments" method + unless ( $pattR_comp->adjacent($molR_comp) ) + { + exit_error( "Reaction Rule molecule and pattern compartments are not compatible.", + $rr->toString() + ); + } + } + + # get mapping from reactant molecule to product molecule + my $i_molP = $map->MapF->{$i_molR}; + + # skip if reactant does not map to a product + next unless ( $i_molP >= 0 ); + + # get product molecule compartment + my $molP_comp = $pg->Molecules->[$i_molP]->Compartment; + + # get product pattern index and compartment (if any) + ( my $i_pattP ) = split (/\./, $aggMapP[$i_molP]); + my $pattP_comp = $rr->Products->[$i_pattP]->Compartment; + + # check that molecule and pattern compartments are compatible. + if ( defined($pattP_comp) and defined($molP_comp) ) + { + # this isn't perfect. need a "verify_compartments" method + unless ( $pattP_comp->adjacent($molP_comp) ) + { + exit_error( "Reaction Rule molecule and pattern compartments are not compatible.", + $rr->toString() + ); + } + } + + # cases + # (1) neither compartment defined. no transport. + next if ( !defined($molR_comp) and !defined($molP_comp) ); + + # (2) error if compartment specified for reactant or product, but not both. + if ( defined($molR_comp) xor defined($molP_comp) ) + { + exit_error( "Reaction Rule specifies compartment for either the reactant or" + ." product molecule, but not both.", + $rr->toString() + ); + } + + # (3A) both product and reactant molecule compartments defined. + # do nothing if compartments are equal. + next if ( $molR_comp == $molP_comp ); + + # (3B) compartment changes. verify integrity of compartment change + # check if compartments are adjacent or separated by a surface + #if ( $molR_comp->adjacent($molP_comp) + # or $molR_comp->separated_by_surface($molP_comp) ) + #{ + push @{$rr->ChangeCompartment}, + [ "$aggMapR[$i_molR]", $molR_comp, $molP_comp, 0 ]; + #} + #else + #{ + # exit_error( "Reaction rule moves reactant molecule to a compartment that is not" + # ." adjacent to or separated by a surface from the orginal compartment.", + # $rr->toString() + # ); + #} + } # end loop through reactant molecules + + ## finished compartment changes. + + + # Determine the reaction center of this rule + my $err = $rr->find_reaction_center( $mapr_new ); + if ($err) { exit_error( "Some problem finding reaction center: $err", $rr->toString() ); } + + ## DETERMINE CORRECTION FACTOR FOR SYMMETRY ## + # |AutR| = number of automorphisms of the reactant patterns + # |AutR| = [AutR:RG]*|RG| = [AutR:RG]*|Stab(RxnCntr)|*|CG| + # + # where RG = RuleGroup (see below) + # Stab(RxnCenter) = stabilizer of the reaction center in RG + # CG = CenterGroup (symmetries in reaction center). + + # In the rule application phase, we lump reactants matches that are equivalent + # up to reaction center. Therefore it's important to only correct for + # symmetries in the reaction center. (but context consideration is important!) + + # Find reactant graph automorphisms + my @r_auto = $rg->isomorphicToSubgraph($rg); + # Find product graph automorphisms + my @p_auto = $pg->isomorphicToSubgraph($pg); + + # Set up product automorphism hash (includes identity - trivial autmorphism) + my %p_auto_hash = (); + foreach my $auto (@p_auto) + { $p_auto_hash{ $auto->toString() } = 1; } + + # For each R automorphism we're checking the existence + # of a P automorphism. Specifically, find autoP s.t for all r + # in the domain of map: + # map o autoR == autoP o map + # + # If we can do this, then we have a symmetry and autoR is an element + # of the Rule Group, RG. If not, the automorphism corresponds to a new + # class of reaction mechanism. + # + # See "getInducedPermutation" for more notes. + my @RuleGroup = (); + foreach my $auto ( @r_auto ) + { + my ($permP, $err) = $auto->get_induced_permutation( $map ); + if ( exists $p_auto_hash{ $permP->toString() } ) + { push @RuleGroup, $auto; } + } + + # next find the Stabilizer of the Reaction Center + # i.e. the automorphisms in RG that preserve the reaction center + # Stab(RxnCntr) = { f in RG | f(x) = x for all x in RxnCenter } + my @StabRxnCntr = (); + + RG_LOOP: + # check each automorphism + foreach my $auto (@RuleGroup) + { + # need to figure out pattern mapping that is implicit in the molecule mapping + my %patt_map = (); + while ( my ($src_ptr, $targ_ptr) = each %{$auto->MapF} ) + { + next unless ( $src_ptr =~ /^\d+$/ ); + + my ($src_patt) = ( $aggMapR[$src_ptr] =~ /^(\d+)/ ); + my ($targ_patt) = ( $aggMapR[$targ_ptr] =~ /^(\d+)/ ); + + $patt_map{$src_patt} = $targ_patt; + } + + + # loop over reaction patterns (one array for each reactant pattern) + foreach my $Rpatt (@{$rr->ReactionCenter}) + { + # check each center element on this pattern + foreach my $center_element (@$Rpatt) + { + if ($center_element =~ /\./) + { # handle molecule and component elements + + # get pointer, excluding component + (my $ipatt_imol) = ( $center_element =~ /^(\d+\.\d+)/ ); + + # need to convert p.m.c format into m.c format. Ideally, a map + # should be set up simulateous with the construction of aggMapR + + # find p.m in @aggMapR + my $imolAgg; + for (my $i=0; $i < @aggMapR; $i++) + { + if ($aggMapR[$i] eq $ipatt_imol) + { + $imolAgg = $i; + last; + } + } + + # subsitute p.m with m + my $imolAgg_icomp = $center_element; + $imolAgg_icomp =~ s/^(\d+\.\d+)/$imolAgg/; + + # toss automorphism if center element is not conserved + next RG_LOOP unless ( $auto->MapF->{$imolAgg_icomp} eq $imolAgg_icomp ); + } + else + { + # handle pattern elements + next RG_LOOP unless ( $patt_map{$center_element} eq $center_element ); + } + } + } + push @StabRxnCntr, $auto; + } + + + # determine is any reactant graphs are pure context + my @context_rgs = (); + for (my $iR = 0; $iR < @{$rr->Reactants}; ++$iR ) + { + if ( @{$rr->ReactionCenter->[$iR]}==0 ) + { # this reactant pattern has no reaction center! + push @context_rgs, $rr->Reactants->[$iR]; + } + } + + # count the instances of each unqiue context graph (up-to-isomorphism) + # and calculuate the permutations of the context graph set + my $crg_permutations = 1; + while ( my $crg = shift @context_rgs ) + { + my $instances = 1; + my $iR = 0; + while ( $iR < @context_rgs ) + { + # TODO: make sure isomorphicTo works correctly on patterns! + if ( $crg->isomorphicTo($context_rgs[$iR]) ) + { # toss out this graph and increment instances + splice @context_rgs, $iR, 1; + ++$instances; + } + else + { ++$iR; } + } + $crg_permutations *= RxnRule::factorial($instances); + } + + my $multScale = 1 / (@RuleGroup/@StabRxnCntr) / $crg_permutations; + $rr->MultScale($multScale); + + ## debug symmetry output +# print $rr->toString(), "\n"; +# print STDERR "|autR| = ", scalar(@r_auto), "\n"; +# print STDERR "|autP| = ", scalar(@p_auto), "\n"; +# print STDERR "|RG| = ", scalar(@RuleGroup), "\n"; +# print STDERR "|StabRC| = ", scalar(@StabRxnCntr), "\n"; +# print STDERR "CRG perms = ", $crg_permutations, "\n"; +# print STDERR "multScale = ", $multScale, "\n"; + + + # save maps + $rr->MapF( $mapf_new ); + $rr->MapR( $mapr_new ); + +# print "=====\n", $rr->toString(), "\n"; +# foreach my $key ( keys %{$rr->MapF} ) +# { +# print $key, " -> ", $rr->MapF->{$key}, "\n"; +# } +# print "-----\n"; +# foreach my $key ( keys %{$rr->MapR} ) +# { +# print $key, " -> ", $rr->MapR->{$key}, "\n"; +# } + + # send warning if no transformations were detected + unless ( @{$rr->MolDel} or @{$rr->MolAdd} or @{$rr->EdgeDel} or @{$rr->EdgeAdd} + or @{$rr->CompStateChange} or @{$rr->ChangeCompartment} ) + { + send_warning(sprintf("No transformations detected in reaction rule (%s). Please verify that this was your intent.", + $rr->toString)); + } + + + return ''; +} + + + +# void = $rr->initializeRule() +# Prepare rule for network generation. +sub initializeRule +{ + my $rr = shift @_; + + # clear out the RxnLabels hash + %{$rr->RxnLabels} = (); + + # clear out Rmatches + my $ipatt = 0; + foreach my $rpatt ( @{$rr->Reactants} ) + { + # make sure rmatches is empty! + $rr->Rmatches->[$ipatt] = []; + ++$ipatt; + } + + # create CartesianProduct object to manage rule instances + my $cartprod_reactants = CartesianProduct::new(); + $cartprod_reactants->initialize( $rr->Rmatches ); + $rr->RuleInstances( $cartprod_reactants ); + + return; +} + + + +##----------------## +## Rule Expansion ## +##----------------## +{ + + my $params = { + check_iso => 1, + max_agg => 1e9, + verbose => 0, + max_stoich => {}, + indent => ' ' x 4 + }; + + sub expand_rule + { + # get input arguments + my $rr = shift @_; # this reaction rule + my $species_list = shift @_; # apply rules with these new species + my $model = shift @_; # model + my $user_params = (@_) ? shift : {}; + + # overwrite defaults with user params + while ( my ($opt,$val) = each %$user_params ) + { $params->{$opt} = $val; } + + # define return values + my $err = undef; + my $n_new_rxns = 0; + + # only look for matches in species that we haven't applied the rules to yet. + my $new_species = []; + foreach my $s (@$species_list) + { + unless ( $s->RulesApplied ) + { push @$new_species, $s->SpeciesGraph; } + } + + # loop over new rule instances (this is required here for 0th order reactions + my $rule_instance = []; + while ( $rr->RuleInstances->getNext($rule_instance) ) + { + # apply rule to reactant set and get the resulting reaction + my $rxn = $rr->build_reaction( $rule_instance, $model, $params ); + if (defined $rxn) + { $n_new_rxns += $model->RxnList->add( $rxn, 0, $model->ParamList ); } + } + + # loop through reactants in reverse order so that the order of reactions is the + # same as the old applyRule method + for (my $ipatt = @{$rr->Reactants}-1; $ipatt >= 0; --$ipatt ) + { + # find embeddings of reacant pattern $rpatt in @$new_species. + my $new_matches = $rr->find_embeddings( $ipatt, $new_species, $model ); + + # tell RuleInstances about new matches + $rr->RuleInstances->update( $ipatt, $new_matches ); + + if ( $params->{verbose} ) + { + my $n_new_matches = @{$rr->Rmatches->[$ipatt]}; + printf $params->{indent} . " ..found %d new match%s to reactant pattern %d\n", + $n_new_matches, ($n_new_matches==1 ? '' : 'es'), $ipatt+1; + } + + # loop over new rule instances + my $rule_instance = []; + while ( $rr->RuleInstances->getNext($rule_instance) ) + { + # apply rule to reactant set and get the resulting reaction + my $rxn = $rr->build_reaction( $rule_instance, $model, $params ); + if (defined $rxn) + { $n_new_rxns += $model->RxnList->add( $rxn, 0, $model->ParamList ); } + } + } + + return ($err, $n_new_rxns); + } + +} + + + +### +### +### + + + +# Find embeddings of reactant pattern $ipatt in the list $sg_list. +sub find_embeddings +{ + my $rr = shift @_; + my $ipatt = shift @_; + my $sg_list = shift @_; + my $model = shift @_; + + my $all_new_matches = []; + SGLOOP: + foreach my $sg ( @$sg_list ) + { + # check for inclusion of potential target + if (@{$rr->Rinclude->[$ipatt]}) + { + my $include = 0; + foreach my $patt_incl ( @{$rr->Rinclude->[$ipatt]} ) + { + if ( $patt_incl->isomorphicToSubgraph($sg) ) + { + $include = 1; + last; + } + } + next unless ($include); + } + + # check for exclusion of potential target + foreach my $patt_excl ( @{$rr->Rexclude->[$ipatt]} ) + { next SGLOOP if ( $patt_excl->isomorphicToSubgraph($sg) ); } + + # find subgraph isomorphisms + my @new_matches = $rr->Reactants->[$ipatt]->isomorphicToSubgraph($sg); + + # compare matches to see if the reaction center is identical: + # Llet f[i] be the map from reactant pattern into + # a species induced by match[i]. Let f[i]|rxn_center be the + # restriction of f[i] to the subset of nodes in the rxn_center + # of the reactant pattern. + # + # If f[i]|rxn_center == f[j]|rxn_center + # + # then the match[j] is the same up to the reaction center as match[i] + # and we can, wlog, filter match[j]. + + my $err = $rr->filter_identical_by_rxn_center( \@new_matches, $ipatt ); + if ($err) { exit_error( "Some error comparing matches by reaction center: $err.", $rr->toString ); } + + push @$all_new_matches, @new_matches; + } + + return $all_new_matches; +} + + + +### +### +### + + + +# given a reaction rule and a set of reactant pattern matches, this +# method constructs a reaction and returns the number of new reactions and new species +sub build_reaction +{ + my ($rr, $matches, $model, $params) = @_; + + my $verbose = $params->{verbose}; + + # check that reactant targets form an interacting Set (compartment check) + my $targets = [ map {$_->Target} @$matches ]; + if ( @$targets > 1 ) + { return undef unless ( SpeciesGraph::interactingSet(@$targets) ); } + + # get reactant species + my $reactant_species = [ map {$_->Target->Species} @$matches ]; + + # Determine if we are using compartments. + my $using_compartments = $model->CompartmentList->Used(); + + # gather compartments to pass to Rxn + my $compartments = []; + if ($using_compartments) + { $compartments = [ map {$_->Compartment} @$targets ]; } + + + ## Apply transformations + my $products = undef; + ($products) = $rr->apply_operations( $matches ); + # if undefined products are returned, it probably means we violated the "+" or "." operator + return undef unless (defined $products); + + + # Check for correct number of product graphs + my $nprod_patterns = scalar @{$rr->Products}; + if ( @$products != $nprod_patterns ) + { + # If Molecules are being deleted, it is allowed to have more subgraphs than product patterns + if ( $rr->DeleteMolecules and @$products > $nprod_patterns ) + { + if ($verbose) + { printf "Deleting molecules in rule %s\n", $rr->Name(); } + } + # Otherwise, the reaction shouldn't happen + else + { + if ($verbose) + { printf "Rule %s: n_sub (%d)!= n_prod (%d)\n", $rr->Name, @$products, $nprod_patterns; } + return undef; + } + } + + + # Check and Process Product Graphs + my $n_new_species = 0; + my $product_species = []; + for ( my $ip = 0; $ip < @$products; ++$ip ) + { + my $p = $products->[$ip]; + my $iprod = ($ip >= @{$rr->Products}) ? -1 : $ip; + + # check that the product is connected + # NOTE: molecules are placed into products according to (1) a mapping from product molecules + # to product product patterns and (2) connectivity. Therefore it's possible the disconnected + # components have been lumped into the same graph. So at this point we want to check for connectivity. + return undef unless ( $p->isConnected() ); + + # check for Max Aggregation violations + return undef if ( @{$p->Molecules} > $params->{max_agg} ); + + # check for Max Stoichiometry violations + foreach my $mol ( keys %{$params->{'max_stoich'}} ) + { + my $max = $params->{'max_stoich'}->{$mol}; + next if ($max eq "unlimited"); + return undef if ($p->stoich($mol) > $max) + } + + if ($using_compartments) + { + # verify compartments here: + # (1a) try to infer the species compartment from the product graph. + # (1b) if we cannot infer from the graph, try to pick a compartment by analyzing the reactants + # (2) put any unassigned molecules in the species compartment (useful for universal synthesis rules) + # (3) check the topology of the final graph for invalid bonds + # (4) check that product species compartment is the same as the product pattern + + + + + # (0) carries over species compartment information present in the original pattern + if (defined $rr->Products->[$ip]){ + if (defined $rr->Products->[$ip]->Compartment){ + $p->Compartment($rr->Products->[$ip]->Compartment); + } + } + + # (1a) try to infer species compartment from product graph + my ($infer_comp, $err) = $p->inferSpeciesCompartment(); + + # (1b) try to infer species compartment from reactants + if ( $using_compartments and !defined($infer_comp) ) + { + # if there are no reactants, we're in trouble + unless (@$compartments) + { + exit_error( "Unable to assign reaction product to a compartment!\n" + . ">>" . $rr->toString() . "\n" ); + } + # find the surface, if any, and assign product to that surface + foreach my $comp (@$compartments) + { + next unless ( defined $comp ); + if ( $comp->SpatialDimensions == 2 ) + { $infer_comp = $comp; last; } + } + # if no surface, choose the volume + unless ( defined $infer_comp ) + { + foreach my $comp (@$compartments) + { + next unless ( defined $comp ); + if ( $comp->SpatialDimensions == 3 ) + { $infer_comp = $comp; last; } + } + } + } + unless ( defined $infer_comp ) + { + exit_error( "Unable to assign reaction product to a compartment!\n" + . "RxnRule>" . $rr->toString() . "\n" ); + } + + # (2) Assign product species to inferred compartment (possibly undefined). Note that + # this will force all unassigned molecules to the inferred compartment. + $err = $p->assignCompartment($infer_comp); + if ($err) + { + print "ERROR: $err\n" + . "RxnRule>", $rr->toString(), "\n"; + return undef; + } + + # (3) Check topology of bonds wwith + unless ( $p->verifyTopology(1) ) + { + print "WARNING: Reaction rule generated a product with invalid bonds with respect" + ." to compartment topology. The invalid reaction is being rejected. This isn't" + ." necessarily a problem, but it's a good idea to double-check your rules. \n" + ."RxnRule>", $rr->toString(), "\n" + ."Product> ", $p->toString(), "\n"; + return undef; + } + + # Check that product species is same compartment as the product pattern! + unless ( $iprod == -1 ) + { + if ( defined $rr->Products->[$iprod]->Compartment ) + { return undef unless ( $infer_comp == $rr->Products->[$iprod]->Compartment ); } + } + } + + + # Put product graph in canonical order (quasi-canonical for the time being) + if ( my $err = $p->sortLabel() ) + { # mysterious problem + print "ERROR: $err\n" + . "RxnRule>", $rr->toString(), "\n"; + return undef; + } + + # Does product match excluded pattern? + unless ( $iprod == -1 ) + { + foreach my $patt_excl ( @{$rr->Pexclude->[$iprod]} ) + { return undef if ( $patt_excl->isomorphicToSubgraph($p) ); } + + # Does product match included pattern? Must do so if include patterns are specified. + if (@{$rr->Pinclude->[$iprod]}) + { + my $include = 0; + foreach my $patt_incl ( @{$rr->Pinclude->[$iprod]} ) + { + if ( $patt_incl->isomorphicToSubgraph($p) ) + { + $include = 1; + last; + } + } + return undef unless ($include); + } + } + + + # Update species list; add checks whether this sg is isomorphic to + # an existing species and creates new species if not. It returns + # a pointer to new or existing species with isomorphic sg. + # If we want mapping for this reaction need to update to + # account for reordering of molecules and components + my $spec = $model->SpeciesList->lookup($p, $params->{check_iso}); + if ( not defined $spec ) + { + # add species to the list + $spec = $model->SpeciesList->add($p, 0); + ++$n_new_species; + + # update observables + foreach my $obs ( @{$model->Observables} ) + { $obs->update([$spec]); } + + # update energy patterns (for energy BNG only) + foreach my $epatt ( @{$model->EnergyPatterns} ) + { $epatt->update([$spec]); } + + # remember that we applied the observables + $spec->ObservablesApplied(1); + } + + # Add the product Species + unless ($iprod == -1) + { # TODO: the Fixed product feature will be depreacted in a future release + unless ($rr->Products->[$iprod]->Fixed) + { push @$product_species, $spec; } + } + else + { push @$product_species, $spec; } + + } + + + # Add any reactants with Fixed attribute to products list + # to insure concentration does not change + # TODO: the Fixed reactant feature will be depreacted in a future release + my $ri = 0; + foreach my $rpatt ( @{$rr->Reactants} ) + { + if ( $rpatt->Fixed ) + { push @$product_species, $reactant_species->[$ri]; } + ++$ri; + } + + + # map reference tags to local objects + my $local_refs = {}; + while ( my ($ref,$ptr1) = each %{$rr->RRefs} ) + { + my ($patt_idx,$mol_idx,$comp_idx) = split( /\./, $ptr1 ); + # first remap pattern pointer to a species + my $ptr2 = $reactant_species->[$patt_idx]->Index; + if (defined $mol_idx) + { # next remap the molecule + my ($mol2_idx) = split( /\./, $matches->[$patt_idx]->mapF($mol_idx) ); + $ptr2 .= ".$mol2_idx"; + if (defined $comp_idx) + { # finally remap the component + my ($mol2_idx, $comp2_idx) = split( /\./, $matches->[$patt_idx]->mapF("$mol_idx.$comp_idx") ); + $ptr2 .= ".$comp2_idx"; + } + } + $local_refs->{$ref} = $ptr2; + } + + + # Create reaction + my $rxn = Rxn->new( Reactants=>$reactant_species, Products=>$product_species, + RateLaw=>undef, Priority=>$rr->Priority, RxnRule=>$rr, RxnRuleArray=>[$rr], + StatFactor=>$rr->MultScale ); + + # evaluate ratelaw in local context + my $rl = $rr->RateLaw->evaluate_local($rxn, $local_refs, $model); + $rxn->RateLaw( $rl ); + + # return rxn + return $rxn; +} + + + +### +### +### + + + +sub find_reaction_center +# $err = $rr->find_reaction_center( \%mapr ) +# +# Finds the reaction center of each reactant pattern in a reaction rule. +# Results are stored at the array "RxnRule->ReactionCenter", which has +# length #Patterns. Element [i] of the array is a list +# of reaction center elements for pattern[i]. Rxn_center elements are indexed +# using Jim's pointer notation "iPatt.iMol.iComp" +# +# Rxn_center includes: +# (1) all components whose state, compartment or bond is changed by the rule. +# (2) molecules whose compartment is changed by the rule. +# (3) molecules that are deleted by the rule. +# (4) species whose compartment is changed (explicitly). +# (5) species that are deleted by the rule. +# +# This is subject to change! --justin +# +# This could be done more efficiently in coordination with rule operation construction. +{ + my ( $rr, $mapr ) = @_; # get RxnRule and reverse map (product->reactant) + my $err = ''; + + # initialize a hash dictionary for each reactant pattern + foreach my $iR ( 0 .. @{$rr->Reactants}-1 ) + { $rr->ReactionCenter->[$iR] = {}; } + + foreach my $action ( @{$rr->EdgeAdd} ) + { # edge additions are referenced to product space + # components where edge added are reaction center + my ( $targ1_pointer, $targ2_pointer ) = @$action; + + # map product pointers to reactant pointers + $targ1_pointer = $mapr->{$targ1_pointer}; + $targ2_pointer = $mapr->{$targ2_pointer}; + + unless ( $targ1_pointer eq -1 ) { + my ($iPatt1) = ( $targ1_pointer =~ /^(\d+)/ ); + $rr->ReactionCenter->[$iPatt1]->{$targ1_pointer} = 1; + } + + unless ( $targ2_pointer eq -1 ) { + my ($iPatt2) = ( $targ2_pointer =~ /^(\d+)/ ); + $rr->ReactionCenter->[$iPatt2]->{$targ2_pointer} = 1; + } + } + + foreach my $action ( @{ $rr->EdgeDel } ) + { # edge deletions are referenced to reactant space + # components where edge deleted are reaction center + my ( $targ1_pointer, $targ2_pointer ) = @$action; + my ($iPatt1) = ( $targ1_pointer =~ /^(\d+)/ ); + $rr->ReactionCenter->[$iPatt1]->{$targ1_pointer} = 1; + + my ($iPatt2) = ( $targ2_pointer =~ /^(\d+)/ ); + $rr->ReactionCenter->[$iPatt2]->{$targ2_pointer} = 1; + } + + foreach my $targ_pointer ( @{ $rr->MolDel } ) + { # molecule deletions are referenced to reactant space + my ($iPatt) = ( $targ_pointer =~ /^(\d+)/ ); + $rr->ReactionCenter->[$iPatt]->{$targ_pointer} = 1; + # NOTE1: a Species delete rule will add Species as "Rxn Center" + # NOTE2: edges implicitly deleted by molecule delete are not reaction center. + } + + foreach my $action ( @{ $rr->CompStateChange } ) + { # components with state changes are rxn center + # component changes are referenced to reactant space + my ($targ_pointer) = @$action; + my ($iPatt) = ( $targ_pointer =~ /^(\d+)/ ); + $rr->ReactionCenter->[$iPatt]->{$targ_pointer} = 1; + } + + foreach my $action ( @{ $rr->ChangeCompartment } ) + { # molecules with compartment changes are rxn center + # compartment changes are referenced to reactant space + my ($targ_pointer) = @$action; + my ($iPatt) = ( $targ_pointer =~ /^(\d+)/ ); + $rr->ReactionCenter->[$iPatt]->{$targ_pointer} = 1; + # NOTE: a Species transport will add Species as "Rxn Center" + } + + # rewrite each hash dictionary as an array + foreach my $iR ( 0 .. @{$rr->ReactionCenter}-1 ) + { $rr->ReactionCenter->[$iR] = [ keys %{$rr->ReactionCenter->[$iR]} ]; } + + return $err; +} + + +### +### +### + + + +sub filter_identical_by_rxn_center +# $err = $rr->filter_identical_by_rxn_center( \@matches, $iPatt ) +# +# Let @matches be a set of matches from Reactant[$iPatt] to a single target +# species. This routine removes extra matches which are identical up to +# the rxn center. --justin +# +# specifically, let f[i] be the map from reactant pattern into +# a species induced by match[i]. Let f[i]|rxn_center be the +# restriction of f[i] to the subset of nodes in the rxn_center +# of the reactant pattern. +# +# If match[i]->Target == match[j]->Target +# and +# f[i]|rxn_center == f[j]|rxn_center +# +# then the match[j] is the same up to the reaction center as match[i] +# and we can, wlog, filter match[j]. +{ + my ( $rr, $match_set, $iPatt ) = @_; + my $err = ''; + + # save time if there's only one match + return $err unless ( @$match_set > 1 ); + + # array to store images of reaction center under match maps. + my @images = (); + + # (1) build image of reaction center under each match map. + foreach my $match (@$match_set) + { + my $image = []; + push @images, $image; + + # generate image by mapping reaction center nodes into the match Target + foreach my $node_pointer ( @{ $rr->ReactionCenter->[$iPatt] } ) + { + my ( $iP, $iMC ) = ( $node_pointer =~ /(\d+)\.?(.*)/ ); + + if ( $iMC ne '' ) + { # molecule or component node + push @$image, "${iPatt}." . $match->MapF->{$iMC}; + } + else + { # species node + push @$image, "${iPatt}"; + } + } + } + + # (2) Compare images and filter identical. + # All against all comparison: N*(N-1) compares, where N=#matches. + # Some efficiency gained by tossing repeats as found. + for ( my $iMatch = 0 ; $iMatch < @images ; $iMatch++ ) + { # each match gets a turn as the template + my $template = $images[$iMatch]; + + JMATCH: + # compare template to all images with higher index + for ( my $jMatch = $iMatch + 1 ; $jMatch < @images ; $jMatch++ ) + { # get image for comparison + my $image = $images[$jMatch]; + + # compare element by element + for ( my $k = 0 ; $k < @{$template} ; $k++ ) { + next JMATCH unless ( $template->[$k] eq $image->[$k] ); + } + + # images are the same. toss jMatch from @$match_set and @images; + splice( @$match_set, $jMatch, 1 ); + splice( @images, $jMatch, 1 ); + + # decrement jMatch to keep things in sync + $jMatch--; + } + } + + return $err; +} + + + +### +### +### + + + +sub apply_operations +# ($products, $label) = $rr->apply_operations(\@matches,\@permute) +# +# Apply rule operations to the reactant set in @matches and return +# products. Also generates an "almost" canonical labeling for the reaction. +# NOTE: canonical labeling isn't fully general w.r.t. operations on newly created molecules. +# +# @matches is an array with elements that are maps from the nth pattern to the nth reactant +# @permute is an array that defines a permutation of the reactants +{ + my $rr = shift @_; + my $matches = shift @_; + my $permute = @_ ? shift @_ : undef; + + # get number of reactants + my $n_reactants = @$matches; + + # get targets + my $targets = [ (map {$_->Target} @$matches) ]; + + # Aggregate matching SpeciesGraphs + my ($g, $offsets) = SpeciesGraph::copymerge(@$targets); + my $mol = $g->Molecules; + + # Build map from product patterns into aggregate product graph + # mapP: product pattern (p.m.c) -> product species (m.c) + my $mapP = {}; + for ( my $ir = 0; $ir < $n_reactants; ++$ir ) + { + # get match to this reactant + my $match = $matches->[$ir]; + + # Map molecules + for ( my $im = 0; $im < @{$match->Source->Molecules}; ++$im ) + { + # nothing to do if molecule ain't in the map + next unless ( exists $rr->MapF->{"$ir.$im"} ); + + # map molecule in reactant pattern to product pattern + my $pP = $rr->MapF->{"$ir.$im"}; + + # nothing to do if maps to -1 (i.e. "delete") + next if ( $pP == -1 ); + + # map molecule in product pattern to aggregate product graph + $mapP->{$pP} = $match->mapF( "$im", $offsets->[$ir] ); + + # Map components + for ( my $ic = 0; $ic < @{$match->Source->Molecules->[$im]->Components}; ++$ic ) + { + # map component in reactant pattern to product pattern + my $pP = $rr->MapF->{"$ir.$im.$ic"}; + # map molecule in product pattern to aggregate product graph + $mapP->{$pP} = $match->mapF( "$im.$ic", $offsets->[$ir] ); + } + } + } + + + # Canonical Labeling, part 1: + # order reactants by canonical label, + # remap offsets to the canonical order. + my $label = ''; + my $canonical_reactant_order = []; + { + my $stack = []; + + # get canonical labels (paired with reactant indices) + my $iR = 0; + foreach my $targ (@$targets) + { + push @$stack, [ $targ->StringExact, $iR ]; + $iR++; + } + + # sort by label + @$stack = ( sort { $a->[0] cmp $b->[0] } @$stack ); + + # build map from original reactant order to canonical reactant order. + # map is needed for later steps. + $iR = 0; + foreach my $targ (@$stack) { + $canonical_reactant_order->[ $targ->[1] ] = $iR; + $iR++; + + # toss out original index + $targ = $targ->[0]; + } + + # concatenate labels + $label .= join( '//', @$stack ); + } + + + # Apply molecule additions + { + my $stack = []; + + foreach my $molAddRef ( @{$rr->MolAdd} ) + { + my @compInhRefs = @$molAddRef; + my $molRef = shift @compInhRefs; + my ( $ip, $im ) = split (/\./, $molRef); + my $newMol = $rr->Products->[$ip]->Molecules->[$im]->copy($molRef); + + # Clear out edges to avoid label clashing!! We'll add bonds later. + @{$newMol->Edges} = (); + foreach my $comp ( @{$newMol->Components} ) + { + @{$comp->Edges} = (); + } + + # Inherit component atributes + my $ic_newMol = 0; + foreach my $compInhRef (@compInhRefs) + { + next unless $compInhRef; + my ( $ip, $im, $ic ) = split (/\./, $compInhRef); + + # permute reactants + if ( defined $permute ) { $ip = $permute->[$ip]; } + + my ( $im_targ, $ic_targ ) = split ( /\./, + $matches->[$ip]->mapF( "$im.$ic", $offsets->[$ip] ) ); + + # Copy component state + my $stateNew = $mol->[$im_targ]->Components->[$ic_targ]->State; + $newMol->Components->[$ic_newMol]->State($stateNew); + ++$ic_newMol; + } + + # Remove labels and set map elements + $newMol->Label(undef); + my $nmol = @{$g->Molecules}; + $mapP->{$molRef} = $nmol; + $ic_newMol = 0; + foreach my $comp ( @{ $newMol->Components } ) + { + $comp->Label(undef); + $mapP->{"$molRef.$ic_newMol"} = "$nmol.$ic_newMol"; + ++$ic_newMol; + } + + push @{$g->Molecules}, $newMol; + + # printf "prod: %s\n", $g->toString(); + # Should add pointer from product pattern to new molecules in $g + + # save molecule addition for canonical labeling + # TODO: get real canonical label for molecule!! + push @$stack, $newMol->toString; + } + + # add molecule addition operations to the canonical label + if (@$stack) + { + @$stack = ( sort { $a cmp $b } @$stack ); + $label .= '|MA/' . join( '/', @$stack ); + } + } + + + # Apply component state changes + { + my $stack = []; + foreach my $sc ( @{$rr->CompStateChange} ) + { + my ( $ref, $stateR, $stateP ) = @$sc; + my ( $ip, $im, $ic ) = split (/\./, $ref); + + # permute reactants + if ( defined $permute ) { $ip = $permute->[$ip]; } + + my ( $im_targ, $ic_targ ) = + split ( /\./, $matches->[$ip]->mapF( "$im.$ic", $offsets->[$ip] ) ); + + $mol->[$im_targ]->Components->[$ic_targ]->State($stateP); + + # save compoent state change for canonical ordering + my $canonical_targ = $canonical_reactant_order->[$ip] . '.' . $matches->[$ip]->mapF("$im.$ic"); + push @$stack, $canonical_targ . ',' . $stateP; + } + + if (@$stack) { + @$stack = ( sort { $a cmp $b } @$stack ); + $label .= '|SC/' . join( '/', @$stack ); + } + } + + + # Apply compartment changes + { + my $stack = []; + + foreach my $comp_change ( @{$rr->ChangeCompartment} ) + { + # parse state change array + my ( $ref, $compartR, $compartP, $cytosis ) = @$comp_change; + + # parse pattern.molecule indexing + my ( $ip, $im, $ic ) = ( split (/\./, $ref) ); + + # permute reactants + if ( defined $permute ) { $ip = $permute->[$ip]; } + + # note:$matches($i_patt) is the map from pattern (with index $idx_pattern) + # to instances in a species graph + if ( defined($ic) and ($ic ne '') ) + { # component compartment chanfge + # implementation of component compartments is not completed (here and elsewhere) + my ( $im_targ, $ic_targ ) = + split (/\./, $matches->[$ip]->mapF( "$im.$ic", $offsets->[$ip] )); + + $mol->[$im_targ]->Components->[$ic_targ]->Compartment($compartP); + + # save compartment change for canonical ordering + push @$stack, $canonical_reactant_order->[$ip] . '.' + . $matches->[$ip]->mapF("$im.$ic") . ',' + . $compartP->Name; + } + elsif ( defined($im) and ($im ne '') ) + { # molecule compartment change + if ( $rr->MoveConnected ) + { # move connected compartment component of $i_mol + # excluding molecules named in reactant pattern. + + # (1) map pattern molecule index to target index + my ($im_targ) = $matches->[$ip]->mapF( "$im", $offsets->[$ip] ); + + # (2) exclude molecules named in reactant pattern (aside from $i_mol) + my @exclude_molecules = (); + for ( my $jm = 0; $jm < @{ $rr->Reactants->[$ip]->Molecules }; $jm++ ) + { + # skip $i_mol + next if ( $jm == $im ); + # map $j_mol into target + my $jm_targ = $matches->[$ip]->mapF( "$jm", $offsets->[$ip] ); + # nothing to do if this molecule is deleted + next if ( $jm_targ < 0 ); + # otherwise, add $j_molT to exclude molecules + push @exclude_molecules, $jm_targ; + } + + # (3) find connected compartment component of molecule + my @compartment_connected = $matches->[$ip]->Target->find_compartment_connected($im_targ); + + # (4) transport molecules + foreach my $jm_targ (@compartment_connected) + { + # skip if $j_molT is excluded + next if ( grep { $_ == $jm_targ } @exclude_molecules ); + # otherwise transport molecule + $mol->[$jm_targ]->Compartment($compartP); + } + + # save compartment change for canonical ordering + push @$stack, $canonical_reactant_order->[$ip] . '.' + . $matches->[$ip]->mapF($im) . ',' + . $compartP->Name . ',' . 'mc'; + } + else + { # move single molecule + my ($im_targ) = $matches->[$ip]->mapF( "$im", $offsets->[$ip] ); + + $mol->[$im_targ]->Compartment($compartP); + + # save compartment change for canonical ordering + push @$stack, $canonical_reactant_order->[$ip] . '.' + . $matches->[$ip]->mapF($im) . ',' + . $compartP->Name; + } + } + else + { # species compartment change + + # save compartment change for canonical ordering + push @$stack, $canonical_reactant_order->[$ip] . ',' . $compartP->Name; + + if ( $cytosis == 0 ) + { # volume to volume transport + # transport all molecules to $compartP + for ( my $im = $offsets->[$ip]; + $im < $offsets->[$ip] + @{ $matches->[$ip]->Target->Molecules }; + $im++ + ) + { + $g->Molecules->[$im]->Compartment($compartP); + } + } + else + { # surface to surface transport + # if $cytosis= 1 [endocytosis]: map Outside to Inside, Inside to Outside + # if $cytosis=-1 [exocytosis]: map Outside to Outside, Inside to Inside + + my $outsideR = $compartR->Outside; + my $insideR = $compartR->Inside->[0]; # should be only one compartment here + + my $outsideP = $compartP->Outside; + my $insideP = $compartP->Inside->[0]; + + if ( $cytosis == 1 ) + { ($insideP, $outsideP) = ($outsideP, $insideP); } + + for ( my $im = $offsets->[$ip]; + $im < $offsets->[$ip] + @{ $matches->[$ip]->Target->Molecules }; + $im++ + ) + { + if ( $g->Molecules->[$im]->Compartment == $compartR ) + { $g->Molecules->[$im]->Compartment($compartP); } + + elsif ( $g->Molecules->[$im]->Compartment == $outsideR ) + { $g->Molecules->[$im]->Compartment($outsideP); } + + elsif ( $g->Molecules->[$im]->Compartment == $insideR ) + { $g->Molecules->[$im]->Compartment($insideP); } + + else + { + exit_error( "surface to surface species transport attempted to move molecule" + . "that is not on or adjacent to the reaction surface.", + $rr->toString + ); + } + } + } # end species transport + } # end compartment change + } # end compartment loop + + # add compartment change operations to the canonical label + if (@$stack) + { + @$stack = ( sort { $a cmp $b } @$stack ); + $label .= '|CC/' . join( '/', @$stack ); + } + } + + + # Apply edge deletions + { + my $stack = []; + + foreach my $edel ( @{$rr->EdgeDel} ) + { + my @targs = (); + my @targs_canonical = (); + + # loop over components connected to the edge + foreach my $ref ( @$edel ) + { + my ( $ip, $im, $ic ) = split (/\./, $ref); + + # permute reactants + if ( defined $permute ) { $ip = $permute->[$ip]; } + + # Find pointer to molecule and component in $g corresponding to $im.$ic in pattern + push @targs, + $matches->[$ip]->mapF( "$im.$ic", $offsets->[$ip] ); + + # get pointer in canonical form + my $ref_canonical = $canonical_reactant_order->[$ip] . '.' + . $matches->[$ip]->mapF("$im.$ic"); + push @targs_canonical, $ref_canonical; + } + + #print "Deleting edge $comps[0] $comps[1]\n"; + $g->deleteEdge(@targs); + + # sort components for canonical ordering + @targs_canonical = ( sort cmp_pointer @targs_canonical ); + push @$stack, join( ',', @targs_canonical ); + } + + # add edge deletion operations to the canonical label + if (@$stack) + { + @$stack = ( sort cmp_edge @$stack ); + $label .= '|ED/' . join( '/', @$stack ); + } + } + + + # Apply edge additions + { + my $stack = []; + + my $nedge = 1; + foreach my $eadd ( @{$rr->EdgeAdd} ) + { + # get pointers to components in the super-graph + my $g_ref1 = $mapP->{ $eadd->[0] }; + my $g_ref2 = $mapP->{ $eadd->[1] }; + + # need to map edge adds from super-graph back to reactant patterns, if possible + # (need to do this since reactants are rearranged.. hence its not sufficient to just + # use the pointers into the supergraph) + my $ref1 = undef; + my $ip1 = 0; + EDGE_ADD_LOOP1: + foreach my $map (@$matches) + { + foreach my $ptr ( keys %{$map->MapF} ) + { + if ( $map->mapF( $ptr, $offsets->[$ip1] ) eq $g_ref1 ) + { + $ref1 = $canonical_reactant_order->[ defined $permute + ? $permute->[$ip1] + : $ip1 ] .'.'. $map->mapF($ptr); + last EDGE_ADD_LOOP1; + } + } + $ip1++; + } + unless ( defined $ref1 ) { $ref1 = $g_ref1; } + + # now for the other end of the edge... + my $ref2 = undef; + my $ip2 = 0; + EDGE_ADD_LOOP2: + foreach my $map (@$matches) + { + foreach my $ptr ( keys %{$map->MapF} ) + { + if ( $map->mapF( $ptr, $offsets->[$ip2] ) eq $g_ref2 ) + { + $ref2 = $canonical_reactant_order->[ defined $permute + ? $permute->[$ip2] + : $ip2 ] .'.'. $map->mapF($ptr); + last EDGE_ADD_LOOP2; + } + } + $ip2++; + } + unless ( defined $ref2 ) { $ref2 = $g_ref2; } + + # APPLY edge addition now + $g->addEdge( "ne${nedge}", $g_ref1, $g_ref2 ); + ++$nedge; + + # TODO: edges added to new molecules may not be in canonical form! + # save edge addition for canonical labeling + push @$stack, join( ',', sort cmp_pointer ( $ref1, $ref2 ) ); + } + + # add edge addition operations to the canonical label + if (@$stack) + { + @$stack = ( sort cmp_edge @$stack ); + $label .= '|EA/' . join( '/', @$stack ); + } + } + + + my $temp = 0; + # Apply molecule/pattern deletions + # NOTE: do this last because molecule indices will change after deletion. + my $del_list = []; # list of molecules to delete (by index) in the aggregate product + { + my $stack = []; + + foreach my $molref ( @{$rr->MolDel} ) + { + #print STDERR "molDel\n"; + my ( $ip, $im ) = split (/\./, $molref); + + # permute reactants + if ( defined $permute ) { $ip = $permute->[$ip]; } + + if ( defined $im ) + { + # Delete molecule + my $im_targ = $matches->[$ip]->mapF( "$im", $offsets->[$ip] ); + + $g->Molecules->[$im_targ] = undef; + push @$del_list, $im_targ; + + # save molecule delete for canonical labeling + push @$stack, $canonical_reactant_order->[$ip] . '.' + . $matches->[$ip]->mapF($im); + + # update edges + } + else + { + # Delete whole pattern + my $im_targ_max = + $offsets->[$ip] + $#{ $matches->[$ip]->Target->Molecules }; + foreach my $im_targ ( $offsets->[$ip] .. $im_targ_max ) + { + $g->Molecules->[$im_targ] = undef; + push @$del_list, $im_targ; + } + + # save pattern delete for canonical labeling + push @$stack, $canonical_reactant_order->[$ip]; + } + } + + # compress product graph (eliminate undefined molecules!) + my $im = 0; + while ( $im < @{$g->Molecules} ) + { + unless ( defined $g->Molecules->[$im] ) + { + $temp = 1; + splice @{$g->Molecules}, $im, 1; + next; + } + $im++; + } + + # add molecule deletion operations to the canonical label + if (@$stack) + { + @$stack = ( sort { $a cmp $b } @$stack ); + $label .= '|MD/' . join( '/', @$stack ); + } + } + # done applying changes to speciesGraph + + + # Remove dangling edges and rebuild Adjacency hash and Edge array + $g->updateEdges( SpeciesGraph::ALLOW_DANGLING_BONDS, SpeciesGraph::TRIM_DANGLING_BONDS); + + + # Build map of molecules in supergraph to the product patterns they should belong to + # mapP_reverse: product molecules (m) -> product pattern (p) + + # initalize map with an array of zeros (length = number of product molecules plus deleted molecules) + my $mapP_reverse = [ (undef) x (@{$g->Molecules} + @$del_list) ]; + # build map by inverting %mapP for all molecule values. recall thaat mapP: p.m.c -> m.c + while ( my ($pmc, $mc) = each %$mapP ) + { + # skip component pointers + next if ( $mc =~ /\./ ); + # get the pattern index + (my $p) = ($pmc =~ /^(\d+)\./); + # point molecule in supergraph to a product pattern + $mapP_reverse->[$mc] = $p; + } + # splice deleted molecules from mapP_reverse + foreach my $imol (sort {$b <=> $a} @$del_list) + { # do this in reverse order so remaining delete indices remain valid + splice @$mapP_reverse, $imol, 1; + } + # done builing mapP_reverse + + + # Split aggregate graph into connected subgraphs using + # mapP_reverse as a guide to matching the products with patterns. + # On return product graphs will have the same order as the patterns they + # correspond to. Any extra component will be places at the end of the array. + # (this method will not create labels!) + my ($err, $products) = $g->splitConnectedComponents($mapP_reverse); + if ($err) { return (undef, undef); } + + + # return product graph + return ( $products, $label ); +} + + + +### +### +### + + + +# compare two pointers (input arguments are special variables $a and $b) +sub cmp_pointer +{ + # split pointers into elements + my @a = split (/\./, $a); + my @b = split (/\./, $b); + + # set $cmp=0, i.e. no difference found yet + my $cmp = 0; + # loop until break + while (1) + { + # if no elements in pointer A, set cmp=0 if pointer B is empty and -1 otherwise, then break. + unless (@a) { $cmp = @b ? -1 : 0; last; } + # if no elements in pointer B, set cmp=1 + unless (@b) { $cmp = 1; last; } + # shift pointer elements and compare + $cmp = (shift @a <=> shift @b); + # break if we found a difference in these elements + last if $cmp; + } + # return comparison + return $cmp; +} + + +# compare two edges, where an edge has format: "p1.m1.c1,p2.m2.c2" +# note, edge pointers must be sorted prior to comparison! +sub cmp_edge +{ + # split edges into pointer arrays + my @a = split (/,/, $a); + my @b = split (/,/, $b); + + # initialize $cmp=0, i.e. no difference found yet + my $cmp = 0; + # loop until break + while (1) + { + # if no pointers in edge A: set cmp=0 if edge B is empty and -1 otherwise, then break. + unless (@a) { $cmp = @b ? -1 : 0; last; } + # if no pointers in edge B: set cmp=1, then break. + unless (@b) { $cmp = 1; last; } + + # shift pointers and split into elements + my @pa = split (/\./, shift @a); + my @pb = split (/\./, shift @b); + + # loop until break + while (1) + { + # if no elements in pointer A, set cmp=0 if pointer B is empty and -1 otherwise, then break. + unless (@pa) { $cmp = @pb ? -1 : 0; last; } + # if no elements in pointer B, set cmp=1 + unless (@pb) { $cmp = 1; last; } + # shift pointer elements and compare + $cmp = (shift @pa <=> shift @pb); + # break if we found a difference in these elements + last if $cmp; + } + + # break if we found a difference in these pointers + last if $cmp; + } + + # return comparison + return $cmp; +} + + +## +## + + +# converts pointer format (e.g. 0.0.0) to ID format (e.g. "P1_M1_C1" ) +sub pointer_to_ID +{ + my ($id, $pointer) = @_; + + my @names = ( "P", "M", "C" ); + my @arr = split (/\./, $pointer); + if ( $arr[0] == -1 ) + { + $id = "Null"; + } + else + { + $id .= sprintf "%s%d", $names[0], $arr[0] + 1; + foreach my $i ( 1 .. $#arr ) + { $id .= sprintf "_%s%d", $names[$i], $arr[$i] + 1; } + } + return $id; +} + + +## +## + + +sub setRefs +{ + my ($refs, $id, $plist) = @_; + while ( my ($arg,$val) = each %{$refs} ) + { + my $oid = pointer_to_ID( $id . "_R", $val ); + $plist->set( $arg, $oid, 1, "Local" ); + } + return ''; +} + + +sub unsetRefs +{ + my ($refs, $plist) = @_; + foreach my $arg ( keys %{$refs} ) { $plist->deleteLocal($arg); } + return ''; +} + + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Species.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Species.pm new file mode 100644 index 000000000..9093a67b2 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Species.pm @@ -0,0 +1,193 @@ +package Species; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; + +# BNG Modules +use SpeciesGraph; + + + +struct Species => +{ + SpeciesGraph => 'SpeciesGraph', + Concentration => '$', # this will either be a number or a parameter name (I think) + Index => '$', + RulesApplied => '$', + ObservablesApplied => '$', +}; + + + +### +### +### + + +sub toXML +{ + my $spec = shift @_; + my $indent = @_ ? shift @_ : ""; + my $conc = @_ ? shift @_ : $spec->Concentration; + my $id = @_ ? shift : "S".$spec->Index; # what's this for?? + + my $type = 'Species'; + my $attributes = ''; + + # Attributes + # concentration + $attributes .= " concentration=\"" . $conc . "\""; + # name + $attributes .= " name=\"" . $spec->SpeciesGraph->toString() . "\""; + + # Objects contained + my $string = $spec->SpeciesGraph->toXML($indent,$type,$id,$attributes); + + return $string; +} + + +### +### +### +### +### +### + +################DB######################### +sub writeMDL +{ + my $spec = shift @_; + my $difexp = @_ ? shift @_ : {}; + my $py_species = @_ ? shift @_ : []; + my $indent = " "; + my $py_string = ""; + my $string = "s".$spec->Index." /* ".$spec->SpeciesGraph->toString()." */"; + my $comp = $spec->SpeciesGraph->Compartment ? $spec->SpeciesGraph->Compartment : undef; + my ($difconst, $cdimension) = (defined $comp) ? ($difexp->{$comp}, $comp->SpatialDimensions) : ($difexp->{"DEFAULT"}, 3); + + if (defined $comp && $comp->SpatialDimensions == 2){ + my $count = (scalar @{$spec->SpeciesGraph->Molecules}) - ($spec->SpeciesGraph->toString() =~ tr/@//) + 1; # Number of membrane molecules in species + my $radius = ($count == 1) ? "Rsp" : "SQRT(".$count.")*Rsp"; + $difconst =~ s/Rsp/$radius/g; + $difconst =~ s/Rsp/Rc/g; + } + else{ + my $radius = (scalar @{$spec->SpeciesGraph->Molecules} == 1) ? "Rsp" : "(".scalar @{$spec->SpeciesGraph->Molecules}.")^(1/3)*Rsp"; + $difconst =~ s/Rsp/$radius/g; + $difconst =~ s/Rsp/Rs/g; + } + + $string .= "\n"; + $string .= $indent."{\n"; + $string .= $indent.$indent.sprintf("DIFFUSION_CONSTANT_%dD = %s\n", $cdimension, $difconst); + $string .= $indent."}\n"; + + $py_string = "{"; + #$py_string .= "'name':"."'s".$spec->Index." /* ".$spec->SpeciesGraph->toString()."* /',"; + $py_string .= "\"name\":"."\"s".$spec->Index."\","; + $py_string .= "\"type\":"."\"".sprintf("%dD",$cdimension)."\","; + $py_string .= "\"dif\":"."\"".sprintf("%s", $difconst)."\"" ; + $py_string .= "}"; + + push(@{$py_species},$py_string); + + return $string; +} + +################DB######################### +### +### +### + +###############DB########################## +sub getMDLRelSite +{ + my $sp = shift; + my $object = shift; + my $shape = shift; + my $custom_geometry = shift; + + my $comp; + my $site = []; + $site = ($comp = $sp->SpeciesGraph->Compartment) ? $comp->getMDLRelSite() : undef; + + my $string; + my $i = 1; + if (defined $site){ + foreach (@{$site}){ + if ($custom_geometry){ + if ($comp->SpatialDimensions == 2){ + $string .= "Scene.".$shape->{$_}; + } + elsif (($comp->SpatialDimensions == 3)&&(!@{$comp->Inside})){ + $string .= "Scene.".$object->{$_}; + } + else{ + $string .= $i ? "Scene.".$shape->{$object->{$_}} : " - Scene.".$shape->{$object->{$_}}; + } + } + else{ + $string .= $i ? (@{$comp->Inside} ? "Scene.".$shape->{$_}: "Scene.".$object->{$_}) : " - Scene.".$shape->{$_}; + } + $i = 0; + } + } + else{ + $string = "Scene."."default_Sphere"; + } + + return $string; + +} + +### +### +### + +sub getCVodeName +{ + my $species = shift; + my $offset = -1; + return 'NV_Ith_S(species,' . ($species->Index + $offset). ')'; +} + +sub getCVodeDerivName +{ + my $species = shift; + my $offset = -1; + return 'NV_Ith_S(Dspecies,' . ($species->Index + $offset). ')'; +} + + +### +### +### + + +sub getMatlabName +{ + my $species = shift; + my $offset = 0; + return 'species(' . ($species->Index + $offset). ')'; +} + +sub getMatlabDerivName +{ + my $species = shift; + my $offset = 0; + return 'Dspecies(' . ($species->Index + $offset). ')'; +} + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/SpeciesGraph.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/SpeciesGraph.pm new file mode 100644 index 000000000..5e0b99400 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/SpeciesGraph.pm @@ -0,0 +1,3289 @@ +package SpeciesGraph; + +# pragmas +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; +use FindBin; +use lib $FindBin::Bin; +use List::Util qw(min max sum); + +# BNG Modules +use Molecule; +use Component; +use Compartment; +use BNGUtils; +use Map; +use MoleculeTypesList; +use HNauty; + +# constants +use constant { PRINT_EDGES => 1, + PRINT_ATTRIBUTES => 1, + ALLOW_DANGLING_BONDS => 1, + TRIM_DANGLING_BONDS => 1, + IS_SPECIES => 1, + COPY_LABEL => 1, + GET_LABEL => 1, + TRUE => 1, + FALSE => 0, + }; + + +struct SpeciesGraph => +{ + Name => '$', + Label => '$', # Local variable to assign to this Object (analogous to Label atrribute of Moleules + # and Components, not to be confused with graph label) + Compartment => 'Compartment', + Molecules => '@', + Edges => '@', # an array whose only element is an array of edge definitions (why a 2d array?) + Adjacency => '%', + StringID => '$', # This is for the Canonical label. + StringExact => '$', # This is also related to canonical labeling (what's the difference?) --justin + Quantifier => '$', + Species => 'Species', # Set only if this SpeciesGraph is bound to a particular Species + MatchOnce => '$', # Map this pattern at most 1 time to a given species + Fixed => '$', # Concentration of species referred to by this pattern is constant. + IsCanonical => '$', + Automorphisms => '$' +}; + + + +# Set default species label method: +# Allowed values are Auto, HNauty, Quasi. +my $SpeciesLabel = 'Auto'; +my $SpeciesLabel_MaxMols = 0; + + + +### +### +### + + + +# set the method used to generate SpeciesGraph Lables +# HNauty == canonical labeling via HNauty method +# Auto == quasi-canonical labeling with isomorphism checks similar graphs +# Quasi == quasi-canonical labeling, no checks (unsafe method) +sub setSpeciesLabel +{ + my $label = shift @_; + my $maxmols = @_ ? shift @_ : 0; + my %valid = ('Auto' => 1, 'HNauty' => 1, 'Quasi' => 1); + if ( defined $valid{$label} ) + { + if ($SpeciesLabel ne $label) + { + $SpeciesLabel = $label; + print "SpeciesLabel method set to $label.\n"; + } + } + else + { + return "Invalid value for SpeciesLabel function: $label"; + } + + if ($SpeciesLabel_MaxMols != $maxmols) + { + $SpeciesLabel_MaxMols = $maxmols; + printf "SpeciesLabel max molecule threshold set to %.0f.\n", $maxmols; + if ($maxmols > 0) + { send_warning(sprintf "Species with more than %.0f molecules will be labeled with the Quasi method.", $maxmols) } + elsif ($maxmols <= 0) + { printf " (all species will be labeled with the %s method)\n", $SpeciesLabel; } + } + + return ''; +} + +# get species label method +sub getSpeciesLabelMethod +{ + return $SpeciesLabel; +} +# get species label max molecules +sub getSpeciesLabelMethod_MaxMols +{ + return $SpeciesLabel_MaxMols; +} + + +### +### +### + +# check if this is a null speciesGraph +sub isNull +{ + my $sg = shift @_; + return @{$sg->Molecules} ? 0 : 1; +} + + +# get string for the null pattern +sub getNullString +{ + return "0"; +} + + + +### +### +### + + + +sub readString +{ + my $sg = shift @_; + my $strptr = shift @_; + my $clist = shift @_; + my $is_species = shift @_; + my $stop = shift @_; + my $mtlist = shift @_; + # should we count the number of automorphisms? (do this for molecule observables!) + my $CountAutos = (@_) ? shift : FALSE; + + # holds error for return value + my $err = undef; + + # get string and remove leading whitespace + my $string_left = $$strptr; + $string_left =~ s/^\s+//; + + # check for premature termination + if ( !$string_left or ($stop and $string_left =~ /$stop/) ) + { return "Expecting SpeciesGraph but found termination characters instead\n" + ." in string '$string_left'."; + } + + # check for the null pattern + if ( $string_left =~ /^0($|\s|\+|<->|->|,)/ ) + { # This is the null pattern. Strip pattern and return. + $string_left =~ s/^0//; + $$strptr = $string_left; + return $err; + } + + # Header (all characters up to ":") + # restrict pre ":" characters to word characters, whitespace, "%", "*" and "@", + # QUESTION: should white space be disallowed since it is the stop character after product patterns? + if ( $string_left =~ s/^([\w\s%@*]+)(::|:)\s*// ) + { + my $head = $1; + + # Optional species name + # COMMENT: why is "*" allowed in a Name? +# if ( $head =~ s/^([\w\s*]+)// ) { $sg->Name($1); } + if ( $head =~ s/^(\w+)\s*// ) { $sg->Name($1); } + + # Optional Label (variable tag name) + if ( $head =~ s/^\%(\w+)// ) { $sg->Label($1); } + + # Optional species compartment + if ( $head =~ s/^\@(\w+)// ) + { + my $comp = $clist->lookup($1); + if ($comp) { $sg->Compartment($comp); } + else { return ("Undefined compartment $1"); } + } + if ($head) + { + return "Improper syntax for SpeciesGraph header at $head"; + } + } + + # check for premature termination + if ( !$string_left or ($stop and $string_left =~ /$stop/) ) + { return "Expecting SpeciesGraph but found termination characters instead\n" + ." in string '$string_left'."; + } + + # parse molecules + while ($string_left) + { + # Handle continuation and stopping + # molecule separator characters + next if ( $string_left =~ s/^\.// ); + last if ( $stop and $string_left =~ /$stop/ ); + + # Handle modifier syntax + if ( $string_left =~ s/^\$// ) + { # Set Fixed attribute + $sg->Fixed(1); + } + elsif ( $string_left =~ s/^(=|==|<|<=|>|>=)(\d+)// ) + { # Quantifier + my $op = $1; + if ( $op eq '=' ) { $op = '==' } + $sg->Quantifier( $op . $2 ); + if ($is_species) { return "Quantifier not allowed in species"; } + } + elsif ( $string_left =~ s/^[{]// ) + { # Attributes listed in {} + while ( !( $string_left =~ s/^\}// ) ) + { + my $attr = ''; + my $value = ''; + + # Get attribute name + if ( $string_left =~ s/^([^,=\}]+)// ) { $attr = $1; } + else + { + return "Null attribute for SpeciesGraph at $string_left"; + } + + # Get (optional) attribute value + if ( $string_left =~ s/^=([^,\}]+)// ) { $value = $1; } + + # Remove trailing comma + $string_left =~ s/^,//; + + if ( $attr eq 'MatchOnce' ) + { + if ($is_species) + { + return "MatchOnce is not a valid attribute for a species."; + } + my $val = booleanToInt($value); + if ( $val == -1 ) + { + return "Invalid value $value assigned to Boolean attribute $attr"; + } + $sg->MatchOnce($val); + } + elsif ( $attr eq 'Fixed' ) + { + my $val = booleanToInt($value); + if ( $val == -1 ) + { + return "Invalid value $value assigned to Boolean attribute $attr"; + } + $sg->Fixed($val); + } + else { return "Invalid attribute $attr for SpeciesGraph"; } + } + } + else + { + # Read molecule + my ($mol, $err) = Molecule::newMolecule( \$string_left, $clist ); + if ( $err ) { return $err; } + + push @{$sg->Molecules}, $mol; + } + } + + + # Check edge labels for correct definition + # Sorts molecules and components and contructs edges an adjacency matrix. + if ($is_species) + { + # a real species cannot be null! + unless ( @{$sg->Molecules} ) + { return "The empty graph is not a valid species in $$strptr"; } + + if ($clist->Used) + { + # assign species compartment (if possible) + $err = $sg->assignCompartment(); + return $err if ($err); + + # Check for defined compartment assignment + unless ( defined $sg->Compartment ) + { return "Species does not have a compartment attribute!"; } + + # Check for valid bonds + unless ( $sg->verifyTopology(1) ) + { return "Species has invalid bonds with respect to Compartment topology."; } + } + + # NOTE: sortLabel sorts the molecules in a canonical or semi-canonical fashion, + # in the process the edges are updated (so no need to call updateEdges here!) + if ( $err = $sg->sortLabel() ) { return $err; } + + # Check for correct number of subgraphs + my ($nsub) = $sg->findConnected(); + unless ( $nsub == 1 ) + { return "Species $$strptr is not connected"; } + } + else + { + $err = $sg->updateEdges( ALLOW_DANGLING_BONDS ); + if ($err) { return $err; } + } + + # Check that molecules match declared types + if ($mtlist) + { + $err = $mtlist->checkSpeciesGraph( $sg, { IsSpecies => $is_species, + AllowNewTypes => !$mtlist->StrictTyping } ); + if ($err) { return $err; } + } + + # count automorphisms + if ( $CountAutos ) + { + my @autos = $sg->isomorphicToSubgraph($sg); + $sg->Automorphisms( scalar @autos ); + } + + $$strptr = $string_left; + return $err; +} + + + +### +### +### + + + +# check if a speciesGraph represents a fully-specified species. +# TODO: need to check that compartments are specified, if we're using compartments! +sub checkSpecies +{ + my $sg = shift @_; + my $model = shift @_; + + my $err; + my $comp; + my $params = { IsSpecies => 1, + AllowNewTypes => 0 }; + + # check that components are fully specified + $err = $model->MoleculeTypesList->checkSpeciesGraph( $sg, $params ); + return 0 if ($err); + + # check compartment validity + ($comp, $err) = $sg->inferSpeciesCompartment(); + return 0 if ($err); + + # everything checks out! this is a species + return 1; +} + + + +### +### +### + + +# Convert a pointer to a SpeciesGraph component or molecule to a label (used in XML output) +sub p_to_label +{ + my $sg = shift; + my $p = shift; + my $string = shift; + + my @inds = split( '\.', $p ); + + if ( $#inds == 0 ) { + $string .= sprintf "_M%d", ( $inds[0] + 1 ); + } + elsif ( $#inds == 1 ) { + $string .= sprintf "_M%d_C%d", ( $inds[0] + 1 ), $inds[1] + 1; + } + else { + die "Error in p_to_label"; + } + + return ($string); +} + + + +### +### +### + + + +sub labelHNauty +{ + use strict; + use Data::Dumper; + + my $sg = shift @_; + my $allow_dangling = @_ ? shift @_ : 0; + my $trim_dangling = @_ ? shift @_ : 0; + + # holds error value for return + my $err; + + # Construct adjacency matrix and partition + my %adj = (); + my @partition = (); + + # Contains partitions for molecules + my %mtypes = (); + + # Contains partitions for components + my %ctypes = (); + + # Hash to convert pointers to node index + my %pointer_index = (); + + # Bonds hashed by name + my %bonds = (); + + my $n_mol = scalar( @{ $sg->Molecules } ); + my $imol = 0; + my $icomp = $n_mol; + + # Loop over molecules and components to + # (1) determine pointer to index conversions + # (2) partition by Molecule and Componoent names (could add connectivity later, if it improves performance) + # (3) create edges from Molecules to its contained Components + # (4) collect bonds in a hash (precludes need to call update edges beforehand). + foreach my $mol ( @{$sg->Molecules} ) + { + $pointer_index{$imol} = $imol; + + my $bond_wildcard = ''; + foreach my $edge ( @{$mol->Edges} ) + { + if ($edge =~ /(\+|\?|\-)/) + { $bond_wildcard = $1; } + else + { push @{$bonds{$edge}}, $imol; } + } + + my $mname = join( ".", $mol->Name, + defined $mol->State ? $mol->State : '', + $bond_wildcard, + defined $mol->Compartment ? $mol->Compartment : '' + ); + + push @{ $mtypes{$mname} }, $imol; + + my $jcomp = 0; + foreach my $comp ( @{$mol->Components} ) + { + my $ptr = "$imol.$jcomp"; + $pointer_index{$ptr} = $icomp; + + my $bond_wildcard = ''; + foreach my $edge ( @{$comp->Edges} ) + { + if ($edge =~ /(\+|\?|\-)/) + { $bond_wildcard = $1; } + else + { push @{$bonds{$edge}}, $ptr; } + } + + my $cname = join( ".", $mname, + $comp->Name, + defined $comp->State ? $comp->State : '', + $bond_wildcard, + defined $comp->Compartment ? $comp->Compartment : '' + ); + + push @{ $ctypes{$cname} }, $icomp; + + $adj{$imol}{$icomp} = [0]; + $adj{$icomp}{$imol} = [0]; + + ++$icomp; + ++$jcomp; + } + ++$imol; + } + + # Loop over Edges to determine adjacency matrix for bonds + foreach my $ename ( keys %bonds ) + { + my $earr = $bonds{$ename}; + my $istart = $pointer_index{ $$earr[0] }; + my $iend = $pointer_index{ $$earr[1] }; + $adj{$istart}{$iend} = [1]; + $adj{$iend}{$istart} = [1]; + } + + # Set up partitions; sort order molecules then components. + foreach my $type ( sort keys %mtypes ) + { + push @partition, $mtypes{$type}; + } + foreach my $type ( sort keys %ctypes ) + { + push @partition, $ctypes{$type}; + } + + # Call HNauty to obtain canonical ordering + ( my $perm ) = HNauty( \%adj, \%adj, \@partition ); + + + # Reorder Components of each Molecule according to canonical order + my $icomp_start = $n_mol; + foreach my $mol ( @{ $sg->Molecules } ) + { + my $icomp_end = $icomp_start + $#{ $mol->Components }; + my @perm_c = map { $perm->{$_} } ( $icomp_start .. $icomp_end ); + + my @comp_perm = map { [ $perm_c[$_], $mol->Components->[$_] ] } ( 0 .. $#{ $mol->Components } ); + @comp_perm = sort { $a->[0] <=> $b->[0] } @comp_perm; + $mol->Components( [ map { $_->[1] } @comp_perm ] ); + $icomp_start = $icomp_end + 1; + } + + # Reorder Molecules according to canonical order + # This is probably inefficient since we have the exact mapping + my @mol_perm = + map { [ $perm->{$_}, $sg->Molecules->[$_] ] } + ( 0 .. $#{ $sg->Molecules } ); + + #map {print $_->[0];} @mol_perm; print "\n"; + @mol_perm = sort { $a->[0] <=> $b->[0] } @mol_perm; + $sg->Molecules( [ map { $_->[1] } @mol_perm ] ); + + # update edges + $err = $sg->updateEdges( $allow_dangling, $trim_dangling ); + if ( $err ) { return $err }; + + # Create exact string representation: include edge labels and strip attributes + # first argument tells "toString" whether to ignore edge labels (true) or not (false) + # second argument tells "toString" whether to strip attributes (true) or not (false) + my $string = $sg->toString( PRINT_EDGES, !PRINT_ATTRIBUTES ); + $sg->StringExact($string); + $sg->StringID($string); + $sg->IsCanonical(TRUE); + + return $err; +} + + + +### +### +### + + + +sub labelQuasi +{ + my $sg = shift; + my $isCanonical = (@_) ? shift : 0; + my $allow_dangling = (@_) ? shift : 0; + my $trim_dangling = (@_) ? shift : 0; + + my $err = undef; + + # Sort components of each molecule + foreach my $mol (@{$sg->Molecules}) + { @{$mol->Components} = sort by_component @{$mol->Components}; } + + # Sort molecules + @{$sg->Molecules} = sort by_molecule @{$sg->Molecules}; + + # update edges after sort! + $err = $sg->updateEdges( $allow_dangling, $trim_dangling ); + if ($err) { return $err; } + + # Create quasi-canonical string representation + $sg->StringID( $sg->toString(!PRINT_EDGES, !PRINT_ATTRIBUTES ) ); + + # Create exact string representation: include edge labels and strip attributes + # first argument tells "toString" whether to ignore edge labels (true) or not (false) + # second argument tells "toString" whether to strip attributes (true) or not (false) + $sg->StringExact( $sg->toString(PRINT_EDGES, !PRINT_ATTRIBUTES) ); + $sg->IsCanonical($isCanonical); + + return $err; +} + + + +### +### +### + + + +# Modified version using different labeling functions +sub sortLabel +{ + my $sg = shift @_; + my $allow_dangling = @_ ? shift @_ : FALSE; + my $trim_dangling = @_ ? shift @_ : FALSE; + + my $err = undef; + if ( ($SpeciesLabel eq 'Quasi') or ($SpeciesLabel_MaxMols and (@{$sg->Molecules} > $SpeciesLabel_MaxMols)) ) + { # Equivalent to setting check_iso=>0 + my $is_canonical = TRUE; + $err = $sg->labelQuasi( $is_canonical, $allow_dangling, $trim_dangling ); + } + elsif ( $SpeciesLabel eq 'Auto' ) + { + my $is_canonical = FALSE; + $err = $sg->labelQuasi( $is_canonical, $allow_dangling, $trim_dangling ); + } + elsif ( $SpeciesLabel eq 'HNauty' ) + { + $err = $sg->labelHNauty( $allow_dangling, $trim_dangling ); + } + + return $err; +} + + + + +### +### +### + + + +sub assignCompartment + # $err = $sg->assignCompartment() + # $err = $sg->assignCompartment( $force_comp ) + # + # Calls inferSpeciesCompartment to determine Species Compartment and then makes + # the assignment, if valid. Returns an error string if there are any problems. + # Note that the assignment is allowed to be undefined! + # + # If $force_comp is supplied, the SpeciesGraph is forced to that compartment, + # unless it is incompatible with any molecule compartments. +{ + my $sg = shift; # SpeciesGraph + my $force_comp = scalar(@_) ? shift : undef; + + # get Species Compartment (return any errors) + my ( $species_comp, $err ) = $sg->inferSpeciesCompartment(); + return $err if ($err); + + if ( defined $force_comp and defined $species_comp ) + { + unless ( $species_comp == $force_comp ) + { + return sprintf "Attempt to force incompatible species compartment on SpeciesGraph %s.", $sg->toString(); + } + } + elsif ( defined $force_comp and !defined($species_comp) ) + { + # set species compartment to the forced value + $species_comp = $force_comp; + } + elsif ( !defined $force_comp and !defined($species_comp) ) + { + # Currently nothing to do here! + # in strict mode: generate error + # return sprintf "Species Compartment for SpeciesGraph %s could not be determined.", + # $sg->toString(); + return ''; + } + + # Assign Compartment + $sg->Compartment($species_comp); + + # Set Compartment of any Molecules without explicit Compartment definitions. + # NOTE: This handles compartment specification when syntax "@C:Species" is used. + foreach my $mol ( @{ $sg->Molecules } ) + { + unless ( defined $mol->Compartment ) + { + $mol->Compartment($species_comp); + } + } + return ''; +} + + + +### +### +### + + + +sub inferSpeciesCompartment +# (Compartment, err) = $sg->inferCompartment() +# +# Infers Species Compartment of a SpeciesGraph. Returns an undefined Compartment +# if the Compartment cannot be inferred or is invalid. Sets err=1 if Species +# Compartment is invalid and err=0 otherwise. +# +# TODO: There is no check for bond validity here! SHould be added in future. +# TODO: What about verifying that all compartments are specified? +{ + my $sg = shift; + + my $inferred_comp; # Species Compartment inferred from molecules + my %volumes = (); # molecule volume compartments found in $sg + my %surfaces = (); # molecule surface compartments found in $sg + my $err = ''; # return error (set string if species compartment is invalid) + + # Gather molecule compartments + foreach my $mol ( @{ $sg->Molecules } ) + { + my $comp = $mol->Compartment; + + # fixed BUG: if compartment molecule isn't explictly defined, + # transfer the explicit species compartment (if any) --justin + if ( !(defined $comp) and defined $sg->Compartment ) + { + $comp = $sg->Compartment; + } + + next unless ( defined $comp ); + + if ( $comp->SpatialDimensions == 2 ) { $surfaces{$comp} = $comp; } + elsif ( $comp->SpatialDimensions == 3 ) { $volumes{$comp} = $comp; } + } + + my $n_surfaces = scalar( keys %surfaces ); + my $n_volumes = scalar( keys %volumes ); + + # infer Species Compartment + if ( $n_surfaces == 0 ) + { + if ( $n_volumes == 0 ) + { # no inferred compartment + $inferred_comp = undef; + } + elsif ( $n_volumes == 1 ) + { # unique volume compartment is inferred + ($inferred_comp) = ( values %volumes ); + } + else #( $n_volumes > 1 ) + { # error: multiple volumes with no surface + $err = + sprintf + "Molecule Compartments of %s define invalid Species Compartment.", + $sg->toString(); + return ( undef, $err ); + } + } + elsif ( $n_surfaces == 1 ) + { # unique surface compartment is inferred + ($inferred_comp) = ( values %surfaces ); + + # check adjacency of volumes + foreach my $comp ( values %volumes ) + { + unless ( $inferred_comp->adjacent($comp) ) + { # error: volume not adjacent to surface + $err = sprintf "Molecule Compartments of %s define invalid Species Compartment.", $sg->toString(); + return ( undef, $err ); + } + } + } + else #( $n_surfaces > 1 ) + { # error: multiple surfaces + $err = sprintf "Molecule Compartments of %s include more than 1 Surface.", $sg->toString(); + return ( undef, $err ); + } + + # Check that inferred Species Compartment assignment is Compatible with any explicit declaration + if ( defined $sg->Compartment and defined $inferred_comp ) + { + unless ( $inferred_comp == $sg->Compartment ) + { + $err = sprintf "Explicit Species Compartment (%s)" + ." is not compatible with inferred Species Compartment (%s)", + $sg->Compartment->Name, $inferred_comp->Name; + return ( undef, $err ); + } + } + + # if no compartment was inferred, then use explicit compartment (if any) + if ( defined $sg->Compartment and !( defined $inferred_comp ) ) + { + $inferred_comp = $sg->Compartment; + } + + # return inferred compartment + return ( $inferred_comp, $err ); +} + + + +### +### +### + + + +sub verifyTopology +# $valid = $sg->verifyTopology( $strict ) +# +# Verifies the topology of a species graph w.r.t. bonds and compartments. +{ + my $sg = shift @_; + my $strict = @_ ? shift @_ : 0; + + # gather pairs of bonded components + my %bonds = (); + foreach my $mol ( @{$sg->Molecules} ) + { + foreach my $component ( @{$mol->Components} ) + { + foreach my $edge_idx ( @{$component->Edges} ) + { push @{ $bonds{$edge_idx} }, $mol; } + } + } + + # check that bound components belong to molecules in same or adjacent compartments + foreach my $bond ( values %bonds ) + { + # fail if there's fewer or greater than 2 components in this bond + return 0 if (@$bond != 2); + + my $comp0 = $bond->[0]->Compartment; + my $comp1 = $bond->[1]->Compartment; + if (defined $comp0 and defined $comp1) + { # Both compartments are defined, check that compartments are the same or adjacent + return 0 unless ( $comp0==$comp1 or $comp0->adjacent($comp1) ); + } + else + { return 0 if ($strict); } + } + return 1; +} + + +### +### +### + + + +# bool = interactingSet ( $sg1, $sg2, .. ) +# +# determine if list of species graphs forms an interacting Set. Return 1 if +# yes, and 0 otherwise. +# +# NOTE: if all species have undefined compartment, then Return 1. But return 0 +# if only some of the species have undefined compartment. This lets us run +# compartmentBNG in a "sloppy" mode where compartments may or may not be defined. +sub interactingSet +{ + my @sgs = @_; + + my $volume = undef; # volume compartment + my $surface = undef; # surface compartment + + # find surface and volume compartments + my $missing = 0; # track species without compartment + foreach my $sg (@sgs) + { + my $comp = $sg->Compartment; + unless ( defined $comp ) + { # species has undefined compartment + $missing++; + next; + } + + if ( $comp->SpatialDimensions == 2 ) + { # this compartment is a surface + if ( defined $surface ) + { # Surface found previously. This surface should be the same. + return 0 unless ( $surface == $comp ); + } + else + { # No surface found previously. + $surface = $comp; + } + } + elsif ( $comp->SpatialDimensions == 3 ) + { # this compartment is a volume + if ( defined $volume ) + { # Volume found previously. This volume should be the same. + return 0 unless ( $volume == $comp ); + } + else + { # No volume found previously. + $volume = $comp; + } + } + } + + if ( defined $surface and defined $volume ) + { # surface and volume must be adjacent + return 0 unless ( $surface->adjacent($volume) ); + } + + if ( $missing and ($missing < @sgs) ) + { # mixture of reactants with and without compartment + return 0; + } + + # species are an interacting set! + return 1; +} + + + + +# @compartment_connected = $sg->find_compartment_connected( $i_mol ) +# +# find the set of molecules in $sg that are connected to the molecule $i_mol by +# a path contained in the same compartment as $i_mol. Returns a list of +# indexes corresponding to the molecules in the set. +sub find_compartment_connected +{ + my ($sg, $i_mol) = @_; + + # get compartment of reference molecule + my $comp = $sg->Molecules->[$i_mol]->Compartment; + return () unless ( defined $comp ); + + # build a hash that maps each molecule in compartment to the set + # of adjacent vertices (also in the compartment) + my $adjacency_hash = {}; + foreach my $edge ( @{ $sg->Edges } ) { + my ( $mol1, $mol2 ) = ( $edge =~ /^(\d+)\.\d+\s+(\d+)\.\d+/ ); + if ( $sg->Molecules->[$mol1]->Compartment == $comp + and $sg->Molecules->[$mol2]->Compartment == $comp ) + { + push @{ $adjacency_hash->{$mol1} }, $mol2; + push @{ $adjacency_hash->{$mol2} }, $mol1; + } + } + + # initialize hash map for collection of molecules in the compartment connected component + my $compartment_connected = {}; + + # find the compartment connected component using a depth first search (recursive) + &depth_first_search( $i_mol, $adjacency_hash, $compartment_connected ); + return ( keys %$compartment_connected ); + + + sub depth_first_search + # recursive method to find connected component of graph + # vertex: index of the starting vertex. + # adjacency: reference to hash that maps vertices to the set of adjacent vertices. + # connected_component: reference to a hash whose keys are vertices in the connected component. + { + my ( $vertex, $adjacency, $connected_component ) = @_; + + # do nothing if vertex was already found + return if ( exists $connected_component->{$vertex} ); + + # vertex is in connected component + $connected_component->{$vertex} = 1; + + # search edges at this vertex + foreach my $adjacent_vertex ( @{ $adjacency->{$vertex} } ) { + &depth_first_search( $adjacent_vertex, $adjacency, + $connected_component ); + } + } +} + + + + +### +### +### + + + +# Copy a list of graphs and merge into one supergraph. +# SpeciesGraph labels, IDs, and attributes are ignored. +# But Labels for molecules and components are preserved. +# +# Copy merge also builds an offsets array, indicating the +# first molecule associated with the ith connected component +sub copymerge +{ + # get list of species to copy/merge + my @sgs = @_; + + # build offsets array: + # offset[i] = index of first molecule of reactant i in the aggregate graph + my $offsets = [ (0) x @sgs ]; + + # create new speciesgraph to hold copy + my $sg_copy = SpeciesGraph->new(); + + # create array to hold copied molecules + my $mol_copy = []; + $sg_copy->Molecules($mol_copy); + + # loop over subgraphs and copy + my $allow_dangling = FALSE; + my $offset = 0; + for ( my $i_sg = 0; $i_sg < @sgs; ++$i_sg ) + { + my $sg = $sgs[$i_sg]; + + # get offsets + $offsets->[$i_sg] = $offset; + $offset += @{$sg->Molecules}; + + # if we find a non-species graph, then allow dangling! + unless ( defined $sg->Species and ref $sg->Species eq 'SPECIES' ) + { $allow_dangling = TRUE; } + + # copy molecules + foreach my $mol ( @{$sg->Molecules} ) + { + # This form of Molecule->copy adds a prefix to the edges to avoid + # overlap of edge names between different SpeciesGraphs + push @$mol_copy, $mol->copy( 1, "${i_sg}_" ); + } + } # END loop over SpeciesGraphs + + + # update graph edges + my $err = $sg_copy->updateEdges( $allow_dangling ); + if ( $err ) { print "SpeciesGraph::copymerge(): updateEdges failed with error:\n $err\n"; } + + # return copy + return ($sg_copy, $offsets); +} + + + +### +### +### + + + +# Make an exact copy of a SpeciesGraph, including all labels, IDs, etc +# NOTE: associated Species object, if exists, will not be copied (but we'll preserve the reference) +sub copy +{ + # get speciesGraph to copy + my $sg = shift; + # copy labels? + my $copy_labels = @_ ? shift @_ : TRUE; + # should we generate a label if we're not copying one? + my $get_label = @_ ? shift @_ : TRUE; + + # create new speciesgraph to hold copy + my $sg_copy = SpeciesGraph->new(); + + # copy scalar members + $sg_copy->Name( $sg->Name ); + $sg_copy->Compartment( $sg->Compartment ) if (defined $sg->Compartment); + $sg_copy->Quantifier( $sg->Quantifier ); + $sg_copy->MatchOnce( $sg->MatchOnce ); + $sg_copy->Fixed( $sg->Fixed ); + $sg_copy->Automorphisms( $sg->Automorphisms ); + + # copy molecules + if ( @{$sg->Molecules} ) + { + $sg_copy->Molecules( [map {$_->copy($copy_labels)} @{$sg->Molecules}] ); + } + + if ($copy_labels) + { + # copy labels, IDs, etc.. + $sg_copy->Label( $sg->Label ); + $sg_copy->StringID( $sg->StringID ); + $sg_copy->StringExact( $sg->StringExact ); + $sg_copy->IsCanonical( $sg->IsCanonical ); + + # copy edges + foreach my $edge ( @{$sg->Edges} ) + { + if ( ref $edge eq 'ARRAY' ) + { push @{$sg_copy->Edges}, [@$edge]; } + else + { push @{$sg_copy->Edges}, $edge; } + } + # copy adjacency + while ( my ($key,$val) = each %{$sg->Adjacency} ) + { + if ( ref $val eq 'HASH' ) + { %{ $sg_copy->Adjacency->{$key} } = %{$val}; } + else + { $sg_copy->Adjacency->{$key} = $val; } + } + } + else + { + if ($get_label) + { + # generate label and, as side-effect, build Edges and Adjacencies + my $err = $sg_copy->sortLabel( ALLOW_DANGLING_BONDS, TRIM_DANGLING_BONDS ); + if ($err) { print "SpeciesGraph::copy(): sortLabel failed with error:\n $err\n"; } + } + else + { + # Build Edges and Adjacencies, but don't get label + my $err = $sg_copy->updateEdges( ALLOW_DANGLING_BONDS, TRIM_DANGLING_BONDS ); + if ($err) { print "SpeciesGraph::copy(): updateEdges failed with error:\n $err\n"; } + } + } + + if (defined $sg->Species) + { # pass the Species reference to the copy (but don't copy the Species!) + $sg_copy->Species( $sg->Species ); + } + + + # return copy + return $sg_copy; +} + + + +### +### +### + + +# call this method to link Compartments to a new CompartmentList +sub relinkCompartments +{ + my $sg = shift; + my $clist = shift; + + if ( defined $sg->Compartment ) + { + my $new_comp = $clist->lookup( $sg->Compartment->Name ); + $sg->Compartment( $new_comp ); + } + + foreach my $mol ( @{$sg->Molecules} ) + { + $mol->relinkCompartments( $clist ); + } + + return $sg; +} + + + +### +### +### + + + +# gather all labels associated with this Species +sub gatherLabels +{ + my $sg = shift @_; + my $label_map = shift @_; + my $i_sg = (@_) ? shift : 0; + + $label_map->{$sg->Label} = $i_sg if (defined $sg->Label); + for ( my $i_mol = 0; $i_mol < @{$sg->Molecules}; ++$i_mol ) + { + my $mol = $sg->Molecules->[$i_mol]; + $label_map->{$mol->Label} = "$i_sg.$i_mol" if (defined $mol->Label); + + for ( my $i_comp = 0; $i_comp < @{$mol->Components}; ++$i_comp ) + { + my $comp = $mol->Components->[$i_comp]; + $label_map->{$comp->Label} = "$i_sg.$i_mol.$i_comp" if (defined $comp->Label); + } + } +} + + +### +### +### + + +sub isPopulationType +{ + my $sg = shift @_; + my $mtlist = shift @_; + + my $mt = $mtlist->MolTypes->{$sg->Molecules->[0]->Name}; + return (defined $mt->PopulationType) ? $mt->PopulationType : 0; +} + + + +### +### +### + + + +# assign unique labels to molecules and components of this species +sub assignLabels +{ + my $sg = shift @_; + my $start_index = shift @_; + my $new_labels = shift @_; + my $used_labels = shift @_; + + my $base = 'T'; + my $i_label = $start_index; + foreach my $mol ( @{$sg->Molecules} ) + { + unless ( defined $mol->Label ) + { + while ( exists $used_labels->{"$base$i_label"} ) + { ++$i_label; } + $mol->Label( "$base$i_label" ); + $new_labels->{"$base$i_label"} = 1; + ++$i_label; + } + foreach my $comp ( @{$mol->Components} ) + { + unless ( defined $comp->Label ) + { + while ( exists $used_labels->{"$base$i_label"} ) + { ++$i_label; } + $comp->Label( "$base$i_label" ); + $new_labels->{"$base$i_label"} = 1; + ++$i_label; + } + } + } + return $i_label; +} + + + +### +### +### + + + +# search for and remove specific labels +sub removeLabels +{ + my $sg = shift @_; + my $delete_labels = shift @_; + + foreach my $mol ( @{$sg->Molecules} ) + { + if ( defined $mol->Label ) + { + if ( exists $delete_labels->{$mol->Label} ) + { $mol->Label(undef); } + } + foreach my $comp ( @{$mol->Components} ) + { + if ( defined $comp->Label ) + { + if ( exists $delete_labels->{$comp->Label} ) + { $comp->Label(undef); } + } + } + } +} + + + +### +### +### + + +# remove labels that are not required to enforce the correct mapping +# a set of 'reactant' species graphs to 'product' species graphs. +sub removeRedundantLabels +{ + my ($sgs1, $sgs2, $temp_labels) = @_; + + # autolabel molecules + my $autolabels1 = autolabel_molecules($sgs1, $temp_labels); + my $autolabels2 = autolabel_molecules($sgs2, $temp_labels); + + # balance autolabels + foreach my $key ( keys %$autolabels1) + { + unless ( exists $autolabels2->{$key} ) + { $autolabels2->{$key} = []; } + } + foreach my $key ( keys %$autolabels2) + { + unless ( exists $autolabels1->{$key} ) + { $autolabels1->{$key} = []; } + } + + # remove temporary molecule labels that are not required for the correspondence mapping + foreach my $key ( keys %$autolabels1 ) + { + my @set1 = @{$autolabels1->{$key}}; + my @set2 = @{$autolabels2->{$key}}; + + while ( @set1 ) + { # get molecule 1 + my ($ip1,$im1) = split (/\./, shift @set1); + my $mol1 = $sgs1->[$ip1]->Molecules->[$im1]; + + my $found_match = 0; # true if we found a map for obj1 + my $ambiguous = 0; # true if the mapping may be ambiguous + # look for the first object in set2 that matches + my $idx2 = 0; + while ( $idx2 < @set2 ) + { # get molecule 2 + my ($ip2,$im2) = split (/\./, $set2[$idx2]); + my $mol2 = $sgs2->[$ip2]->Molecules->[$im2]; + + if ( defined $mol1->Label and defined $mol2->Label ) + { + if ( $mol1->Label eq $mol2->Label ) + { + if ( not $ambiguous and exists $temp_labels->{$mol1->Label} ) + { # labels are the same and temporary, so we can remove them! + $mol1->Label(undef); $mol2->Label(undef); + } + remove_redundant_component_labels( $mol1, $mol2, $temp_labels ); + splice @set2, $idx2, 1; + $found_match = 1; + } + else + { # labels are different. keep looking for a match + if ( exists $temp_labels->{$mol1->Label} and exists $temp_labels->{$mol2->Label} ) + { # things could get ambiguous since neither label is non-temporary! + $ambiguous = 1; + } + ++$idx2; + } + } + elsif ( not defined $mol1->Label and not defined $mol2->Label ) + { # neither object is labeled. this is a good match + remove_redundant_component_labels( $mol1, $mol2, $temp_labels ); + splice @set2, $idx2, 1; + $found_match = 1; + } + elsif ( defined $mol1->Label ) + { # one label defined, the other not. keep looking for a match + $ambiguous = 1 if ( exists $temp_labels->{$mol1->Label} ); + ++$idx2; + } + elsif ( defined $mol2->Label ) + { # one label defined, the other not. keep looking for a match + $ambiguous = 1 if ( exists $temp_labels->{$mol2->Label} ); + ++$idx2; + } + + last if ($found_match); + } + + unless ($found_match) + { # can't find any good matches for mol1 + $mol1->Label(undef) if ( not $ambiguous and defined $mol1->Label and exists $temp_labels->{$mol1->Label} ); + foreach my $comp ( @{$mol1->Components} ) + { # remove temporary component labels + $comp->Label(undef) if ( defined $comp->Label and exists $temp_labels->{$comp->Label} ); + } + } + } + + # handle product molecules without a match on the reactant side + while (@set2) + { # get molecule 2 + my ($ip2,$im2) = split (/\./, shift @set2); + my $mol2 = $sgs2->[$ip2]->Molecules->[$im2]; + + if ( defined $mol2->Label and exists $temp_labels->{$mol2->Label}) + { # remove temporary label + $mol2->Label(undef); + } + foreach my $comp ( @{$mol2->Components} ) + { # remove temporary component labels + $comp->Label(undef) if ( defined $comp->Label and exists $temp_labels->{$comp->Label} ); + } + } + } + + return; + + + # build autolabels for molecules belonging to species graphs in an array + sub autolabel_molecules + { + my ($sgs, $temp_labels) = @_; + # build auto-labels for reactant molecules + my $autolabels = {}; + for ( my $ip = 0; $ip < @$sgs; ++$ip ) + { + my $patt = $sgs->[$ip]; + for ( my $im = 0 ; $im < @{$patt->Molecules} ; ++$im ) + { + my $mol = $patt->Molecules->[$im]; + my @comps = (); + foreach my $comp ( @{$mol->Components} ) + { + if ( defined $comp->Label and (not exists $temp_labels->{$comp->Label}) ) + { push @comps, "%" . $comp->Label; } + else + { push @comps, $comp->Name; } + } + my $mlabel = ((defined $mol->Label) and (not exists $temp_labels->{$mol->Label})) ? + ("%" . $mol->Label) : $mol->Name; + # add component names so we can distinguish molecules of the same type w/ different listed components. + $mlabel .= '_' . join( '_', sort @comps ) if (@comps); + $autolabels->{$mlabel} = [] unless (exists $autolabels->{$mlabel}); + push @{$autolabels->{$mlabel}}, "$ip.$im"; + } + } + return $autolabels; + } + + # removes redundant component labels + sub remove_redundant_component_labels + { + my ($mol1, $mol2, $temp_labels) = @_; + + my $autolabels1 = autolabel_components($mol1, $temp_labels); + my $autolabels2 = autolabel_components($mol2, $temp_labels); + + # balance autolabels + foreach my $key ( keys %$autolabels1) + { + unless ( exists $autolabels2->{$key} ) + { $autolabels2->{$key} = []; } + } + foreach my $key ( keys %$autolabels2) + { + unless ( exists $autolabels1->{$key} ) + { $autolabels1->{$key} = []; } + } + + # remove temporary molecule labels that are not required for the correspondence mapping + foreach my $key ( keys %$autolabels1 ) + { + my @set1 = @{$autolabels1->{$key}}; + my @set2 = @{$autolabels2->{$key}}; + + while ( @set1 ) + { # get component 1 + my $comp1 = $mol1->Components->[ shift @set1 ]; + + my $found_match = 0; # true if we found a map for obj1 + my $ambiguous = 0; # true if the mapping may be ambiguous + # look for the first object in set2 that matches + my $idx2 = 0; + while ( $idx2 < @set2 ) + { # get component 2 + my $ic2 = $set2[$idx2]; + my $comp2 = $mol2->Components->[$ic2]; + + if ( defined $comp1->Label and defined $comp2->Label ) + { + if ( $comp1->Label eq $comp2->Label ) + { + if ( not $ambiguous and exists $temp_labels->{$comp1->Label} ) + { # labels are the same and temporary, so we can remove them! + $comp1->Label(undef); $comp2->Label(undef); + } + splice @set2, $idx2, 1; + $found_match = 1; + } + else + { # labels are different. keep looking for a match + if ( exists $temp_labels->{$comp1->Label} and exists $temp_labels->{$comp2->Label} ) + { # things could get ambiguous since neither label is non-temporary! + $ambiguous = 1; + } + ++$idx2; + } + } + elsif ( not defined $comp1->Label and not defined $comp2->Label ) + { # neither object is labeled. this is a good match + splice @set2, $idx2, 1; + $found_match = 1; + } + elsif ( defined $comp1->Label ) + { # one label defined, the other not. keep looking for a match + $ambiguous = 1 if ( exists $temp_labels->{$comp1->Label} ); + ++$idx2; + } + elsif ( defined $comp2->Label ) + { # one label defined, the other not. keep looking for a match + $ambiguous = 1 if ( exists $temp_labels->{$comp2->Label} ); + ++$idx2; + } + # did we find a match? + last if ($found_match); + } + + unless ($found_match) + { # can't find any good matches for comp1 + $comp1->Label(undef) if ( not $ambiguous and defined $comp1->Label and exists $temp_labels->{$comp1->Label} ); + } + } + + # handle product molecules without a match on the reactant side + while (@set2) + { # get component 2 + my $ic = shift @set2; + my $comp = $mol2->Components->[$ic]; + if ( defined $comp->Label and exists $temp_labels->{$comp->Label}) + { # remove temporary label + $comp->Label(undef); + } + } + } + } + + # build autolabels for components belonging to a molecule + sub autolabel_components + { + my ($mol, $temp_labels) = @_; + my $autolabels = {}; + for ( my $ic = 0 ; $ic < @{$mol->Components} ; ++$ic ) + { + my $comp = $mol->Components->[$ic]; + my $clabel = ((defined $comp->Label) and (not exists $temp_labels->{$comp->Label})) ? + ("%" . $comp->Label) : $comp->Name; + $autolabels->{$clabel} = [] unless (exists $autolabels->{$clabel}); + push @{$autolabels->{$clabel}}, "$ic"; + } + return $autolabels; + } +} + + +### +### +### + + + + + +sub copySubgraph +# given a speciesGraph $sg with n-connected components, an array @$subgraph +# that maps the ith molecule to the jth graph component, and a +# component index $nsub: Creates a copy of component $nsub and returns +# the corresponding species graph. +# +# NOTE: it is assumed the components have no dangling-edges!! If updateEdges +# fails a warning is printed to the default output. +{ + my ($sg, $subgraph, $nsub) = @_; + + # holds error value + my $err; + + # Create SG to hold subgraph copy + my $sg_copy = SpeciesGraph->new(); + + # copy molecules in the subgraph + my $mol_copy = []; + $sg_copy->Molecules( $mol_copy ); + foreach my $imol ( 0 .. $#{$sg->Molecules} ) + { + next unless ( $$subgraph[$imol] == $nsub ); + push @$mol_copy, $sg->Molecules->[$imol]->copy(); + } + + # update graph edges + $err = $sg_copy->updateEdges( !ALLOW_DANGLING_BONDS ); + if ( $err ) { print "WARNING: $err.\n"; } + + return $sg_copy; +} + + + + + +### +### +### + + + +# returns the number of molecules with name $mname +# in species graph $sg. +sub stoich +{ + my $sg = shift @_; + my $mname = shift @_; + my $count = 0; + + foreach my $mol ( @{ $sg->Molecules } ) + { + next if ( $mname cmp $mol->Name ); + ++$count; + } + return ($count); +} + + + + + +### +### +### + + + +sub updateEdges +# this method matches speciesGraph edges by labels, then sorts them, numbers them, +# and stores the list at @{$sg->Edges}. An adjacency hash is also created +# and stored at @{$sg->Adjacency}. Returns undefined value if edges are ok. Returns +# error message otherwise. +# +# Notes: edge array format = "m1.c1 m2.c2" +# adjacency hash keys = {m1.c1}{m2.c2}, except for dangling edge keys = {m1.c1} +# Molecules and Components should be pre-sorted before calling this routine. +# +# Q: why are edges sorted? For quasi-canonical labeling? + +{ + my $sg = shift @_; + # should updateEdges allow dangling edges? + my $allow_dangling = @_ ? shift @_ : FALSE; + # should updateEdges trim dangling edges? + my $trim_dangling = @_ ? shift @_ : FALSE; + + # holds error value for return + my $err = undef; + + # Loop through molecules and components and create map + # from edge labels to a list of molecule and component pointers: + # i.e. %labeled_edges: elabel -> [m1, c1, m2, c2 ...] + my %labeled_edges = (); + my $i_mol = 0; + foreach my $mol ( @{$sg->Molecules} ) + { + # Loop over components + my $i_comp = 0; + foreach my $comp ( @{$mol->Components} ) + { + my @wildcards = (); + # loop over edge labels at this component + foreach my $elabel ( @{$comp->Edges} ) + { + if ( $elabel =~ /^[+?]$/ ) + { # keep wildcard to put on component edge list + push @wildcards, $elabel; + } + else + { # handle labeled edge + push @{$labeled_edges{$elabel}}, [$i_mol, $i_comp]; + } + } + + # clear out edges! and restore wildcards, if any. + $comp->Edges( [@wildcards] ); + ++$i_comp; + } + ++$i_mol; + } + + + # clear sg edges array + my $edges = []; + $sg->Edges($edges); + + # clear adjacency hash + my $adjacency = {}; + $sg->Adjacency($adjacency); + + # sort edges and reindex from 0 + my $iedge = 0; + my ($p1, $m1, $c1, $p2, $m2, $c2); + foreach my $edge ( sort edge_sort values %labeled_edges ) + { + if ( @$edge == 2 ) + { + # get molecule and component indices + ($m1, $c1) = @{$edge->[0]}; + ($m2, $c2) = @{$edge->[1]}; + # create pointer to bond end2 + $p1 = "$m1.$c1"; + $p2 = "$m2.$c2"; + # update adjacency hash + $adjacency->{$p1}{$p2} = $iedge; + $adjacency->{$p2}{$p1} = $iedge; + # add edge label to components + push @{ $sg->Molecules->[$m1]->Components->[$c1]->Edges }, $iedge; + push @{ $sg->Molecules->[$m2]->Components->[$c2]->Edges }, $iedge; + # add edge definition to edge array + push @$edges, "$p1 $p2"; + ++$iedge; + } + elsif ( @$edge==1 and $allow_dangling ) + { + if ($trim_dangling) + { # trim dangling edge + # don't increment $iedge counter + } + else + { # keep dangling edges, but convert to "+" wildcard + # get molecule and component indices + ($m1, $c1) = @{$edge->[0]}; + push @{$sg->Molecules->[$m1]->Components->[$c1]->Edges}, "+"; + } + } + elsif ( @$edge==1 and !$allow_dangling ) + { $err = "SpeciesGraph::updateEdges(): dangling edge not allowed in species graph!"; } + elsif ( @$edge > 2 ) + { $err = "SpeciesGraph::updateEdges(): edge binds more than 2 components!"; } + else + { $err = "SpeciesGraph::updateEdges(): unknown error!"; } + } + + return $err; +} + + + +### +### +### + + + +sub toString +{ + # get this species graph + my $sg = shift @_; + # get arguments + my $print_edges = @_ ? shift @_ : TRUE; # if true, egde labels are printed + my $print_attributes = @_ ? shift @_ : TRUE; # if true, species attributes are printed (don't use this for Canonical labeling!!) + + # initialize string + my $string = ''; + + # header + # NOTE: printing name messes up use of StringExact for hashing species + if ($print_attributes) + { + if ($sg->Name) + { $string .= $sg->Name; } + + if ($sg->Label) + { $string .= '%' . $sg->Label; } + } + + if ( $sg->Compartment ) + { $string .= '@' . $sg->Compartment->Name; } + + if ($string) + { $string .= "::"; } + + # attributes + if ($print_attributes) + { + # gather attributes + my @attr = (); + if ( $sg->MatchOnce ) + { push @attr, "MatchOnce"; } + + # put additional attributes here! + + # write attributes to string + if (@attr) + { $string .= '{' . join( ',', @attr ) . '}'; } + + # Handle "Fixed" by prepending '$' + if ( $sg->Fixed ) + { $string .= '$'; } + } + + # write the molecules + my $imol = 0; + foreach my $mol ( @{$sg->Molecules} ) + { + if ($imol > 0) { $string .= '.'; } + $string .= $mol->toString( $print_edges, $print_attributes, $sg->Compartment ); + ++$imol; + } + + + if ($print_attributes) + { # write quantifier (if any + if ( $sg->Quantifier ) + { $string .= $sg->Quantifier; } + } + + return $string; +} + + + + +### +### +### + + + +sub toStringSSC { + my $sg = shift @_; + my $suppress_edge_names = (@_) ? shift @_ : 0; + + my $string = ''; + my $imol = 0; + + # attributes + if ( $sg->MatchOnce ) + { + print STDOUT"\n WARNING: SSC does not implement MatchOnce. Though this rule has been translated, "; + print STDOUT"\n Please remove any usage of MatchOnce, as otherwise SSC will not compile the rule. "; + print STDOUT"\n See .rxn file for more details. "; + } + + my $checkSameComp; + foreach my $mol ( @{$sg->Molecules} ) + { + if ($imol) { $string .= ''; } + ( my $tempstring, $checkSameComp ) = $mol->toStringSSC(); + $string .= $tempstring; + ++$imol; + } + unless ( $checkSameComp == 0 ) { return ($string, $checkSameComp); } + return ( $string, 0 ); +} + + + +### +### +### + + + +# this toString is just used in corresponding seed species block. +# As in SSC one only specifies molecules, molecules if they hava a defined states +# Or molecules with bonds. +sub toStringSSCMol +{ + my $sg = shift @_; + my $print_edges = (@_) ? shift @_ : TRUE; + + my $string = ''; + my $imol = 0; + foreach my $mol ( @{$sg->Molecules} ) + { + if ($imol) { $string .= ''; } + $string .= $mol->Name; + $string .= $mol->toStringSSCMol( $print_edges ); #Calls toStringSSCMol of Molecule.pm + + ++$imol; + } + return $string; +} + + + +### +### +### + + + +# NOTE: Doesn't return enclosing contained because it is assumed that this is called from specific +# class containing a SpeciesGraph, e.g. Species, or Reactants or Products in RxnRule. + +sub toXML +{ + my $sg = shift @_; + my $indent = shift @_; + my $type = shift @_; + my $id = shift @_; + my $attributes = shift @_; + + my $string = $indent . "<$type"; + + # Attributes + # id + $string .= " id=\"" . $id . "\""; + + # other attributes + unless ( $attributes eq '' ) { $string .= ' ' . $attributes; } + + # Label + if ( $sg->Label ) + { + $string .= " label=\"" . $sg->Label . "\""; + } + + # Compartment + if ( $sg->Compartment ) + { + $string .= " compartment=\"" . $sg->Compartment->Name . "\""; + } + + # add support for MatchOnce keyword + if ( $sg->MatchOnce ) + { + $string .= " matchOnce=\"1\""; + } + + # add support for Fixed + if ( $sg->Fixed ) + { + $string .= " Fixed=\"1\""; + } + + + # add support for Automorphism count (TODO: disabled for now) + #if ( defined $sg->Automorphisms ) + #{ + # $string .= " automorphisms=\"" . $sg->Automorphisms . "\""; + #} + + # add quantifiers + if ( $sg->Quantifier ) + { + my ( $relation, $quantity ) = ( $sg->Quantifier =~ /(=|==|<=|>=|<|>)(\d+)/ ); + $string .= ' relation="' . $relation . '" quantity="' . $quantity . '"'; + } + + # Objects contained + my $indent2 = ' ' . $indent; + my $ostring = ''; + + # Molecules + if ( @{$sg->Molecules} ) + { + $ostring .= $indent2 . "\n"; + my $index = 1; + foreach my $mol ( @{$sg->Molecules} ) + { + $ostring .= $mol->toXML( " " . $indent2, $id, $index ); + ++$index; + } + $ostring .= $indent2 . "\n"; + } + + # Bonds + if ( @{$sg->Edges} ) + { + my $bstring = ''; + my $index = 1; + my $indent3 = ' ' . $indent2; + foreach my $edge ( @{$sg->Edges} ) + { + my ($p1, $p2) = split ' ', $edge; + next unless (defined $p2); # Only print full bonds; half-bonds handled by BindingState variable in Components + my $bid = sprintf "${id}_B%d", $index; + $bstring .= $indent3 . "p_to_label( $p1, $id ) . "\""; + $bstring .= " site2=\"" . $sg->p_to_label( $p2, $id ) . "\""; + $bstring .= "/>\n"; + ++$index; + } + if ($bstring) + { + $ostring .= $indent2 . "\n" + . $bstring + . $indent2 . "\n"; + } + } + + # Termination + if ($ostring) + { + $string .= ">\n"; # terminate tag opening + $string .= $ostring; + $string .= $indent . "\n"; + } + else + { + $string .= "/>\n"; # short tag termination + } + + return $string; +} + + + + +### +### +### + + + +sub addEdge +{ + my $sg = shift @_; + my $ename = shift @_; + + foreach my $pmc (@_) + { + my ( $im, $ic ) = split( '\.', $pmc ); + push @{ $sg->Molecules->[$im]->Components->[$ic]->Edges }, $ename; + } + + return $sg; +} + + + + +### +### +### + + + +sub deleteEdge +{ + my ($sg, $p1, $p2) = @_; + + return unless exists $sg->Adjacency->{$p1}{$p2}; + my $ename = $sg->Adjacency->{$p1}{$p2}; + + my $ndrop = 0; + foreach my $p ( $p1, $p2 ) + { + my ($im, $ic) = split '\.', $p; + my $cedges = $sg->Molecules->[$im]->Components->[$ic]->Edges; + foreach my $ie (0 .. $#$cedges) + { + if ( $cedges->[$ie] eq $ename ) + { + splice @$cedges, $ie, 1; + ++$ndrop; + last; + } + } + } + + unless ( $ndrop == 2 ) + { + exit_error("deleteEdge acted $ndrop times instead of the correct 2"); + } + + return $sg; +} + + + +### +### +### + + + +# NOTE: the original findConnected was removed +# and replaces with findConnected2. --Justin, 25mar2011 + +# Modified version that returns n_subgraphs +# and single array containing index of subgraph +# to which molecule with each index corresponds +sub findConnected +{ + my $sg = shift @_; + + my @subgraph = (0) x @{$sg->Molecules}; + my $n_subgraph = 0; + while (1) + { + # Find first molecule that hasn't been included in a subgraph + my $imol_start = -1; + foreach my $imol ( 0 .. $#subgraph ) + { + if ( $subgraph[$imol] == 0 ) + { + $imol_start = $imol; + last; + } + } + last if ( $imol_start < 0 ); + ++$n_subgraph; + + # Start search from first unreached molecule + $subgraph[$imol_start] = $n_subgraph; + my @mol_new = ($imol_start); + while (@mol_new) + { + my @mol_next = (); + + # Loop over molecules in mol_new + foreach my $imol (@mol_new) + { + my $mol = $sg->Molecules->[$imol]; + + # Loop over components in molecule + for ( my $icomp=0; $icomp < @{$mol->Components}; ++$icomp ) + { + my $p = "$imol.$icomp"; + + # Loop over edges from component + foreach my $q ( keys %{$sg->Adjacency->{$p}} ) + { + my ($im, $ic) = split '\.', $q; + if ( $subgraph[$im] == 0 ) + { + $subgraph[$im] = $n_subgraph; + push @mol_next, $im; + } + } + } + } + @mol_new = @mol_next; + } + } + return ($n_subgraph, [@subgraph]); +} + + + +### +### +### + + + +# check the graph is connected! +sub isConnected +{ + my $sg = shift; + + # find the connected component + my $connected_component = {}; + $sg->depthFirstMoleculeSearch( 0, $connected_component ); + + for ( my $imol = 0; $imol < @{$sg->Molecules}; ++$imol ) + { + return 0 unless ( exists $connected_component->{$imol} ); + } + + return 1; +} + + +### +### +### + + +# Split graph into connected components. +# Pass an optional array reference to forces molecule i into component map[i]. +# (Returns an error if forced mapping introduces a complex). +# NOTE: this method does create canonical labels. +sub splitConnectedComponents +{ + my $sg = shift @_; + # force a subset of molecules to map to specific patterns + my $map_imol_to_ipatt = (@_) ? shift @_ : undef; + + # Do some error checking + my $n_patt; + if ( defined $map_imol_to_ipatt ) + { + unless ( @$map_imol_to_ipatt == @{$sg->Molecules} ) + { # error if map size isn't equal to number of molecules + return "SpeciesGraph->splitConnectedComponents: ERROR! map size is not equal to number of molecules", []; + } + my $max_ipatt = -1; + foreach my $ipatt ( @$map_imol_to_ipatt ) + { + next unless (defined $ipatt); + if ($ipatt > $max_ipatt) { $max_ipatt = $ipatt; } + } + $n_patt = ($max_ipatt == -1) ? 0 : $max_ipatt + 1; + } + else + { # no map specified, create an undefined map + $map_imol_to_ipatt = [(undef) x @{$sg->Molecules}]; + $n_patt = 0; + } + + # initialize vector of species graphs (speed optimization) + my $sgs = [ (undef) x $n_patt ]; + + + # Find all connected components: + # Loop over molecules and do a breadth first search for connected molecules + my $visited = {}; + for ( my $imol = 0; $imol < @{$sg->Molecules}; ++$imol ) + { + # skip molecule if already visited + next if ( exists $visited->{$imol} ); + + # find the connected component + my $connected_component = []; + $sg->breadthFirstMoleculeSearch( $imol, $connected_component, $visited ); + + # loop over connected component and see if any of them have + # a pre-assigned pattern index + my $ipatt = undef; + foreach my $imol2 ( @$connected_component ) + { + if ( defined $ipatt and defined $map_imol_to_ipatt->[$imol2] ) + { # make sure there's no conflict + if ( $ipatt != $map_imol_to_ipatt->[$imol2] ) + { + return "SpeciesGraph->splitConnectedComponents: ERROR!! Connected molecules mapped to different patterns ", []; + } + } + elsif ( defined $map_imol_to_ipatt->[$imol2] ) + { + $ipatt = $map_imol_to_ipatt->[$imol2]; + } + } + + # if ipatt isn't defined, get the next index available + unless ( defined $ipatt ) + { + $ipatt = $n_patt; + ++$n_patt; + } + + # create speciesGraph, if not already created + unless ( defined $sgs->[$ipatt] ) { $sgs->[$ipatt] = SpeciesGraph::new(); } + + # add molecules to the SpeciesGraph + foreach my $imol2 ( sort {$a<=>$b} @$connected_component ) + { + # map imol to ipatt + $map_imol_to_ipatt->[$imol2] = $ipatt; + # add imol to species graph + push @{$sgs->[$ipatt]->Molecules}, $sg->Molecules->[$imol2]; + } + # Don't finalize SpeciesGraph! We might add more molecules later! + } + + # tell original SpeciesGraph to forget about its molecules + # (just to make sure no one tampers with them) + @{$sg->Molecules} = (); + + # make sure all the products are defined + # then build adjacency hash and edge array + my $ipatt = 0; + foreach my $sg2 ( @$sgs ) + { + unless (defined $sg2) + { + return "SpeciesGraph->splitConnectedComponents: ERROR!! No molecules corresponding to SpeciesGraph $ipatt", []; + } + + # Put SpeciesGraph in canonical order + my $err = $sg2->updateEdges(); + if ($err) + { + return "SpeciesGraph->splitConnectedComponents: ERROR!! some problem in updateEdges:\n" . $sg2->toString() . "\n", []; + } + ++$ipatt; + } + + # return + return undef, $sgs; +} + + + +### +### +### + + + +# search through a complex for molecules that satify a condition +sub breadthFirstMoleculeSearch +{ + my $sg = shift; # this SpeciesGraph + my $root_mol = shift; # index of molecule we're starting at + my $found = (@_) ? shift : []; # array of molecules found that satisfy our condition + my $visited = (@_) ? shift : {}; # hashmap of molecules that we've visited + # by default, collect every molecule we encounter + my $condition = (@_) ? shift : sub { return 1; }; + + # initialize a molecule queue + my @mol_queue = ($root_mol); + + # process until until empty + while ( @mol_queue ) + { + # get next molecule on the queue + my $imol = shift @mol_queue; + # skip molecule if already visited + next if ( exists $visited->{$imol} ); + # remember that we visited this molecule + $visited->{$imol} = 1; + + # does this molecule satisfy the condition? + push @$found, $imol if ($condition->($imol)); + + # search through components and look at adjacent molecules + my $mol = $sg->Molecules->[$imol]; + for ( my $icomp = 0; $icomp < @{$mol->Components}; ++$icomp ) + { + my $ptr = "$imol.$icomp"; + foreach my $ptr2 ( keys %{$sg->Adjacency->{$ptr}} ) + { + my ($imol2,$icomp2) = split /\./, $ptr2; + push @mol_queue, $imol2; + } + } + } +} + + + +### +### +### + + + +# search through a complex for molecules that satify a condition +sub depthFirstMoleculeSearch +{ + my $sg = shift; # this SpeciesGraph + my $imol = shift; # index of molecule we're looking at + my $found = (@_) ? shift : {}; # hashmap of molecules found that satisfy our condition + my $visited = (@_) ? shift : {}; # hashmap of molecules we've already visited + # by default, collect every molecule we encounter + my $condition = (@_) ? shift : sub { return 1; }; + + # don't visit a molecule twice + return if ( exists $visited->{$imol} ); + $visited->{$imol} = 1; + + # add this molecule to 'found' if it satifies 'condition' + $found->{$imol} = 1 if ( $condition->($imol) ); + + # search through components and look at adjacent molecules + my $mol = $sg->Molecules->[$imol]; + for ( my $icomp = 0; $icomp < @{$mol->Components}; ++$icomp ) + { + my $ptr = "$imol.$icomp"; + foreach my $ptr2 ( keys %{$sg->Adjacency->{$ptr}} ) + { + my ($imol2,$icomp2) = split /\./, $ptr2; + $sg->depthFirstMoleculeSearch( $imol2, $found, $visited, $condition ); + } + } +} + + + +### +### +### + + + +# Determine if SpeciesGraph is isomorphic to another SpeciesGraph +# Assume that molecules have already been sorted by molecule name and component state +# using cmp_molecule and cmp_component and cmp_edge +# +# TODO: make sure isomorphicTo works correctly on patterns! +sub isomorphicTo +{ + my ($sg1, $sg2) = @_; + + # inequality of StringIDs is sufficient for rejecting isomorphism! + if ( defined $sg1->StringID + and defined $sg2->StringID + and ($sg1->StringID cmp $sg2->StringID) ) + { + #print "[not isomorphic] failed string test: ", $sg1->StringID, " vs ", $sg2->StringID, "\n"; + return 0; + } + + # equality of StringExacts is sufficient for accepting isomorphism! + if ( defined $sg1->StringExact + and defined $sg2->StringExact + and !($sg1->StringExact cmp $sg2->StringExact) ) + { + #print "[isomorphic] passed exact match: ", $sg1->StringExact, " vs ", $sg2->StringExact, "\n"; + return 1; + } + + # quick check: do the speciesGraphs have the same number of molecules? + unless (@{$sg1->Molecules} == @{$sg2->Molecules}) + { return 0; } + + # Nested depth first search, first molecules, then components to find match + my $molecules1 = $sg1->Molecules; + my $molecules2 = $sg2->Molecules; + my $nmol = $#$molecules1; + + my @maps = (); + my @mused = (0) x @$molecules1; + my @mptr = (0) x @$molecules1; + my @cptrs = (); + my @cuseds = (); + + my $im1 = 0; + my ($im2, $ic1, $ic2); + + my $components1 = $molecules1->[$im1]->Components; + my $components2; + my $ncomp = $#$components1; + + my $adj1 = $sg1->Adjacency; + my $adj2 = $sg2->Adjacency; + + # depth first search over Molecules + MITER: + while (1) + { + # find a match at the current level + # Currently loop is done over all possible molecules, but this could be + # changed to loop over molecules adjacent to molecules higher level to + # limit search. + my $mmatch = 0; + + for ( $im2 = $mptr[$im1]; $im2 <= $nmol; ++$im2 ) + { + next if $mused[$im2]; # Continue if this molecule already mapped + next if ( $molecules1->[$im1]->Name cmp $molecules2->[$im2]->Name ); + if ( defined $molecules1->[$im1]->Compartment ) + { # compartment defined for mol1, now compare to mol2 + next unless ( defined $molecules2->[$im2]->Compartment ); + next unless ( $molecules1->[$im1]->Compartment == $molecules2->[$im2]->Compartment ); + } + elsif ( defined $molecules2->[$im2]->Compartment ) + { # compartment defined for mol2, but not mol1 + next; + } + + # skip if different number of components (this can happen when comparing patterns) + next unless ( @{$molecules1->[$im1]->Components} == @{$molecules2->[$im2]->Components} ); + + # Initialize data for component match at this level + $mptr[$im1] = $im2; + $components2 = $molecules2->[$im2]->Components; + $cptrs[$im1] = [ (0) x @$components1 ]; + $cuseds[$im1] = [ (0) x @$components2 ]; + $ic1 = 0; + $mmatch = 1; + last; + } + + # Move up a level (to last component of molecule at previous level) + # if no match molecules found + if ( $mmatch == 0 ) + { + last MITER if ( $im1 == 0 ); + + # Reset molecule pointer at current level + $mptr[$im1] = 0; + --$im1; + $components1 = $molecules1->[$im1]->Components; + $ncomp = $#$components1; + $ic1 = $ncomp; + $im2 = $mptr[$im1]; + ++$cptrs[$im1][$ic1]; + $mused[ $mptr[$im1] ] = 0; + $components2 = $molecules2->[$im2]->Components; + } + + # The CITER loop tries to access undefined values if there are 0 components.. + # in which case we can just skip CITER. + + unless ( @{$molecules1->[$im1]->Components} == 0 ) + { + # Do depth first search over components of molecule 2 + my $cptr = $cptrs[$im1]; + my $cused = $cuseds[$im1]; + CITER: + while (1) + { + my $cmatch = 0; + + for ( $ic2 = $cptr->[$ic1]; $ic2 <= $ncomp; ++$ic2 ) + { + next if $cused->[$ic2]; + if ( $components1->[$ic1]->compare_local( $components2->[$ic2] ) ) + { next; } + + #Check component edges + my $ematch = 1; + my $p1 = "$im1.$ic1"; + my $p2 = "$im2.$ic2"; + EDGE: + foreach my $q1 ( keys %{$adj1->{$p1}} ) + { + my ($jm1, $jc1) = split '\.', $q1; + next if ( $jm1 > $im1 ); + if ( $jm1 == $im1 ) + { + next if ( $jc1 >= $ic1 ); + # exit_error("isomorphicTo can't handle bonds among components of same molecule"); + } + my $q2 = "$mptr[$jm1].$cptrs[$jm1][$jc1]"; + unless ( defined $adj2->{$p2}{$q2} ) + { + $ematch = 0; + last EDGE; + } + } + next unless ($ematch); + + $cptr->[$ic1] = $ic2; + + # Complete mapping of this molecule if $ic1==$ncomp + if ( $ic1 == $ncomp ) + { + $cmatch = 1; + last; + } + else + { + # descend to next component + $cused->[$ic2] = 1; + ++$ic1; + # print "ic1=$ic1 cptr=$cptr[$ic1] ncomp=$ncomp\n"; + next CITER; + } + } + + # Move up a component level if no match found + if ( $cmatch == 0 ) + { + # Move to next molecule at current level if up exhausted + # component search + if ( $ic1 == 0 ) + { + # Increment molecule pointer at current level + ++$mptr[$im1]; + next MITER; + } + + # Reset component pointer at current level + $cptr->[$ic1] = 0; + --$ic1; + $cused->[ $cptr->[$ic1] ] = 0; # Reset pointers at new level + ++$cptr->[$ic1]; + + # print "set ic1 to $ic1 cptr is $cptr[$ic1]\n"; + next CITER; + } + last CITER; + } + } + + # If $im1==$nmol, then graphs are isomorhpic and we can return + if ( $im1 == $nmol ) { return 1; } + + # Move down a level in molecules (increment $im1) + $mused[$im2] = 1; + ++$im1; + $components1 = $molecules1->[$im1]->Components; + $ncomp = $#$components1; + } + + return 0; +} + + + +### +### +### + + + +# Determine if SpeciesGraph is isomorphic +# to a portion of another SpeciesGraph +sub isomorphicToSubgraph +{ + + my $sg1 = shift @_; + my $sg2 = shift @_; + my $root_src = @_ ? shift @_ : -1; + my $root_targ = @_ ? shift @_ : -1; + + #printf STDOUT "SpeciesGraph::isomorphicToSubGraph(sg1=%s,sg2=%s,root_src=%d,root_targ=%d)\n", + # $sg1->toString(), $sg2->toString(), $root_src, $root_targ; + + my $molecules1 = $sg1->Molecules; + my $edges1 = $sg1->Edges; + my $adj1 = $sg1->Adjacency; + + my $molecules2 = $sg2->Molecules; + my $edges2 = $sg2->Edges; + my $adj2 = $sg2->Adjacency; + + my @maps = (); + + # First do some quick checks to see if it's possible to find a subgraph isomorphism + # 1) compare number of molecules + if ( @$molecules1 > @$molecules2 ) { return @maps; } + + # 2) compare number of edges + if ( @$edges1 > @$edges2 ) { return @maps; } + + # 3) compare species compartment + if ( defined $sg1->Compartment ) + { + return @maps unless ( defined $sg2->Compartment ); + return @maps unless ( $sg1->Compartment == $sg2->Compartment ); + } + + # if this is the null graph, then return a trivial subgraph isomorphism + if ( $sg1->isNull() ) + { + my $map = Map->new( Source=>$sg1, Target=>$sg2 ); + push @maps, $map; + return @maps; + } + + ## Now look for a non-trivial subgraph isomorphism + # Nested depth first search, first molecules, then components to find match + + + # the last index for molecules in sg1 and sg2 + my $mol1_last = $#$molecules1; + my $mol2_last = $#$molecules2; + + my @mol1_begin = (0) x @$molecules1; # first index of mol2 that mol1 can match + my @mol1_ptr = (0) x @$molecules1; # current index of mol2 that mol1 is trying to match + my @mol1_end = (scalar @$molecules2) x @$molecules1; # end index of mol2 that mol1 can match + my @mol2_used = (0) x @$molecules2; + + + if ($root_src >= @$molecules1 or $root_targ >= @$molecules2) + { die "SpeciesGraph::isomorphicToSubgraph(): root_src or root_targ is out of range"; } + + if ( ($root_src == -1 and $root_targ >= 0) or ($root_src >= 0 and $root_targ==-1)) + { die "SpeciesGraph::isomorphicToSubgraph(): incompatible root_src and root_targ"; } + + # force molecule $root_src of sg1 to match molecule $root_targ of sg2 + if ($root_src >= 0 and $root_targ >= 0) + { + $mol1_begin[$root_src] = $root_targ; + $mol1_ptr[$root_src] = $root_targ; + $mol1_end[$root_src] = $root_targ + 1; + $mol2_used[$root_targ] = 1; + } + + + my @comp1_ptrs = (undef) x @$molecules1; + my @comp2_useds = (undef) x @$molecules2; + + my $im1 = 0; + my $im2; + + my $components1 = $molecules1->[$im1]->Components; + my $components2; + + my $comp1_last = $#$components1; + my $comp2_last; + + my ($ic1, $ic2); + + # depth first search over Molecules + MITER: + while (1) + { + # find a match at the current level + # Currently loop is done over all possible molecules, but this could be + # changed to loop over molecules adjacent to molecules higher level to limit search. + my $found_mol_match = 0; + for ( $im2 = $mol1_ptr[$im1]; $im2 < $mol1_end[$im1]; ++$im2 ) + { + # Continue if this molecule already mapped + unless ($im1==$root_src) { next if $mol2_used[$im2]; } + + # Is mol2? a candidate match for mol1? + # compare molecule types + next unless ( $molecules1->[$im1]->Name eq $molecules2->[$im2]->Name ); + # compare number of components + next if ( @$components1 > @{$molecules2->[$im2]->Components} ); + # compare compartments + if ( defined $molecules1->[$im1]->Compartment ) + { + next unless ( defined $molecules2->[$im2]->Compartment ); + next unless ( $molecules1->[$im1]->Compartment == $molecules2->[$im2]->Compartment ); + } + + # Initialize data for component match at this level + $mol1_ptr[$im1] = $im2; + $components2 = $molecules2->[$im2]->Components; + $comp1_ptrs[$im1] = [ (0) x @$components1 ]; + $comp2_useds[$im1] = [ (0) x @$components2 ]; + $ic1 = ($comp1_last >= 0) ? 0 : -1; + $found_mol_match = 1; + last; + } + + # if no match found to this molecule, move back to previous molecule and try again + unless ($found_mol_match) + { + last MITER if ( $im1==0 ); + + # Reset molecule pointer at current level + $mol1_ptr[$im1] = $mol1_begin[$im1]; + + # go back to previous molecule + --$im1; + $components1 = $molecules1->[$im1]->Components; + $comp1_last = $#$components1; + $ic1 = $comp1_last; + $im2 = $mol1_ptr[$im1]; + unless ($im1==$root_src) + { $mol2_used[ $mol1_ptr[$im1] ] = 0; } + + if ( $ic1 >= 0 ) + { + ++$comp1_ptrs[$im1][$ic1]; + } + else + { + ++$mol1_ptr[$im1]; + next MITER; + } + $components2 = $molecules2->[$im2]->Components; + } + + # Do depth first search over components of molecule 2 + my $comp1_ptr = $comp1_ptrs[$im1]; + my $comp2_used = $comp2_useds[$im1]; + CITER: + while (1) + { + my $found_comp_match = 0; + if ( $comp1_last >= 0 ) + { + my ($ci1, $ci2); + $ci1 = $components1->[$ic1]; + $comp2_last = $#$components2; + for ( $ic2 = $comp1_ptr->[$ic1]; $ic2 <= $comp2_last; ++$ic2 ) + { + next if $comp2_used->[$ic2]; + $ci2 = $components2->[$ic2]; + + # Component name + next unless ( $ci1->Name eq $ci2->Name ); + # Component state only if present in sg1 + if ( defined $ci1->State ) + { + unless ( $ci1->State eq "?" ) + { next unless ( $ci1->State eq $ci2->State ); } + } + # compare compartments + if ( defined $ci1->Compartment ) + { + next unless ( defined $ci2->Compartment ); + next unless ( $ci1->Compartment == $ci2->Compartment ); + } + + # Number of component edges must match (primarily used to look for free + # binding sites + # Number of edges + my $diff = @{$ci2->Edges} - @{$ci1->Edges}; + if ($diff) + { + # Mismatch unless first Edge is wildcard + if ( @{$ci1->Edges} ) + { + my $wild = $ci1->Edges->[0]; + next unless ( $wild =~ /^[+?]$/ ); + + # + wildcard requires $diff>=0 (= case handled above) + if ( $wild eq '+' ) + { next unless ( $diff > 0 ); } + else + { # *? (equivalent) wildcard requires $diff>-1, #c2 edges >= #c1 edges - 1 (for wildcard) + next unless ( $diff >= -1 ); + } + } + else + { next; } + } + + #Check component edges + my $ematch = 1; + my $p1 = "$im1.$ic1"; + my $p2 = "$im2.$ic2"; + if (ref $adj1->{$p1} eq 'HASH') + { + EDGE: + foreach my $q1 ( keys %{$adj1->{$p1}} ) + { + my ($jm1, $jc1) = split /\./, $q1; + next if ( $jm1 > $im1 ); + if ( $jm1 == $im1 ) + { + next if ( $jc1 >= $ic1 ); + } + my $q2 = "$mol1_ptr[$jm1].$comp1_ptrs[$jm1][$jc1]"; + unless ( (ref $adj2->{$p2} eq 'HASH') and (exists $adj2->{$p2}{$q2}) ) + { + $ematch = 0; + last EDGE; + } + } + } + next unless ($ematch); + + $comp1_ptr->[$ic1] = $ic2; + + # Complete mapping of this molecule if $ic1==$comp1_last + if ( $ic1 == $comp1_last ) + { + $found_comp_match = 1; + last; + } + else + { # move to next component + $comp2_used->[$ic2] = 1; + ++$ic1; + next CITER; + } + } + } + else + { # No components in pattern + $found_comp_match = 1; + } + + # Move back to previous component if no match found + unless ( $found_comp_match ) + { # Move to next molecule at current level if up exhausted + # component search + if ( $ic1 <= 0 ) + { + # Increment molecule pointer at current level + ++$mol1_ptr[$im1]; + next MITER; + } + + # Reset component pointer at current level + $comp1_ptr->[$ic1] = 0; + --$ic1; + $comp2_used->[ $comp1_ptr->[$ic1] ] = 0; # Reset pointers at new level + ++($comp1_ptr->[$ic1]); + next CITER; + } + + # If $im1==$mol1_last, then graphs are isomorphic and we can return + # Modify to save map for subgraph isomorphism case + if ( $im1 == $mol1_last ) + { + my $map = Map->new; + $map->Source($sg1); + $map->Target($sg2); + my $mapf = {}; + foreach my $im (0 .. $mol1_last) + { + my $im2 = $mol1_ptr[$im]; + $mapf->{$im} = $im2; + my $comp1_ptr = $comp1_ptrs[$im]; + + foreach my $ic ( 0 .. $#$comp1_ptr ) + { $mapf->{"$im.$ic"} = sprintf "%d.%d", $im2, $comp1_ptr->[$ic]; } + } + $map->MapF($mapf); + #print STDOUT " map=", join( ", ", map {"$_->$mapf{$_}"} keys %mapf ), "\n"; + push @maps, $map; + + if ($sg1->MatchOnce) + { last MITER; } + + if ( $comp1_last >= 0 ) + { + ++($comp1_ptr->[$ic1]); + next CITER; + } + else + { # Go to next molecule if no components in the current molecule + ++$mol1_ptr[$im1]; + next MITER; + } + } + last CITER; + } + + # Move to the next molecule in $sg1 + $mol2_used[$im2] = 1; + ++$im1; + $components1 = $molecules1->[$im1]->Components; + $comp1_last = $#$components1; + } + + return @maps; +} + + + +### +### +### + + + +sub getIdentityMap +{ + # get input arguments + my $sg = shift; + + # initialize map hashes + my $mapF = {}; + my $mapR = {}; + + # create map object + my $map = Map::new(); + $map->Source($sg); + $map->Target($sg); + $map->MapF( $mapF ); + $map->MapR( $mapR ); + + # build identity maps + my $im = 0; + foreach my $mol ( @{$sg->Molecules} ) + { + $mapF->{$im} = $im; + $mapR->{$im} = $im; + + my $ic = 0; + foreach my $comp ( @{$mol->Components} ) + { + my $ptr = "$im.$ic"; + $mapF->{$ptr} = $ptr; + $mapR->{$ptr} = $ptr; + ++$ic; + } + ++$im; + } + + return $map; +} + + +### +### +### + + + +sub findMaps + +# (Map) = SpeciesGraph1->findMaps(SpeciesGraph2) +# +# NOTE: This method was originally called "findMaps2". Since findMaps was +# deprecated, it was removed from the code base and findMaps2 was promoted to +# findMaps! +# +# A simplified replacement for findMaps. Finds mapping by first labeling the +# molecules and components and building a map from object labels to the object index +# w.r.t. the species graph. By matching labels in two species graphs, +# the forward and/or reverse map can be generated (map from pointer index to pointer index). +# +# should this be in Map module? +# REVISED by justinshogg@gmail.com 19feb2009 +# TODO: findMaps respects molecule and component tags, but does not attempt to reconile Pattern tags. +{ + # get species graphs + my $sg1 = shift @_; + my $sg2 = shift @_; + + # for each speciesGraph, build a map from object labels to object indices + my $labelmap1 = $sg1->buildLabelMap(); + my $labelmap2 = $sg2->buildLabelMap(); + + # create and setup a new Map object + my $map = Map->new; + $map->Source($sg1); + $map->Target($sg2); + $map->MapF( buildPointerMap( $labelmap1, $labelmap2 ) ); + $map->MapR( buildPointerMap( $labelmap2, $labelmap1 ) ); + + # all done, return map (in a list, for deprecated reasons) + return $map; + + + sub buildPointerMap + # pointermap = buildPointerMap( labelmap1, labelmap2 ); + # DESCR: given 2 label maps, returns a map from label indices in $lmap1 + # to label indices in $lmap2. + # NOTES: the pointer map is a hash (not a Map object) + { + my ( $lmap1, $lmap2 ) = @_; + my $pmap = {}; + foreach my $label ( keys %$lmap1 ) + { # map label index1 to label index2, or -1 if index2 is not defined + $pmap->{ $lmap1->{$label} } = + ( exists $lmap2->{$label} ) ? $lmap2->{$label} : -1; + } + return $pmap; + } +} + + + +### +### +### + + +# What Happened to findMaps2?? +# In revision 354 (distribution 2.1.8+), the original and deprecated findMaps was eliminated from +# the code and findMaps2 was promoted to findMaps! For the old code, see the +# repository or any distribution prior to 2.1.8 --Justin, 16 Dec 2010 + + +### +### +### + + + +sub buildLabelMap + + # labelmap = SpeciesGraph->buildLabelMap() + # this outsources the labeling loop from findMaps + # returns a map from labels to indices +{ + my $sg = shift @_; # species graph + my $labelmap = {}; # initialize map from labels to indices + my %labels = (); # a map of labels (up to replicate index) + # to the number of objects with that label. + + # label molecules + for ( my $im = 0 ; $im < @{$sg->Molecules} ; ++$im ) + { + my $mol = $sg->Molecules->[$im]; # molecule to be labeled + my @clabels = (); # list of component labels + my $mlabel; # molecule label string + + # Get component labels (substitute name, if no label) + foreach my $comp ( @{ $mol->Components } ) + { + if ( defined $comp->Label ) + { push @clabels, '%' . $comp->Label; } + else + { push @clabels, $comp->Name; } + } + + # User provided label supercedes other labeling + # It must be unique for each molecule and each component + if ( defined $mol->Label ) + { + $mlabel = '%' . $mol->Label; + } + else + { # Automatic mol label starts with molname + $mlabel = $mol->Name; + $mlabel .= '_' . join( '_', sort @clabels ) . '_'; + $mlabel .= ++$labels{$mlabel}; + } + + # write map: molecule label -> molecule index + $labelmap->{$mlabel} = $im; + + # Component labels have syntax mlabel|clabel. If user label is + # provided, it has precedence and mlabel is omitted. Otherwise, $clabel + # is name of component plus a number that indicates its order in + # occurence of identical components + for ( my $ic = 0 ; $ic < @clabels ; $ic++ ) + { + # NEW CODE. TODO: Figure this out! + # the old code leaves out user tags, which seems sketchy. + # but adding the tags breaks the state inheritance mechanism. + #my $clabel = $clabels[$ic]; + ## prefix component label with molecule label to ensure that + ## molecule and component maps are compatible + #$clabel = $mlabel . '|' . $clabel . '_'; + #$clabel .= ++$labels{$clabel}; + #$labelmap->{$clabel} = "$im.$ic"; + + # OLD CODE: + my $clabel = $clabels[$ic]; + unless ( $clabel =~ /^\%/ ) + { + # Automatic label + $clabel = $mlabel . '|' . $clabel . '_'; + $clabel .= ++$labels{$clabel}; + } + $labelmap->{$clabel} = "$im.$ic"; + } + } + + return $labelmap; +} + + + +### +### +### + + + +# Canonical order for molecules +sub cmp_molecule +{ + my $a = shift; + my $b = shift; + + my $cmp; + # compare molecule names + if ( $cmp = ( $a->Name cmp $b->Name ) ) + { return $cmp; } + + # compare number of components + if ( $cmp = (@{$a->Components} <=> @{$b->Components}) ) + { return $cmp; } + + # compare by compartment names + if ( defined $a->Compartment ) + { + unless ( defined $b->Compartment ) { return 1 }; + if ( $cmp = ($a->Compartment->Name cmp $b->Compartment->Name) ) + { return $cmp; } + } + elsif ( defined $b->Compartment ) + { + return -1; + } + + # compare by components + for ( my $ic = 0; $ic < @{$a->Components}; ++$ic ) + { + if ( $cmp = cmp_component($a->Components->[$ic], $b->Components->[$ic]) ) + { return $cmp; } + } + + # no difference found + return 0; +} + +## +## + +sub by_molecule +{ + return cmp_molecule( $a, $b ); +} + + + +### +### +### + + + +# Canonical order for components of molecules +sub cmp_component +{ + my ($a,$b) = @_; + + my $cmp; + + # Lexical comparison of name + if ( $cmp = ($a->Name cmp $b->Name) ) + { return $cmp; } + + # Lexical comparison of state labels + if ( defined $a->State ) + { + unless ( defined $b->State ) { return 1; } + if ( $cmp = ($a->State cmp $b->State) ) + { return $cmp; } + } + elsif ( defined $b->State ) + { + return -1; + } + + # Comparison of number of edges + # NOTE: the usual order of a and b are switched!! + # so the components with more edges are before components with fewer edges + if ( $cmp = ( @{$b->Edges} <=> @{$a->Edges} ) ) + { return $cmp; } + + # Comparison of edges + # for my $i (0..$#a_edges){ + # if ($cmp=($a_edges[$i] cmp $b_edges[$i])){ + # return($cmp); + # } + # } + + # no difference found + return 0; +} + +## +## + +sub by_component +{ + return cmp_component($a, $b); +} + + + + +### +### +### + + + +sub cmp_edge +{ + my ($a,$b) = @_; + + my $cmp; + # split pointers + my (@a_p) = split /[ \.]/, $a; + my (@b_p) = split /[ \.]/, $b; + # dangling edges (2 elements in array) should be "greater than" true edges (4 elements in array) + if ($cmp = (@b_p <=> @a_p)) { return $cmp; } + # if both edges are the same true, compare element by element.. + foreach my $i ( 0 .. $#a_p ) + { + if ( $cmp = ($a_p[$i] <=> $b_p[$i]) ) + { return $cmp; } + } + # Getting here means edges are identical, which shouldn't happen. + return 0; +} + +## +## + +sub by_edge +{ + return cmp_edge($a, $b); +} + + + + +### +### +### + + + + +# This sub assumes edges are stored in array references like this: +# true edges = ((m1, c1), (m2, c2)) +# dangling edges = ((m1, c1)) +# +# Dangling edges are "greater than" True edges. +# +# This is only used by the updateEdges method. + +sub edge_sort +{ + # $a, $b arguments should be array references + my $cmp; + # dangling edges (1 elements in array) should be "greater than" true edges (4 elements in array) + if ($cmp = (@$b <=> @$a)) { return $cmp; } + # if both edges are the same true, otherwise compare element by element.. + for ( my $i=0; $i < @$a; ++$i ) + { + if ( $cmp = ($a->[$i]->[0] <=> $b->[$i]->[0]) ) { return $cmp; } + if ( $cmp = ($a->[$i]->[1] <=> $b->[$i]->[1]) ) { return $cmp; } + } + # Getting here means edges are identical (which shouldn't happen?). + return 0; +} + + + +### +### +### + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/SpeciesList.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/SpeciesList.pm new file mode 100644 index 000000000..55e57055c --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/SpeciesList.pm @@ -0,0 +1,754 @@ +# A container class for Species objects +package SpeciesList; + +# pragmas +use strict; +use warnings; + +# Perl Modules +use Class::Struct; + +# BNG Modules +use BNGUtils; +use Species; +use SpeciesGraph; +use MoleculeTypesList; +use ParamList; + + +# Members +struct SpeciesList => +{ + Array => '@', # array of pointers to species + Hash => '%', # a hash map from species' StringID to species pointers + Hash_exact => '%' # a hash map from species' StringExact to species pointers +}; + + + +### +### +### + + +sub getNumSpecies +{ + my $slist = shift; + return scalar @{$slist->Array}; +} + +sub size +{ + my $slist = shift @_; + return scalar @{$slist->Array}; +} + + +### +### +### + + +sub sort +{ + my $slist = shift; + + print "Sorting species list\n"; + my @newarr = sort {$a->SpeciesGraph->StringExact cmp $b->SpeciesGraph->StringExact} @{$slist->Array}; + $slist->Array(\@newarr); + my $ispec = 1; + foreach my $spec ( @{$slist->Array} ) + { + $spec->Index($ispec); + ++$ispec; + } + + return $slist; +} + + + +### +### +### + + + +# Returns pointer to matching species in $slist or undef if no match found +sub lookup +{ + my $slist = shift @_; + my $sg = shift @_; + my $check_iso = @_ ? shift @_ : 1; + + if( $sg->IsCanonical ) { $check_iso = 0; } + + my $spec = undef; + my $sstring = $sg->StringID; + if ( exists $slist->Hash->{$sstring} ) + { + # Since string is not completely canonical, need to check isomorphism with other list members + # Determine whether the graph is isomorphic to any on the current list + if ($check_iso) + { + foreach my $spec2 ( @{$slist->Hash->{$sstring}} ) + { + if ($sg->isomorphicTo($spec2->SpeciesGraph)) + { + $spec = $spec2; + last; + } + } + } + else + { + $spec = $slist->Hash->{$sstring}->[0]; + } + } + return $spec; +} + +# Look up species by StringExact, returns pointer to species or undef if not found. +sub lookup_bystring +{ + my $slist = shift @_; + my $sstring = shift @_; + + my $species = undef; + if ( exists $slist->Hash_exact->{$sstring} ) + { + $species = $slist->Hash_exact->{$sstring}; + } + return $species; +} + +# Look up species by Index, returns pointer to species or undef if not found. +sub lookup_by_index +{ + my ($slist, $idx) = @_; + my $species = undef; + if ( exists $slist->Array->[$idx-1] and defined $slist->Array->[$idx-1] ) + { $species = $slist->Array->[$idx-1]; } + return $species; +} + + +# Returns reference to Species object either newly created or found in $slist +# Should check if species already exists in list before adding +sub add +{ + my $slist = shift @_; + my $sg = shift @_; + my $conc = @_ ? shift @_ : 0; + + # Create new species from SpeciesGraph + my $spec = Species->new; + push @{$slist->Array}, $spec; + push @{$slist->Hash->{$sg->StringID}}, $spec; + # Can only be one entry. TODO: generate exit_error if there is a clash! + $slist->Hash_exact->{$sg->StringExact} = $spec; + $spec->SpeciesGraph($sg); + $spec->Concentration($conc); + $spec->Index( scalar @{$slist->Array} ); + $spec->RulesApplied(0); + # Put ref to species in SpeciesGraph to bind it + $sg->Species($spec); + + return $spec; +} + +sub remove +{ + my $slist = shift @_; + my $spec = shift @_; + + # Remove from Array + splice( @{$slist->Array}, $spec->Index-1, 1 ); + + # Remove from Hash + my $harray = $slist->Hash->{$spec->SpeciesGraph->StringID}; + foreach my $i (0..$#$harray) + { + if ($spec == $harray->[$i]) + { + splice( @$harray, $i, 1 ); + unless (@$harray) + { + undef $slist->Hash->{$spec->SpeciesGraph->StringID}; + } + last; + } + } + + # Remove from Hash_exact + undef $slist->Hash_exact->{$spec->SpeciesGraph->StringExact}; + + return; +} + + + +# Read entry from input species block +sub readString +{ + my $slist = shift @_; + my $string = shift @_; + my $plist = shift @_; + my $clist = shift @_; + my $mtlist = shift @_; + + my ($conc, $sg, $err); + + my $name = ''; + + # remove leading index + $string =~ s/^\s*\d+\s+//; # Can't deprecate this because indices used in NET files + + # Remove leading label, if any + if ($string =~ s/^\s*(\w+)\s*:\s+//) + { + # Check label for leading number + my $label = $1; + if ($label =~ /^\d/) { return "Syntax error (label begins with a number) at '$label'."; } + } + + # Read species string + $sg = SpeciesGraph->new; + $string =~ s/^\s+//; + $err = $sg->readString( \$string, $clist, 1, '^\s+', $mtlist ); + if ($err) { return $err; } + + if ( $sg->isNull() ) + { # this is the null pattern + send_warning( "Found useless instance of null pattern in SpeciesList" ); + return ''; + } + + # Check if isomorphic to existing species + my $existing= $slist->lookup($sg); + if ($existing) + { + my $sstring = $sg->StringExact; + my $index = $existing->Index; + return "Species $sstring isomorphic to previously defined species index $index"; + } + + # Read species concentration as math expression. + # Set species concentration to number or variable name. + if ( $string =~ /\S+/ ) + { + # Read expression + my $expr = Expression->new(); + if ( my $err = $expr->readString(\$string, $plist) ) { return ('', $err); } + if ( $expr->Type eq 'NUM' ) + { + $conc = $expr->evaluate(); + } + else + { + $conc = $expr->getName( $plist, '_InitialConc' ); + } + } + else + { + return "Species is missing expression for population or concentration"; + } + + # Create new Species entry in SpeciesList + $slist->add($sg, $conc); + + return ''; +} + + + +### +### +### + + +# string = $slist->writeBNGL( *Array, [*ParamList, bool, *Hash] ) +sub writeBNGL +{ + my $slist = shift @_; + my $conc = @_ ? shift @_ : []; + my $plist = @_ ? shift @_ : undef; + my $user_params = @_ ? shift @_ : { 'TextSpecies'=>0, 'pretty_formatting'=>0 }; + + # this method loads @$conc with initial conditions (if @$conc is empty) + # OR checks that @$conc is okay (if @$conc has elements) + $slist->checkOrInitConcentrations($conc); + + ## Determine length of longest species string + #my $maxlen = 0; + #foreach my $spec ( @{$slist->Array} ) + #{ + # my $len = 1; + # $len += defined $spec->SpeciesGraph->Name ? length $spec->SpeciesGraph->Name : 0; + # $len += defined $spec->SpeciesGraph->StringExact ? length $spec->SpeciesGraph->StringExact : 0; + # $maxlen = ($len > $maxlen) ? $len : $maxlen; + #} + + my $out .= "begin species\n"; + foreach my $spec ( @{$slist->Array} ) + { + if ( $user_params->{'pretty_formatting'} ) + { # no species index, ident + $out .= ' '; + } + else + { # include index + $out .= sprintf "%5d ", $spec->Index; + } + + # get species graph string +# my $sexact = $spec->SpeciesGraph->toString(); + if ($user_params->{'TextSpecies'}){ + $out .= sprintf "%s", $spec->SpeciesGraph->toString(); + } + else{ + $out .= sprintf "S%d", $spec->Index; + } + #$out .= sprintf "%-${maxlen}s", $sexact; +# $out .= sprintf "%s", $sexact; + + my $c = $conc->[ $spec->Index - 1 ]; + $out .= sprintf " %s\n", $c; + } + $out .= "end species\n"; + + return $out; +} + + + +### +### +### + + + +sub writeSSC +{ + my $slist = shift @_; + my $conc = @_ ? shift @_ : []; + my $plist = @_ ? shift @_ : undef; + my $print_names = @_ ? shift : 0; + + my $string = ''; + + # this method loads @$conc with initial conditions (if @$conc is empty) + # OR checks that @$conc is okay (if @$conc has elements) + $slist->checkOrInitConcentrations($conc); + + my $idx=0; + foreach my $spec (@{$slist->Array}) + { + my $sname; + my $sexact= $spec->SpeciesGraph->toStringSSCMol(); + $sname=$sexact; + $string .= "new $sname at "; + my $c; + $c = $conc->[$idx]; + $string .= $c; + $string.= "\n"; + ++$idx; + } + + return $string; +} + + +sub print +{ + my $slist = shift @_; + my $fh = shift @_; + my $i_start = @_ ? shift : 0; + + print $fh "begin species\n"; + foreach my $i ( $i_start..$#{$slist->Array} ) + { + my $spec = $slist->Array->[$i]; + printf $fh "%5d %s %s\n", $i-$i_start+1, $spec->SpeciesGraph->StringExact, $spec->Concentration; + } + print $fh "end species\n"; + return ''; +} + +sub toXML +{ + my $slist = shift @_; + my $indent = @_ ? shift @_ : ""; + # Use concentration array if provided + my $conc = @_ ? shift @_ : []; + + # this method loads @$conc with initial conditions (if @$conc is empty) + # OR checks that @$conc is okay (if @$conc has elements) + $slist->checkOrInitConcentrations($conc); + + my $string = $indent . "\n"; + + my $i=0; + foreach my $spec (@{$slist->Array}) + { + $string.= $spec->toXML(" ".$indent, $conc->[$i]); + ++$i; + } + + $string .= $indent."\n"; + return $string; +} + + +### +### +### +sub writeMDL +{ + my $slist = shift @_; + my $model = shift @_; + my $indent = shift @_; + my $py_species = shift @_; + my $py_param = shift @_; + + my $string = ""; + my $tpy_param = {}; + my @tpy_keys = ('name','value','unit','type'); + # Define diffusion constants for compartments + $string .= $indent."T = 298.15 /* Temperature, K */\n"; + $tpy_param = {'name'=>"T",'value'=>"298.25",'unit'=>"K",'type'=>""}; + push(@{$py_param},"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + + if (@{$model->CompartmentList->Array}) { + $string .= $indent."h = rxn_layer_t /* Thickness of 2D compartment, um */\n"; + $tpy_param = {'name'=>"h",'value'=>"rxn_layer_t",'unit'=>"um",'type'=>""}; + push(@{$py_param},"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + } + $string .= $indent."Rs = 0.002564 /* Radius of a (spherical) molecule in 3D compartment, um */\n"; + $tpy_param = {'name'=>"Rs",'value'=>"0.002564",'unit'=>"um",'type'=>""}; + push(@{$py_param},"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + + if (@{$model->CompartmentList->Array}) { + $string .= $indent."Rc = 0.0015 /* Radius of a (cylindrical) molecule in 2D compartment, um */\n"; + $tpy_param = {'name'=>"Rc",'value'=>"0.0015",'unit'=>"um",'type'=>""}; + push(@{$py_param},"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + } + + $string .= $indent."gamma = 0.5722 /* Euler's constant */\n"; + $tpy_param = {'name'=>"gamma",'value'=>"0.5722",'unit'=>"",'type'=>"Euler's constant"}; + push(@{$py_param},"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + $string .= $indent."KB = 1.3806488e-19 /* Boltzmann constant, cm^2.kg/K.s^2 */\n"; + $tpy_param = {'name'=>"KB",'value'=>"1.3806488e-19",'unit'=>"cm^2.kg/K.s^2",'type'=>"Boltzmann constant"}; + push(@{$py_param},"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + + my %difconst = (); + my %difexp = (); + if (@{$model->CompartmentList->Array}){ + foreach my $comp (@{$model->CompartmentList->Array}){ + if ($comp->SpatialDimensions == 3){ + $difexp{$comp} = "KB*T/(6*PI*mu_".$comp->Name."*Rsp)" ; + } + + + if ($comp->SpatialDimensions == 2){ + my $vi = ""; + my $vo = ""; + my $vavg = ""; + + if (@{$comp->Inside}){ + foreach (@{$comp->Inside}){ + if ($_->Outside == $comp){ + $vi = "mu_".$_->Name; + last; + } + } + } + + if ($comp->Outside){ + $vo = "mu_".$comp->Outside->Name; + } + + if (($vi eq "")&&($vo eq "")){ + $vavg = "mu_".$comp->Name; + } + elsif (($vi eq "")&&($vo ne "")){ + $vavg = $vo; + } + elsif (($vi ne "")&&($vo eq "")){ + $vavg = $vi; + } + else{ + $vavg = "(".$vo."+".$vi.")/2"; + } + + $difexp{$comp} = "KB*T*LOG((mu_".$comp->Name."*h/(Rsp*".$vavg."))-gamma)/(4*PI*mu_".$comp->Name."*h)"; + } + + my $tstring = "$indent"."mu_".$comp->Name; + $string .= $tstring." = 1e-9 /* Viscosity in compartment ".$comp->Name.", kg/um.s */\n"; + $tpy_param = {'name'=>"mu_".$comp->Name,'value'=>"1e-9",'unit'=>"kg/um.s",'type'=>"viscosity"}; + push(@{$py_param},"{".join(",",map("\"$_\"".":\"".$tpy_param->{$_}."\"", @tpy_keys))."}"); + } + } + else { + $string .= $indent."mu = 1e-9\n"; # Default viscosity + } + + $difconst{"DEFAULT"} = "DIF"; + $difexp{"DEFAULT"} = "KB*T/(6*PI*mu"."*Rsp)"; + + $string .= "\nDEFINE_MOLECULES\n{\n"; + foreach my $spec (@{$slist->Array}){ + $string .= $indent.$spec->writeMDL(\%difexp,$py_species,$py_param); + } + + $string .= "}\n"; + return $string; +} +### +### +### + + +sub toCVodeString +{ + my $slist = shift; + my $rlist = shift; + my $stoich_hash = shift; + my $plist = (@_) ? shift : undef; + + my $deriv_defs = ''; + my $indent = ' '; + my $err; + + # construct derivative definition for each species + foreach my $species ( @{ $slist->Array } ) + { + # get species vector in stoich hash + my $species_vector = $stoich_hash->{ $species->Index }; + my $species_deriv = ''; + + if ( $species->SpeciesGraph->Fixed ) + { # handle species with fixed population + $species_deriv = 0.0; + } + else + { # handle all other species... + # add rates and stoich for each reaction that influences this speices + foreach my $i_rxn ( sort { $a <=> $b } keys %$species_vector ) + { + # get species stoichiometry under this reaction + my $stoich = $species_vector->{$i_rxn}; + + # look up reaction object + my $i_rxn0 = $i_rxn - 1; + my $rxn = $rlist->Array->[$i_rxn0]; + + # add this reaction flux to the species derivative + if ( $stoich == 1 ) + { $species_deriv .= " +" . $rxn->getCVodeName(); } + elsif ( $stoich == 0 ) + { } + elsif ( $stoich == -1 ) + { $species_deriv .= " -" . $rxn->getCVodeName(); } + elsif ( $stoich > 0 ) + { $species_deriv .= " +$stoich.0*" . $rxn->getCVodeName(); } + elsif ( $stoich < 0 ) + { $species_deriv .= " $stoich.0*" . $rxn->getCVodeName(); } + } + + # trim leading " +" + $species_deriv =~ s/^ \+?//; + + # replace empty string with a zero rate + if ($species_deriv eq '') + { $species_deriv = '0.0'; } + } + + # add derivative to list of definitions + $deriv_defs .= $indent . $species->getCVodeDerivName() . " = $species_deriv;\n"; + } + + return ( $deriv_defs, $err ); +} + + +### +### +### + + +sub toMatlabString +{ + my $slist = shift; + my $rlist = shift; + my $stoich_hash = shift; + my $plist = (@_) ? shift : undef; + + my $deriv_defs = ''; + my $indent = ' '; + my $err; + + # construct derivative definition for each species + foreach my $species ( @{ $slist->Array } ) + { + # get species vector in stoich hash + my $species_vector = $stoich_hash->{ $species->Index }; + my $species_deriv = ''; + + if ( $species->SpeciesGraph->Fixed ) + { # handle species with fixed population + $species_deriv = '0.0'; + } + else + { # handle all other species... + # add rates and stoich for each reaction that influences this speices + foreach my $i_rxn ( sort { $a <=> $b } keys %$species_vector ) + { + # get species stoichiometry under this reaction + my $stoich = $species_vector->{$i_rxn}; + + # look up reaction object + my $i_rxn0 = $i_rxn - 1; + my $rxn = $rlist->Array->[$i_rxn0]; + + # add this reaction flux to the species derivative + if ( $stoich == 1 ) + { $species_deriv .= " +" . $rxn->getMatlabName(); } + elsif ( $stoich == 0 ) + { } + elsif ( $stoich == -1 ) + { $species_deriv .= " -" . $rxn->getMatlabName(); } + elsif ( $stoich > 0 ) + { $species_deriv .= " +$stoich.0*" . $rxn->getMatlabName(); } + elsif ( $stoich < 0 ) + { $species_deriv .= " $stoich.0*" . $rxn->getMatlabName(); } + } + + # trim leading " +" + $species_deriv =~ s/^ \+?//; + + # replace empty string with a zero rate + if ($species_deriv eq '') + { $species_deriv = '0.0'; } + } + + # add derivative to list of definitions + $deriv_defs .= $indent . $species->getMatlabDerivName() . " = $species_deriv;\n"; + } + + return ( $deriv_defs, $err ); +} + + +### +### +### + + +# get names of species and formulas for initial concentrations for matlab +# NOTE: this method ALWAYS writes the original initial concentration definitions +# and ignores any changes made by setConcentrations +sub getMatlabSpeciesNames +{ + my $slist = shift @_; + my $model = shift @_; + + my $plist = $model->ParamList; + + my $err; + my $species_names = ''; + my $species_init = ''; + my $indent = ' '; + + # TODO: this matlab output is a hack. improve this. --justin + + # generate a map from param names to matlab references + my $ref_map = {}; + my $m_idx = 1; + foreach my $param ( @{$plist->Array} ) + { + if ( $param->Type eq 'Constant' ) + { + $ref_map->{ $param->Name } = "params($m_idx)"; + ++$m_idx; + } + } + + # gather names and init expressions for all species + $m_idx = 1; + my @species_names = (); + foreach my $species ( @{ $slist->Array } ) + { + push @species_names, "'" . $species->SpeciesGraph->StringExact . "'"; + (my $param) = $plist->lookup( $species->Concentration ); + + if ( $param ) + { # initial concentration is given by a Parameter + # expand the expression (recursively past parameters!) + $species_init .= $indent . "species_init($m_idx) = " . $param->toString( $plist, 0, 2 ) . ";\n"; + } + else + { # initial concentration is a number + $species_init .= $indent . "species_init($m_idx) = " . $species->Concentration . ";\n"; + } + ++$m_idx; + } + + # replace param names with Matlab references + foreach my $pname ( keys %$ref_map ) + { + my $matlab_ref = $ref_map->{$pname}; + my $regex = + $species_init =~ s/(^|\W)$pname(\W|$)/$1$matlab_ref$2/g; + } + + return ( join(', ', @species_names), $species_init, $err ); +} + +sub getMatlabSpeciesNamesOnly +{ + my $slist = shift; + my $err; + my @species_names = (); + foreach my $species ( @{ $slist->Array } ) + { + push @species_names, "'" . $species->SpeciesGraph->StringExact . "'"; + } + + return ( join(', ', @species_names), $err ); + +} + +# Check or initialize a species concentration vector: If @$cond is empty, it is loaded +# with species concentrations from the SpeciesList. If @$conc is non-empty, then +# it's checked for size compatibility with SpeciesList. If @$conc is shorter than the +# SpeciesList, it is padded with zeros. If @$conc is longer, it's an error. +# +# $slist->checkOrInitConcentrations( $conc ) +sub checkOrInitConcentrations +{ + my $slist = shift @_; + my $conc = shift @_; + + # decide to use concentration vector or direct values from species + if ( @$conc ) + { # check concentration vector + if ( @$conc > @{$slist->Array} ) + { # this case is not well-defined + exit_error( "SpeciesList->initConcentrations(): concentration array is longer than species array" ); + } + elsif ( @$conc < @{$slist->Array} ) + { # pad with zeros + my $n_zeros = @{$slist->Array} - @$conc; + push @$conc, (0) x $n_zeros; + } + } + else + { # get concentrations from species + @$conc = map {$_->Concentration} @{$slist->Array}; + } +} + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/ContactMap.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/ContactMap.pm new file mode 100644 index 000000000..89c49624f --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/ContactMap.pm @@ -0,0 +1,156 @@ +package Viz; + +use strict; +use warnings; +no warnings 'redefine'; + +use Class::Struct; +use Visualization::NetworkGraph; +use Visualization::StructureGraph; +use Visualization::Viz; + + +struct ContactMap => +{ + 'MType' => '%', + 'Bonds' => '@', + 'ReacProds' => '%', + 'Names' => '%', +}; + + + + +sub makeContactMap +{ + my @bpgs = @{shift @_}; + my @statepatternlist = @{shift @_}; + + my @ap = uniq (map { + my $bpg = $_; + grep { $bpg->{'NodeType'}->{$_} eq 'AtomicPattern' } + @{$bpg->{'NodeList'}}; + } @bpgs); + + + #my @ap = uniq ((@ap1,@ap2)); + + my %cmap; + my @bonds; + + # assigning mols + my @mols = grep !/\(/, @ap; + foreach my $mol(@mols) { $cmap{$mol} = {}; }; + + + # assigning comps + my @comps = grep !/~/, + grep !/\!/, + grep /\(/, + @ap; + foreach my $str(@comps) + { + $str =~ /(.*)\((.*)\)/; + my @arr = (); + $cmap{$1}{$2} = \@arr; + } + foreach my $str(@statepatternlist) + { + $str =~ /(.*)\((.*)~(.*)\)/; + my @arr = (); + $cmap{$1}{$2} = \@arr; + } + + + # assigning comp states + my @compstates = grep /~/,uniq(@ap,@statepatternlist); + foreach my $str(@compstates) + { + $str =~ /(.*)\((.*)~(.*)\)/; + #push $cmap{$1}{$2}, $3; + push2ref($cmap{$1}{$2},$3); + } + + # getting bonds + my @bondstates = grep !/\!\+/, + grep /\!/, @ap; + foreach my $bond(@bondstates) + { + my @splits = split /\./, $bond; + $splits[0] =~ /(.*)\((.*)\!/; + my $mol1 = $1; + my $comp1 = $2; + $splits[1] =~ /(.*)\((.*)\!/; + my $mol2 = $1; + my $comp2 = $2; + push @bonds, $mol1." ".$comp1." ".$mol2." ".$comp2; + + if(!exists $cmap{$mol1}) {$cmap{$mol1} = {};} + if(!exists $cmap{$mol2}) {$cmap{$mol1} = {};} + if(!exists $cmap{$mol1}{$comp1}) { my @arr = (); $cmap{$mol1}{$comp1} = \@arr;} + if(!exists $cmap{$mol2}{$comp2}) { my @arr = (); $cmap{$mol2}{$comp2} = \@arr;} + + } + + + # building the contact map + my @new_nodes = (); + my $mol_ind = -1; + foreach my $mol(sort keys %cmap) + { + $mol_ind++; + push @new_nodes, makeNode('Mol',$mol,$mol_ind); + my $comp_ind = -1; + foreach my $comp (sort keys %{$cmap{$mol}}) + { + $comp_ind++; + my $c_id = $mol_ind.".".$comp_ind; + my @parents = ($mol_ind); + push @new_nodes, makeNode('Comp',$comp,$c_id,\@parents); + my $state_ind = -1; + foreach my $compstate(@{$cmap{$mol}{$comp}}) + { + $state_ind++; + my $id = $mol_ind.".".$comp_ind.".".$state_ind; + my @parents = ($c_id); + push @new_nodes, makeNode('CompState',$compstate,$id,\@parents); + } + } + } + + foreach my $bond(@bonds) + { + my @splits = split " ",$bond; + my $comp1 = findComp(\@new_nodes,$splits[0],$splits[1]); + my $comp2 = findComp(\@new_nodes,$splits[2],$splits[3]); + my @parents = sort ($comp1,$comp2); + my $id = $parents[0].".1"; + push @new_nodes,makeNode('BondState',"+",$id,\@parents); + } + + my $psg = makeStructureGraph('ContactMap',\@new_nodes); + #print printStructureGraph($psg); + return $psg; +} + +sub findComp +{ + my @nodelist = @{shift @_}; + my $molname = shift @_; + my $compname = shift @_; + my @nodes = grep $_->{'Name'} eq $molname, + grep $_->{'Type'} eq 'Mol', + grep $_->{'Type'} eq 'Mol', + @nodelist; + my $mol_id = $nodes[0]->{'ID'}; + @nodes = grep has($_->{'Parents'},$mol_id), + grep $_->{'Name'} eq $compname, + grep $_->{'Type'} eq 'Comp', + @nodelist; + + return $nodes[0]->{'ID'}; +} + + + +1; \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/GML.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/GML.pm new file mode 100644 index 000000000..9d544974d --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/GML.pm @@ -0,0 +1,897 @@ +package Viz; + +use strict; +use warnings; +no warnings 'redefine'; + +# Perl Modules +use Class::Struct; + +# BNG Modules +use Visualization::StructureGraph; + +# basic structures and methods +struct GMLNode => +{ + 'ID' => '$', + 'type' => '$', + 'label' => '$', + 'fill' => '$', + 'outlineStyle' => '$', + 'fontStyle' => '$', + 'anchor'=>'$', + 'object'=>'$', + 'isGroup'=>'$', + 'gid'=>'$', + 'hasOutline' => '$', + 'outline'=>'$', + 'embed'=>'$' +}; + +struct GMLEdge => +{ + 'source' => '$', + 'target' => '$', + 'fill' => '$', + 'sourceArrow' => '$', + 'targetArrow' => '$', + 'object' => '$' +}; + +struct GMLGraph => +{ + 'Nodes'=>'@', + 'Edges'=>'@', +}; + +sub initializeGMLNode +{ + my $id = shift @_; + my $label = shift @_; + my $object = shift @_; + + my $gmlnode = GMLNode->new(); + $gmlnode->{'ID'} = $id; + $gmlnode->{'label'} = $label; + $gmlnode->{'object'} = $object; + + $gmlnode->{'fill'} = "#FFFFFF"; + $gmlnode->{'outlineStyle'} = ""; + $gmlnode->{'fontStyle'} = ""; + $gmlnode->{'anchor'} = "c"; + $gmlnode->{'isGroup'} = 0; + $gmlnode->{'gid'} = ""; + + return $gmlnode; +} + +sub initializeGMLEdge +{ + my $source = shift @_; + my $target = shift @_; + + #my $object = @_ ? shift @_ : ""; + my $targetArrow = @_ ? shift @_ : 0; + my $sourceArrow = @_ ? shift @_ : 0; + my $object = @_ ? shift @_ : 0; + + my $gmledge = GMLEdge->new(); + $gmledge->{'source'} = $source; + $gmledge->{'target'} = $target; + if ($targetArrow) { $gmledge->{'targetArrow'} = 1;} + if ($sourceArrow) { $gmledge->{'sourceArrow'} = 1;} + if ($object) { $gmledge->{'object'} = $object; } + + return $gmledge; +} + +sub printGML +{ + my $gmlgraph = shift @_; + my @nodes = @{$gmlgraph->{'Nodes'}}; + my @edges = @{$gmlgraph->{'Edges'}}; + + my @nodestrings = (); + my @edgestrings = (); + + my $q1 = " \""; + my $q2 = "\" "; + foreach my $node(@nodes) + { + my $string1= ""; + # graphics + $string1 .= "type".$q1.$node->{'type'}.$q2; + $string1 .= "fill".$q1.$node->{'fill'}.$q2; + if ($node->{'hasOutline'}==0) { $string1 .= "hasOutline 0 ";} + if (defined $node->{'outline'}) + { $string1 .= "outline".$q1.$node->{'outline'}.$q2;} + if ($node->{'outlineStyle'}) + {$string1 .= "outlineStyle".$q1.$node->{'outlineStyle'}.$q2;} + #if ($node->{'closed'}) + # {$string1 .= "closed 1";} + $string1 = "graphics [ ".$string1." ]"; + + # labelgraphics + my $string2 = ""; + $string2 .= "text".$q1.$node->{'label'}.$q2; + #$string2 .= "fill".$q1."#FFFFFF".$q2; + $string2 .= "anchor".$q1.$node->{'anchor'}.$q2; + if ($node->{'fontStyle'}) + {$string2 .= "fontStyle".$q1.$node->{'fontStyle'}.$q2;} + $string2 = "LabelGraphics [ ".$string2." ]"; + + my $string = ""; + $string .= "id ".$node->{'ID'}." "; + $string .= "label".$q1.$node->{'label'}.$q2; + if ($node->{'isGroup'}) + {$string .= "isGroup ".$node->{'isGroup'}." ";} + if (defined $node->{'gid'} and length($node->{'gid'}) > 0) + {$string .= "gid ".$node->{'gid'}." ";} + + my $string3 = ''; + if(defined $node->{'embed'}) + { + my $somegraph = $node->{'embed'}; + my $type = ref $somegraph; + if($type eq 'StructureGraph') + { + if($somegraph->{'Type'} eq 'Rule') + {$string3 = toGML_rule_operation($somegraph);} + else + {$string3 = toGML_pattern($somegraph);} + } + elsif($type eq 'NetworkGraph') + { $string3 = toGML_rule_network($somegraph);} + } + + my $str = join(" ",($string,$string1,$string2,$string3)); + my $str2= "node [\n".$str."\n ]"; + #$string = "node [".$string." ".$string1." ".$string2." ".$string2" ]"; + + push @nodestrings, $str2; + } + foreach my $edge(@edges) + { + my $string = ""; + my $string2 = ""; + $string2 .= "fill".$q1.$edge->{'fill'}.$q2; + my @temp = (0,1); + if ($edge->{'sourceArrow'} and $edge->{'targetArrow'}) + { + $string2 .= "arrow \"both\" "; + } + elsif($edge->{'sourceArrow'}) + { + $string2 .= "arrow \"first\" "; + } + elsif($edge->{'targetArrow'}) + { + $string2 .= "arrow \"last\" "; + } + if ($edge->{'sourceArrow'}) + { + if(!has(\@temp,$edge->{'sourceArrow'})) + { + $string2 .= "sourceArrow".$q1.$edge->{'sourceArrow'}.$q2; + } + } + if ($edge->{'targetArrow'}) + { + if(!has(\@temp,$edge->{'targetArrow'})) + { + $string2 .= "targetArrow".$q1.$edge->{'targetArrow'}.$q2; + } + } + if (defined $edge->{'width'}) + { + $string2 .= "width ".$edge->{'width'}." "; + } + $string2 = "graphics [ ".$string2." ]"; + $string .= "source ".$edge->{'source'}." "; + $string .= "target ".$edge->{'target'}." "; + $string = "edge [ ".$string." ".$string2." ]"; + push @edgestrings,$string; + } + + my $string = "graph\n[\n directed 1\n"; + $string .= join("\n",@nodestrings)."\n"; + $string .= join("\n",@edgestrings)."\n"; + $string .= "]\n"; + return $string; +} + +# toGML methods +sub toGML_rule_operation +{ + my $sg = shift @_; #imports a combined rule structure graph + + #this is a structure graph. + # could be pattern or a rule or combination of rules + my $type = $sg->{'Type'}; + my @nodelist = @{$sg->{'NodeList'}}; + + # remap all the ids to integers + my @idlist = map {$_->{'ID'}} @nodelist; + my %indhash = indexHash(\@idlist); + foreach my $node(@nodelist) { remapNode($node,\%indhash); } + + my @structnodes = grep ( { $_->{'Type'} ne 'BondState' and $_->{'Type'} ne 'GraphOp'} @nodelist); + my @gmlnodes = (); + foreach my $node(@nodelist) + { + my $id = $node->{'ID'}; + my $name = $node->{'Name'}; + my $type = $node->{'Type'}; + + # ignore if it is a bond with two parents + if ( $type eq 'BondState' and scalar @{$node->{'Parents'}} == 2) + { next; } + + my $gmlnode = initializeGMLNode($id,$name,$node); + my $isstruct = 1; + # treat rules + if ($type eq 'Rule') { $gmlnode->{'isGroup'} = 1; $isstruct = 0;} + # treat graph ops + if ($type eq 'GraphOp') + { + if ($name eq 'ChangeState') + { + my @parents = @{$node->{'Parents'}}; + my $parent = findNode(\@nodelist,$parents[0]); + my @grandparents = @{$parent->{'Parents'}}; + my $grandparent = $grandparents[0]; + $gmlnode->{'gid'} = $grandparents[0]; + } + else + { $gmlnode->{'gid'} = $node->{'Rule'}; } + $isstruct = 0; + } + # treat wildcard bonds + if ($type eq 'BondState') + { + $gmlnode->{'gid'} = $node->{'Rule'}; + $isstruct = 0; + } + + # remaining nodes are structural and nonbonds + if ($isstruct) + { + if ($node->{'Parents'}) + { + foreach my $parent_id(@{$node->{'Parents'}}) + { + $gmlnode->{'gid'} = $parent_id; + } + } + else + { + $gmlnode->{'gid'} = $node->{'Rule'}; + } + if (hasChildren(\@structnodes,$node)) + { + $gmlnode->{'isGroup'} = 1; + } + } + push @gmlnodes, $gmlnode; + } + + my @bondnodes = grep ( { $_->{'Type'} eq 'BondState' } @nodelist); + my @gmledges = (); + + # make edges for bonds + foreach my $node (@bondnodes) + { + my @parents = @{$node->{'Parents'}}; + my $source; + my $target; + # address wildcards + if (scalar @parents == 1) + { + $source = $node->{'ID'}; + $target = $parents[0]; + } + # ignore bonds that are made or removed + elsif ($node->{'Side'} eq 'both') + { + $source = $parents[0]; + $target = $parents[1]; + } + else {next;} + my $gmledge = initializeGMLEdge($source,$target); + push @gmledges,$gmledge; + } + + # make edges for edges adjacent to graph operation nodes + my @graphopnodes = grep ( { $_->{'Type'} eq 'GraphOp'} @nodelist); + foreach my $node (@graphopnodes) + { + my $name = $node->{'Name'}; + my $id = $node->{'ID'}; + my @parents = @{$node->{'Parents'}}; + my @c; + my @p; + my @consumed; + my @produced; + + if ($name eq 'ChangeState') + { + my @compstates = grep ( { $_->{'Type'} eq 'CompState' } @nodelist); + my @nodes = findNodes(\@compstates,\@parents); + @c = grep ( { $_->{'Side'} eq 'left' } @nodes); + @p = grep ( { $_->{'Side'} eq 'right' } @nodes); + } + + if ($name eq 'AddMol' or $name eq 'DeleteMol') + { + my @mols = grep ( { $_->{'Type'} eq 'Mol' } @nodelist); + my @nodes = findNodes(\@mols,\@parents); + @c = grep ( { $_->{'Side'} eq 'left' } @nodes); + @p = grep ( { $_->{'Side'} eq 'right' } @nodes); + } + + if ($name eq 'AddBond' or $name eq 'DeleteBond') + { + my @allbonds = grep ( { $_->{'Type'} eq 'BondState' } @nodelist); + my $bond = findNode(\@allbonds,$parents[0]); + my @comps = grep ( { $_->{'Type'} eq 'Comp' } @nodelist); + my @nodes = findNodes(\@comps, $bond->{'Parents'}); + if ($name eq 'DeleteBond') { @c = @nodes; } + if ($name eq 'AddBond') { @p = @nodes; } + } + + if (@c) { @consumed = map ($_->{'ID'},@c); } + if (@p) { @produced = map ($_->{'ID'},@p); } + + foreach my $id2(@consumed) + { + my $gmledge = initializeGMLEdge($id2,$id,1); + push @gmledges,$gmledge; + } + + foreach my $id2(@produced) + { + my $gmledge = initializeGMLEdge($id,$id2,1); + push @gmledges,$gmledge; + } + } + + # styling + my %stylemap = ('Rule'=>1,'Pattern'=>1, 'Mol'=>2, 'Comp'=>3, + 'BondState'=>3, 'CompState'=>4, 'GraphOp'=>5 ); + + foreach my $node(@gmlnodes) + { + my $object = $node->{'object'}; + my $type = $object->{'Type'}; + styleNode($node,$stylemap{$type}); + } + + foreach my $edge(@gmledges) + { + styleEdge($edge); + } + + my $gmlgraph = GMLGraph->new(); + $gmlgraph->{'Nodes'} = \@gmlnodes; + $gmlgraph->{'Edges'} =\@gmledges; + return printGML($gmlgraph); +} + +sub toGML_pattern +{ + my $sg = shift @_; #imports a rule pattern graph + my @nodelist = @{$sg->{'NodeList'}}; + #remap all ids to integers + my @idlist = map{$_->{'ID'}} @nodelist; + my %indhash = indexHash(\@idlist); + foreach my $node(@nodelist) { remapNode($node,\%indhash); } + my @structnodes = grep ( + { $_->{'Type'} ne 'BondState' + and $_->{'Type'} ne 'Rule' + and $_->{'Type'} ne 'Pattern'} @nodelist); + #print scalar @nodelist; print "\n"; + #print scalar @structnodes; print "\n"; + + my @gmlnodes = (); + foreach my $node(@nodelist) + { + my $id = $node->{'ID'}; + my $name = $node->{'Name'}; + my $type = $node->{'Type'}; + + # ignore if it is a bond with two parents + if ( $type eq 'BondState' and scalar @{$node->{'Parents'}} == 2) + { next; } + + my $gmlnode = initializeGMLNode($id,$name,$node); + my $isstruct = 1; + + # treat wildcard bonds + if ($type eq 'BondState') + { + my @comps = @{$node->{'Parents'}}; + my $comp = findNode(\@nodelist,$comps[0]); + my @mols = @{$comp->{'Parents'}}; + my $mol = findNode(\@nodelist,$mols[0]); + if(defined $mol->{'Parents'}) + { + my @sp = @{$mol->{'Parents'}}; + $gmlnode->{'gid'} = $sp[0]; + } + $isstruct = 0; + } + if ($isstruct) + { + if ($node->{'Parents'}) + { + foreach my $parent_id(@{$node->{'Parents'}}) + { + $gmlnode->{'gid'} = $parent_id; + } + } + if (hasChildren(\@structnodes,$node)) + { + $gmlnode->{'isGroup'} = 1; + } + } + push @gmlnodes, $gmlnode; + } + + my @gmledges = (); + # draw the bonds + my @bondnodes = grep ( { $_->{'Type'} eq 'BondState' } @nodelist); + foreach my $node(@bondnodes) + { + my @parents = @{$node->{'Parents'}}; + my $source; + my $target; + if (scalar @parents == 1) + { + $source = $node->{'ID'}; + $target = $parents[0]; + } + else + { + $source = $parents[0]; + $target = $parents[1]; + } + my $gmledge = initializeGMLEdge($source,$target); + push @gmledges,$gmledge; + + } + # draw edges to rules + + + my %stylemap = ('Rule'=>5,'Pattern'=>1, 'Mol'=>2, 'Comp'=>3, + 'BondState'=>3, 'CompState'=>4 ); + foreach my $node(@gmlnodes) + { + my $object = $node->{'object'}; + my $type = $object->{'Type'}; + styleNode($node,$stylemap{$type}); + } + + foreach my $edge(@gmledges) + { + styleEdge($edge); + } + + my $gmlgraph = GMLGraph->new(); + $gmlgraph->{'Nodes'} = \@gmlnodes; + $gmlgraph->{'Edges'} =\@gmledges; + return printGML($gmlgraph); + +} +sub toGML_rule_pattern +{ + my $sg = shift @_; #imports a rule pattern graph + my @nodelist = @{$sg->{'NodeList'}}; + #remap all ids to integers + my @idlist = map{$_->{'ID'}} @nodelist; + my %indhash = indexHash(\@idlist); + foreach my $node(@nodelist) { remapNode($node,\%indhash); } + my @structnodes = grep ( + { $_->{'Type'} ne 'BondState' + and $_->{'Type'} ne 'Rule' + and $_->{'Type'} ne 'Pattern'} @nodelist); + #print scalar @nodelist; print "\n"; + #print scalar @structnodes; print "\n"; + + my @gmlnodes = (); + foreach my $node(@nodelist) + { + my $id = $node->{'ID'}; + my $name = $node->{'Name'}; + my $type = $node->{'Type'}; + + # ignore if it is a bond with two parents + if ( $type eq 'BondState' and scalar @{$node->{'Parents'}} == 2) + { next; } + + my $gmlnode = initializeGMLNode($id,$name,$node); + my $isstruct = 1; + + # treat patterns + if ($type eq 'Pattern') + { + $gmlnode->{'isGroup'} = 1; + #$gmlnode->{'gid'} = $node->{'Rule'}; + $isstruct = 0; + } + + # treat wildcard bonds + if ($type eq 'BondState') + { + my @comps = @{$node->{'Parents'}}; + my $comp = findNode(\@nodelist,$comps[0]); + my @mols = @{$comp->{'Parents'}}; + my $mol = findNode(\@nodelist,$mols[0]); + my @sp = @{$mol->{'Parents'}}; + $gmlnode->{'gid'} = $sp[0]; + $isstruct = 0; + } + if ($isstruct) + { + if ($node->{'Parents'}) + { + foreach my $parent_id(@{$node->{'Parents'}}) + { + $gmlnode->{'gid'} = $parent_id; + } + } + if (hasChildren(\@structnodes,$node)) + { + $gmlnode->{'isGroup'} = 1; + } + } + push @gmlnodes, $gmlnode; + } + + my @gmledges = (); + # draw the bonds + my @bondnodes = grep ( { $_->{'Type'} eq 'BondState' } @nodelist); + foreach my $node(@bondnodes) + { + my @parents = @{$node->{'Parents'}}; + my $source; + my $target; + if (scalar @parents == 1) + { + $source = $node->{'ID'}; + $target = $parents[0]; + } + else + { + $source = $parents[0]; + $target = $parents[1]; + } + my $gmledge = initializeGMLEdge($source,$target); + push @gmledges,$gmledge; + + } + # draw edges to rules + + my @rulenodes = grep ( { $_->{'Type'} eq 'Rule' } @nodelist); + my @patterns = grep ( { $_->{'Type'} eq 'Pattern' } @nodelist); + foreach my $rule(@rulenodes) + { + #find the participating species + my $id = $rule->{'ID'}; + my @participating = grep ( { $_->{'Rule'} eq $id } @patterns); + my @reac = grep ( { index($_->{'Name'},'R')==0 } @participating); + my @prod = grep ( { index($_->{'Name'},'P')==0} @participating); + my $targetarrow = 1; + my $sourcearrow = $rule->{'Reversible'} ? 1 : 0; + foreach my $patt(@reac) + { + my $source = $patt->{'ID'}; + my $target = $id; + my $gmledge = initializeGMLEdge($source,$target,$targetarrow,$sourcearrow); + push @gmledges,$gmledge; + } + foreach my $patt(@prod) + { + my $source = $id; + my $target = $patt->{'ID'}; + my $gmledge = initializeGMLEdge($source,$target,$targetarrow,$sourcearrow); + push @gmledges,$gmledge; + } + } + + my %stylemap = ('Rule'=>5,'Pattern'=>1, 'Mol'=>2, 'Comp'=>3, + 'BondState'=>3, 'CompState'=>4 ); + foreach my $node(@gmlnodes) + { + my $object = $node->{'object'}; + my $type = $object->{'Type'}; + styleNode($node,$stylemap{$type}); + } + + foreach my $edge(@gmledges) + { + styleEdge($edge); + } + + my $gmlgraph = GMLGraph->new(); + $gmlgraph->{'Nodes'} = \@gmlnodes; + $gmlgraph->{'Edges'} =\@gmledges; + return printGML($gmlgraph); + +} + + +sub toGML_rule_network +{ + my $bpg = shift @_; + my $collapsed = $bpg->{'Collapsed'}; + my $embed = @_ ? shift @_ : 0; + + + #my @groups = (); + #my @groups = @_ ? @{shift @_} : (); + #my $closed = @_ ? shift @_ : 0; + + my @nodelist = @{$bpg->{'NodeList'}}; + my @edgelist = @{$bpg->{'EdgeList'}}; + my %nodetype = %{$bpg->{'NodeType'}}; + + my @gmlnodes = (); + + # processing node classes + my %gidhash; + my %isgroup; + my @classnodes; + my @classed; + my %classes; + if (defined $bpg->{'NodeClass'}) + { + %classes = %{$bpg->{'NodeClass'}}; + @classnodes = uniq(values %classes); + push @nodelist, @classnodes; + @classed = uniq(keys %classes); + foreach my $item(@classed) + { + my $type = $nodetype{$item}; + my $grp = $classes{$item}; + $nodetype{$grp} = ($type eq 'Rule') ? 'RuleGroup' : 'PatternGroup'; + } + } + my %nodetypeorder = ( 'AtomicPattern' => 0, 'Rule' => 1, 'PatternGroup' => 2, 'RuleGroup' => 3); + my @nodelist2 = sort { $nodetypeorder{$nodetype{$a}} <=> $nodetypeorder{$nodetype{$b}} || $a cmp $b } @nodelist; + #print join "\n",@nodelist2;exit; + my %indhash = indexHash( [@nodelist2] ); + foreach my $node(@nodelist2) + { + my $id = $indhash{$node}; + my $name = prettify($node); + my $gmlnode = initializeGMLNode($id,$name,$node); + $gmlnode->{'gid'} = $indhash{$classes{$node}} if (has(\@classed,$node)==1); + $gmlnode->{'isGroup'} = 1 if (has(\@classnodes,$node)==1); + styleNode2($gmlnode); + styleNode2($gmlnode,$nodetype{$node},'color'); + if((defined $collapsed and $collapsed == 1) or has(['Rule','AtomicPattern'],$nodetype{$node}) ) + { + styleNode2($gmlnode,$nodetype{$node},'shape'); + } + if($embed and ($nodetype{$node} eq 'AtomicPattern') and $node =~ /\(/) + { + $gmlnode->{'anchor'} = "t"; + my $psg = stringToPatternStructureGraph($node,0); + $gmlnode->{'embed'} = $psg; + } + push @gmlnodes, $gmlnode; + } + + my @gmledges = (); + foreach my $edge( @edgelist ) + { + my @splits = split(":",$edge); + my $source = $indhash{$splits[0]}; + my $target = $indhash{$splits[1]}; + my $type = $splits[2]; + my $gmledge = initializeGMLEdge($source,$target,"","",$edge); + styleEdge2($gmledge,$type); + push @gmledges,$gmledge; + } + + my $gmlgraph = GMLGraph->new(); + $gmlgraph->{'Nodes'} = \@gmlnodes; + $gmlgraph->{'Edges'} =\@gmledges; + return printGML($gmlgraph); + +} + +sub toGML_process +{ + my $pg = shift @_; + my $embed = (defined $pg->{'Embed'}); + + my %indhash = indexHash( $pg->{'Processes'} ); + + my @gmlnodes; + foreach my $r(@{$pg->{'Processes'}}) + { + my $id = $indhash{$r}; + my $name = $pg->{'Names'}->{$r}; + my $gmlnode = initializeGMLNode($id,$name,$r); + styleNode2($gmlnode); + if($embed) + { + $gmlnode->{'anchor'} = "t"; + $gmlnode->{'embed'} = $pg->{'Embed'}->{$r}; + } + push @gmlnodes,$gmlnode; + } + + my @gmledges; + foreach my $edge(@{$pg->{'Edges'}}) + { + my ($r1,$r2) = split(" ",$edge); + my $source = $indhash{$r1}; + my $target = $indhash{$r2}; + my $gmledge = initializeGMLEdge($source,$target,"","",$edge); + styleEdge2($gmledge,'Process'); + push @gmledges,$gmledge; + + } + + my $gmlgraph = GMLGraph->new(); + $gmlgraph->{'Nodes'} = \@gmlnodes; + $gmlgraph->{'Edges'} =\@gmledges; + return printGML($gmlgraph); +} + +sub toGML_process2 +{ + my $pg = shift @_; + my $embed = (defined $pg->{'Embed'}); + + #my %indhash = indexHash( $pg->{'Processes'} ); + + my @processes = @{$pg->{'Nodes'}}; + my @names = @{$pg->{'Names'}}; + my @gmlnodes; + foreach my $i(0..@processes-1) + { + #my $id = $i; + #my $name = $names[$i]; + my $name = @names ? $names[$i]: ''; + my $gmlnode = initializeGMLNode($i,$name,$processes[$i]); + styleNode2($gmlnode); + if($embed) + { + $gmlnode->{'anchor'} = "t"; + $gmlnode->{'embed'} = $pg->{'Embed'}->[$i]; + } + push @gmlnodes,$gmlnode; + } + + my @gmledges; + foreach my $edge(@{$pg->{'Edges'}}) + { + my ($i,$j) = split(" ",$edge); + my $source = $i; + my $target = $j; + my $gmledge = initializeGMLEdge($source,$target,"","",$edge); + styleEdge2($gmledge,'Process'); + push @gmledges,$gmledge; + + } + + my $gmlgraph = GMLGraph->new(); + $gmlgraph->{'Nodes'} = \@gmlnodes; + $gmlgraph->{'Edges'} =\@gmledges; + return printGML($gmlgraph); +} + +sub styleNode +{ + my $gmlnode = shift @_; + my $arg = @_ ? shift @_ : 0; + $gmlnode->{'hasOutline'} = 1; + # defaults + $gmlnode->{'type'} = "roundrectangle"; + $gmlnode->{'fill'} = "#FFFFFF"; + $gmlnode->{'outline'} = "#000000"; + if ($gmlnode->{'isGroup'}) {$gmlnode->{'anchor'} = "t";} + else {$gmlnode->{'anchor'} = "c";} + + # node, Rule, yED + if ($arg==1) { $gmlnode->{'outlineStyle'} = "dotted"; } + # node, Mol, yED + if ($arg==2) { $gmlnode->{'fontStyle'} = "bold"; $gmlnode->{'fill'} = "#D2D2D2"; } + # node, Comp/BondState, yED + if ($arg==3) { + #$gmlnode->{'fill'} = "#D2D2D2"; + $gmlnode->{'fill'} = "#FFFFFF"; } + # node, CompState, yED + if ($arg==4) { $gmlnode->{'fill'} = "#FFCC00"; } + # node, GraphOp, yED + if ($arg==5) + { + $gmlnode->{'fill'} = "#CC99FF"; + $gmlnode->{'type'} = 'hexagon'; + $gmlnode->{'fontStyle'} = 'italic'; + } + return; +} + +sub styleNode2 +{ + my $gmlnode = shift @_; + my $type = @_ ? shift @_ : undef; + my $property = @_ ? shift @_ : undef; + + my @props = qw(shape fill); + my @types =qw(Rule AtomicPattern RuleGroup PatternGroup); + my %keywords = ( 'shape'=>'type', 'color'=>'fill'); + + my %properties2 = + ( + 'Rule' => { 'shape' => 'hexagon', 'color' => '#bbb8f4' }, + 'AtomicPattern' => { 'shape' => 'roundrectangle', 'color' => '#fda7a9' }, + 'PatternGroup' => { 'shape' => 'roundrectangle', 'color' => '#fee4e5' }, + 'RuleGroup' => { 'shape' => 'hexagon', 'color' => '#eae9fb' }, + ); + + my %properties = + ( + 'Rule' => { 'shape' => 'hexagon', 'color' => '#bbb8f4' }, + 'AtomicPattern' => { 'shape' => 'roundrectangle', 'color' => '#f4bbb8' }, + 'PatternGroup' => { 'shape' => 'roundrectangle', 'color' => '#fee4e5' }, + 'RuleGroup' => { 'shape' => 'hexagon', 'color' => '#eae9fb' }, + ); + + if (defined $type and defined $property) + { + $gmlnode->{$keywords{$property}} = $properties{$type}->{$property}; + return; + } + + # defaults + $gmlnode->{'hasOutline'} = 1; + $gmlnode->{'type'} = "roundrectangle"; + $gmlnode->{'fill'} = "#FFFFFF"; + $gmlnode->{'outline'} = "#000000"; + if ($gmlnode->{'isGroup'}) {$gmlnode->{'anchor'} = "t";} + else {$gmlnode->{'anchor'} = "c";} + + return; +} + +sub styleEdge2 +{ + my $gmledge = shift @_; + my $type = @_ ? shift @_: undef; + my %properties = + ( + 'Reactant' => {'color'=>'#5e3c58','source'=>1,'target'=>0,'width'=>1}, + 'Product' => {'color'=>'#5e3c58','source'=>0,'target'=>1,'width'=>1}, + 'Wildcard' => {'color'=>'#5e3c58','source'=>1,'target'=>0,'width'=>1}, + 'Context' => {'color'=>'#798e87','source'=>1,'target'=>0,'width'=>1}, + 'Process' => {'color'=>'#000000','source'=>0,'target'=>1,'width'=>1}, + ); + my %keywords = ('color'=>'fill','source'=>'sourceArrow','target'=>'targetArrow','width'=>'width'); + + if(defined $type) + { + foreach my $prop(keys %keywords) + { + $gmledge->{$keywords{$prop}} = $properties{$type}->{$prop}; + } + } + return; + +} + +sub styleEdge +{ + my $gmledge = shift @_; + my $arg = @_ ? shift @_ : 0 ; + # defaults + $gmledge->{'fill'} = "#000000"; + return; +} + + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/NetworkGraph.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/NetworkGraph.pm new file mode 100644 index 000000000..7644d5505 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/NetworkGraph.pm @@ -0,0 +1,901 @@ +package Viz; +# pragmas +use strict; +use warnings; +no warnings 'redefine'; +# Perl Modules +use Class::Struct; +# BNG Modules +use Visualization::Viz; +use Visualization::StructureGraph; +use SpeciesGraph; + +struct NetworkGraph => +{ + 'NodeList' => '@', # array of strings + 'EdgeList' => '@', # array of strings + 'NodeType' => '%', # a hash indicating each node type + 'NodeClass' => '%', # a hash indicating equivalence class + 'Name' => '$', # a name which might come in handy to compare/combine rules + # of the form :: + # or ::Wildcard + 'Merged'=> 0, + 'Collapsed'=>0, + 'Filtered'=>0, + +}; +# is methods for checking +sub isWildcard{ return ($_[0] =~ /\!\+/) ? 1 : 0; } + +# basic make methods +sub makeAtomicPattern +{ + my @nodelist = @{shift @_}; + my $node = shift @_; + + my $type = $node->{'Type'}; + my $ap; + if ($type eq 'CompState') + { + my $comp = findNode(\@nodelist,${$node->{'Parents'}}[0]); + my $mol = findNode(\@nodelist,${$comp->{'Parents'}}[0]); + my $string = $mol->{'Name'}."(".$comp->{'Name'}."~".$node->{'Name'}.")"; + $ap = ($node->{'Name'} ne '?') ? $string : ""; + } + elsif ($type eq 'BondState') + { + my @comps = map (findNode(\@nodelist,$_), @{$node->{'Parents'}}) ; + my @mols = map (findNode(\@nodelist,${$_->{'Parents'}}[0]), @comps) ; + if (scalar @comps == 1) + { + # it's a wildcard + my $string = $mols[0]->{'Name'}."(".$comps[0]->{'Name'}."!".$node->{'Name'}.")"; + $ap = ($node->{'Name'} ne '?') ? $string : ""; + } + else + { + # it's a specified bond + my $string1 = $mols[0]->{'Name'}."(".$comps[0]->{'Name'}."!1)"; + my $string2 = $mols[1]->{'Name'}."(".$comps[1]->{'Name'}."!1)"; + $ap = join(".", sort {$a cmp $b} ($string1,$string2)); + } + } + elsif ($type eq 'Comp') + { + # return the unbound state + # is it really unbound? check it external to this method + my $mol = findNode(\@nodelist,${$node->{'Parents'}}[0]); + my $string = $mol->{'Name'}."(".$node->{'Name'}.")"; + $ap = $string; + } + elsif ($type eq 'Mol') + { + $ap = $node->{'Name'}; + } + return $ap; +} + +sub makeAtomicPatterns +{ + my $nodelist = shift @_; + my $nodes = shift @_; + my @aps = map { makeAtomicPattern($nodelist,$_)} @$nodes; + return @aps; +} + +sub makeTransformation +{ + my @nodelist = @{shift @_}; + my $node = shift @_; + my $type = $node->{'Type'}; + my $name = $node->{'Name'}; + my $arrow = "->"; + my $comma = ","; + my $tr; + if ($type ne 'GraphOp') { return undef; } + if ($name eq 'ChangeState') + { + my @comps = map (findNode(\@nodelist,$_), @{$node->{'Parents'}}); + my @left = grep( $_->{'Side'} eq 'left', @comps) ; + my @right = grep( $_->{'Side'} eq 'right', @comps) ; + my $leftstr = makeAtomicPattern(\@nodelist,$left[0]); + my $rightstr = makeAtomicPattern(\@nodelist,$right[0]); + $tr = $leftstr.$arrow.$rightstr; + } + elsif ($name eq 'AddBond') + { + my $bond = findNode(\@nodelist,${$node->{'Parents'}}[0]); + my @comps = map (findNode(\@nodelist,$_), @{$bond->{'Parents'}}); + my @leftstr = sort map ( makeAtomicPattern(\@nodelist,$_),@comps); + my $rightstr = makeAtomicPattern(\@nodelist,$bond); + $tr = join($comma,@leftstr).$arrow.$rightstr; + } + elsif ($name eq 'DeleteBond') + { + my $bond = findNode(\@nodelist,${$node->{'Parents'}}[0]); + # bond wildcards are also being deleted when molecules are deleted + # how do you transform them into processes? + # need to talk to bngdev + my @comps = map (findNode(\@nodelist,$_), @{$bond->{'Parents'}}); + if (scalar @comps == 1) { return ""; } + my @rightstr = sort map ( makeAtomicPattern(\@nodelist,$_),@comps); + my $leftstr = makeAtomicPattern(\@nodelist,$bond); + $tr = $leftstr.$arrow.join($comma,@rightstr); + } + elsif ($name eq 'AddMol') + { + my $mol = findNode(\@nodelist,${$node->{'Parents'}}[0]); + my $name = makeAtomicPattern(\@nodelist,$mol); + $tr = $arrow.$name; + } + elsif ($name eq 'DeleteMol') + { + # species deletion is interpreted as molecule deletion + # how to check? what to do? + my $mol = findNode(\@nodelist,${$node->{'Parents'}}[0]); + my $name = makeAtomicPattern(\@nodelist,$mol); + $tr = $name.$arrow; + } + return $tr; +} + +sub makeTransformationDeleteBond +{ + my @nodelist = @{shift @_}; + my $node = shift @_; + my $type = $node->{'Type'}; + my $name = $node->{'Name'}; + my $arrow = "->"; + my $comma = ","; + my $tr; + if ($name eq 'DeleteBond') + { + my $bond = findNode(\@nodelist,${$node->{'Parents'}}[0]); + my @comps = grep {$_->{'Side'} eq 'both'} map (findNode(\@nodelist,$_), @{$bond->{'Parents'}}); + my @rightstr = sort map ( makeAtomicPattern(\@nodelist,$_),@comps); + my $leftstr = makeAtomicPattern(\@nodelist,$bond); + $tr = $leftstr.$arrow.join($comma,@rightstr); + } + return $tr; + +} + +sub makeEdge +{ + my %shortname = ( 'r'=>"Reactant", 'p'=>"Product", 'c'=>"Context", 's'=>"Syndel", 'w'=>"Wildcard", 'pp'=>"ProcessPair", 'co'=>"Cotransform", 'os'=>"Onsite" ); + + my $node1 = shift @_; + my $node2 = shift @_; + my $rel = $shortname{shift @_}; + + my $string = $node1.":".$node2.":".$rel; + return $string; + +} + +# print for sanity check +sub printNetworkGraph +{ + my $bpg = shift @_; + my @nodelist = @{$bpg->{'NodeList'}}; + my %nodetype = %{$bpg->{'NodeType'}}; + + #get atomic patterns + my @ap = grep { $nodetype{$_} eq 'AtomicPattern' } @nodelist; + # get binding sites + my @bs = sort {$a cmp $b} grep { $_ !~ /~/ and $_ !~ /\!/ } @ap; + # get internal states + my @is = sort {$a cmp $b} grep {$_ =~ /~/ } @ap; + # get bonds + my @bonds = sort {$a cmp $b} grep { $_ =~ /\!/ and $_ !~ /\!\+/ } @ap; + # wildcards + my @wc = sort {$a cmp $b} grep { $_ =~ /\!\+/ } @ap; + # rules + my @rules = sort {$a cmp $b} grep { $nodetype{$_} eq 'Rule' } @nodelist; + # groups + my %classes; + if(defined $bpg->{'NodeClass'}) {%classes = %{$bpg->{'NodeClass'}};} + + my @rulegroups; + my @patterngroups; + if($bpg->{'Collapsed'}==1) + { + @rulegroups = grep {$nodetype{$_} eq 'RuleGroup'} @nodelist; + @patterngroups = grep {$nodetype{$_} eq 'PatternGroup'} @nodelist; + } + else + { + my @classedrules = grep {$nodetype{$_} eq 'Rule'} keys %classes; + @rulegroups = map + { + my $x = $_; + $x.":".join(" ", + sort {$a cmp $b} + grep {$classes{$_} eq $x} @classedrules + ); + } + sort {$a cmp $b} + uniq( map $classes{$_}, @classedrules); + my @classedpatterns = grep {$nodetype{$_} eq 'AtomicPattern'} keys %classes; + @patterngroups = map + { + my $x = $_; + $x.":".join(" ", + sort {$a cmp $b} + grep {$classes{$_} eq $x} @classedpatterns + ); + } + sort {$a cmp $b} + uniq( map $classes{$_}, @classedpatterns); + } + + + my @str; + if(@bs) { push @str,"Binding Sites:\n".join("\n",@bs)."\n"; } + if(@is) { push @str,"Internal States:\n".join("\n",@is)."\n"; } + if(@bonds) { push @str,"Bonds:\n".join("\n",@bonds)."\n"; } + if(@wc) { push @str,"Wildcards:\n".join("\n",@wc)."\n"; } + if(@rules) { push @str,"Rules:\n".join("\n",@rules)."\n"; } + #if(@groups) + # { + # my @grpstrs = map {$names[$_].":".join(" ",@{$groups[$_]}) } 0..@groups-1; + # push @str,"Groups:\n".join("\n",@grpstrs)."\n"; + # } + if(@patterngroups) { push @str,"Pattern Groups:\n".join("\n",@patterngroups)."\n"; } + if(@rulegroups) { push @str,"Rule Groups:\n".join("\n",@rulegroups)."\n"; } + + my @edgelist = @{$bpg->{'EdgeList'}}; + my @reac = sort {$a cmp $b} map {$_ =~ /(.*:.*):.*/} grep {$_ =~ /Reactant$/} @edgelist; + my @prod = sort {$a cmp $b} map {$_ =~ /(.*:.*):.*/} grep {$_ =~ /Product$/} @edgelist; + my @context = sort {$a cmp $b} map {$_ =~ /(.*:.*):.*/} grep {$_ =~ /Context$/} @edgelist; + my @wildcards = sort {$a cmp $b} map {$_ =~ /(.*:.*):.*/} grep {$_ =~ /Wildcard$/} @edgelist; + + if(@reac) { push @str,"Reactant Relationships:\n".join("\n",@reac)."\n"; } + if(@prod) { push @str,"Product Relationships:\n".join("\n",@prod)."\n"; } + if(@context) { push @str,"Context Relationships:\n".join("\n",@context)."\n"; } + if(@wildcards) { push @str,"Wildcard Relationships:\n".join("\n",@wildcards)."\n"; } + + return join("\n",@str); +} +# text cleaning for atomic patterns and transformations +sub prettify +{ + my $string = shift @_; + my $arrow = '->'; + #print ($string, $string =~ /$arrow/, "\n"); + # check if it is a transformation + if ($string =~ /$arrow/) + { + # see if arrow has spaces already + if ($string =~ /\b$arrow\b/) { return $string;} + else + { + my @splits = split $arrow,$string; + if (scalar @splits == 1) { push @splits,"0"; } + elsif (length $splits[0] == 0) { $splits[0]="0";} + return join(" -> ",map prettify($_), @splits); + } + } + my $comma = ','; + if ($string =~ /$comma/) + { + if ($string =~ /\b$comma\b/) { return $string; } + else + { + my @splits = split $comma,$string; + return join(" , ", @splits); + } + } + if ($string =~ /$0^/) { return $string; } + #if ($string =~ /\(/) { return $string; } + #else { return $string."\(\)"; } + return $string; +} + +sub unprettify +{ + my $string = shift @_; + $string =~ s/\s//g; + $string =~ s/\(\)//g; + $string =~ s/^0//g; + $string =~ s/0$//g; + return $string; +} + + + + +sub combine3 +{ + my @bpgs = @{shift @_}; + my @nodelist = (); + my @edgelist = (); + my %nodetype; + foreach my $bpg(@bpgs) + { + push @nodelist, @{$bpg->{'NodeList'}}; + push @edgelist, @{$bpg->{'EdgeList'}}; + foreach my $node( keys %{$bpg->{'NodeType'}} ) + { + $nodetype{$node} = $bpg->{'NodeType'}->{$node}; + } + + } + my $bpg = NetworkGraph->new(); + $bpg->{'NodeList'} = [uniq(@nodelist)]; + $bpg->{'EdgeList'} = [uniq(@edgelist)]; + $bpg->{'NodeType'} = \%nodetype; + return $bpg; +} +sub addWildcards +{ + my $bpg = shift @_; + my @nodelist = @{$bpg->{'NodeList'}}; + my %nodetype = %{$bpg->{'NodeType'}}; + + my @ap = grep {$nodetype{$_} eq 'AtomicPattern'} @nodelist; + my @wildcards = grep (isWildcard($_), @ap); + my @notwildcards = grep (!isWildcard($_), @ap); + + foreach my $wc(@wildcards) + { + my @splits = split '\+', $wc; + my $string = $splits[0]; + + my @matches = grep(index($_, $string) != -1, @notwildcards); + foreach my $match(@matches) + { + my $edge = makeEdge($wc,$match,'w'); + push @{$bpg->{'EdgeList'}},$edge; + } + } + return; +} + +# get methods +sub getReactantsProducts +{ + my $in = shift @_; + my $string = unprettify($in); + my @splits = split '->',$string; + my @reac = (); + my @prod = (); + if (scalar @splits == 1) { @reac = ($splits[0]); } + elsif (length $splits[0] == 0) { @prod = ($splits[1]); } + else { @reac = split ',',$splits[0]; @prod = split ',',$splits[1]; } + return (\@reac,\@prod); +} + +sub getStructures +{ + my @nodelist = @{shift @_}; + my %structures = ('Mol'=>1,'Comp'=>1,'CompState'=>1,'BondState'=>1,'GraphOp'=>0,'Rule'=>0); + my @nodes = grep( $structures{$_->{'Type'}}==1, @nodelist); + return @nodes; +} +sub getContext +{ + my @nodelist = @{shift @_}; + my @exclude = (); + if (@_) { @exclude = @{shift @_} }; + my @exclude_ids = (); + foreach my $exc (@exclude) + { + my @x = @$exc; + my $y = shift @x; + push @exclude_ids, map $_->{'ID'}, @x; + } + #print scalar @exclude_ids; + my @nodes_struct = getStructures(\@nodelist); + my @nodes = hasSide(\@nodes_struct,'both'); + my @context = (); + + # comp states + my @compstates = grep has(\@exclude_ids,$_->{'ID'})==0, + hasType(\@nodes,'CompState'); + if (@compstates) + { + foreach my $node(@compstates) + { + my $string = makeAtomicPattern(\@nodes_struct,$node); + if ($string) { push @context,$string;} + } + } + + # bond states + my @bondstates = grep has(\@exclude_ids,$_->{'ID'})==0, + hasType(\@nodes,'BondState'); + foreach my $node(@bondstates) + { + my $string = makeAtomicPattern(\@nodes_struct,$node); + if ($string) { push @context,$string;} + } + + # unbound states + my @comps = grep has(\@exclude_ids,$_->{'ID'})==0, + hasType(\@nodes,'Comp'); + my %unbound; + foreach my $x(@comps) { $unbound{$x->{'ID'}}=1; } + my @allbonds = hasType(\@nodelist,'BondState'); + my @allbondparents; + foreach my $node(@allbonds) { push @allbondparents, @{$node->{'Parents'}}; } + foreach my $x(@allbondparents) { $unbound{$x}=0; } + foreach my $x(keys %unbound) + { + if ($unbound{$x}) + { + my $node = findNode(\@comps,$x); + push @context,makeAtomicPattern(\@nodes_struct,$node); + } + } + + # mol nodes that do not have any components (hence identified by only label) + my @mols = hasType(\@nodes,'Mol'); + my %havenocomps; + foreach my $x(@mols) { $havenocomps{$x->{'ID'}}=1; } + my @allcompparents; + foreach my $node(hasType(\@nodes,'Comp')) + { push @allcompparents, @{$node->{'Parents'}}; } + foreach my $x(@allcompparents) { $havenocomps{$x}=0; } + foreach my $x(keys %havenocomps) + { + if ($havenocomps{$x}) + { + my $node = findNode(\@mols,$x); + push @context,makeAtomicPattern(\@nodes_struct,$node); + } + } + + return @context; +} + +sub getSyndelContext +{ + my @nodelist = @{shift @_}; + my $op = shift @_; + + my $mol = findNode(\@nodelist,${$op->{'Parents'}}[0]); + + # get child components + my @allcomps = hasType(\@nodelist,'Comp'); + my @comps = grep (${$_->{'Parents'}}[0] eq $mol->{'ID'}, @allcomps); + my @comps_ids = map $_->{'ID'}, @comps; + + # get child component states + my @allcompstates = hasType(\@nodelist,'CompState'); + my @compstates = (); + foreach my $x(@allcompstates) + { + foreach my $y (@comps_ids) + { + if (${$x->{'Parents'}}[0] eq $y) { push @compstates,$x; } + } + } + + # get child bond states + my %unbound; + foreach my $y (@comps_ids) { $unbound{$y} = 1; } + + my @allbondstates = hasType(\@nodelist,'BondState'); + my @bondstates = (); + foreach my $x(@allbondstates) + { + my @parents = @{$x->{'Parents'}}; + foreach my $y (@comps_ids) + { + foreach my $z(@parents) + { + if ($y eq $z) + { + push @bondstates,$x; + $unbound{$z} = 0; + } + } + } + } + + my @unboundcomps = (); + foreach my $x(keys %unbound) + { + if ($unbound{$x}) + { + my $node = findNode(\@nodelist,$x); + push @unboundcomps, $node; + } + } + + my @syndelnodes = (@compstates,@bondstates,@unboundcomps); + my @syndel = (); + foreach my $node(@syndelnodes) { push @syndel, makeAtomicPattern(\@nodelist,$node); } + + return @syndel; +} + +sub getTransformations +{ + my $rsg = shift @_; + my @nodelist = @{$rsg->{'NodeList'}}; + my @graphop = hasType(\@nodelist,'GraphOp'); + my @tr = map {makeTransformation(\@nodelist,$_);} @graphop; + return @tr; +} +sub reverseTransformation +{ + my $tr = shift @_; #unprettified + my @splits = reverse split('->',prettify($tr)); + #my @splits2 = map ( join(',',sort split(',',$_ =~ s/\s//g)), @splits); + sub clean { $_ =~ s/\s//g; return $_; } + my @splits2 = map ( join(',',sort split(',',clean($_))), @splits); + my $tr2 = unprettify(join '->',@splits2 ); + return $tr2; +} + +sub stringToAtomicPattern +{ + my $pat = shift @_; + my $patstr = $pat; + my $sg = SpeciesGraph->new(); + my $err = SpeciesGraph::readString($sg,\$patstr); + my $psg = makePatternStructureGraph($sg); + my @nodes = @{$psg->{'NodeList'}}; + my @ap = uniq(makeAtomicPatterns(\@nodes,\@nodes)); + my @pats; + if($pat =~ /\!/ and $pat !~ /\!\+/) + { + @pats = grep { $_ =~ /\!/ } @ap; + } + elsif($pat =~ /\!\+/) + { + @pats = grep { $_ =~ /\!\+/ } @ap; + } + elsif($pat =~ /~/) + { + @pats = grep { $_ =~ /~/ } @ap; + } + elsif($pat =~ /\(.{1,}\)/) + { + @pats = grep { $_ =~ /\(.{1,}\)/ } @ap; + } + elsif($pat =~ /\(\)/) + { + @pats = @ap; + } + if (scalar @pats != 1) + { + return $pat; + } + return $pats[0]; +} + +# make graph methods +sub makeRuleNetworkGraph +{ + # from a rule structure graph + my $rsg = shift @_; + my $name = shift @_; + + my @nodelist = @{$rsg->{'NodeList'}}; + + my $bpg = NetworkGraph->new(); + $bpg->{'Name'} = $name; + + my @graphop = hasType(\@nodelist,'GraphOp'); + my @contexts = getContext(\@nodelist); + + # add node for rule + push @{$bpg->{'NodeList'}}, $name; + $bpg->{'NodeType'}->{$name} = 'Rule'; + + # add reactant and product edges + foreach my $op(@graphop) + { + my $tr = makeTransformation(\@nodelist,$op); + if($op->{'Name'} eq 'DeleteBond') + { + $tr = makeTransformationDeleteBond(\@nodelist,$op); + # bond deletion is treated here + # if there's a deletemol, AB -> A, then it shows only A as the product + # wildcard delete! if A!+ -> A, then this shows A as the product + } + + if(length $tr == 0) { next; } + my ($reac,$prod) = getReactantsProducts($tr); + push @{$bpg->{'NodeList'}}, @$reac, @$prod; + foreach my $reactant (@$reac) + { + if (length $reactant == 0) {next;} + my $edge = makeEdge($name,$reactant,'r'); + push @{$bpg->{'NodeList'}}, $reactant; + push @{$bpg->{'EdgeList'}}, $edge; + $bpg->{'NodeType'}->{$reactant} = 'AtomicPattern'; + + } + foreach my $product (@$prod) + { + if (length $product == 0) {next;} + my $edge = makeEdge($name,$product,'p'); + push @{$bpg->{'NodeList'}}, $product; + push @{$bpg->{'EdgeList'}}, $edge; + $bpg->{'NodeType'}->{$product} = 'AtomicPattern'; + } + } + # add context edges + foreach my $context(@contexts) + { + if (length $context == 0) {next;} + my $edge = makeEdge($name,$context,'c'); + push @{$bpg->{'NodeList'}}, $context; + push @{$bpg->{'EdgeList'}}, $edge; + $bpg->{'NodeType'}->{$context} = 'AtomicPattern'; + } + # add syndel edges + foreach my $op(@graphop) + { + if ($op->{'Name'} =~ /Mol/) + { + my $rel = ($op->{'Name'} =~ /Add/) ? 'p' : 'r'; + my @syndels = getSyndelContext(\@nodelist,$op); + foreach my $syndel(@syndels) + { + if (length $syndel == 0) {next;} + my $edge = makeEdge($name,$syndel,$rel); + push @{$bpg->{'NodeList'}}, $syndel; + push @{$bpg->{'EdgeList'}}, $edge; + $bpg->{'NodeType'}->{$syndel} = 'AtomicPattern'; + } + } + } + + uniqNetworkGraph($bpg); + addWildcards($bpg); + uniqNetworkGraph($bpg); + return $bpg; + +} + + +sub makeRuleNetworkGraph_simple +{ + my @nodes = @{shift @_}; + my @edges = @{shift @_}; + my %nodetype = %{shift @_}; + my $name = shift @_; + + my $bpg = NetworkGraph->new(); + $bpg->{'NodeType'} = \%nodetype; + $bpg->{'NodeList'} = \@nodes; + $bpg->{'EdgeList'} = \@edges; + $bpg->{'Name'} = $name; + return $bpg; + +} + +sub makeRuleNetworkGraphFromEdges +{ + my @edges = @{shift @_}; + my %nodetype = %{shift @_}; + my $name = shift @_; + + my @nodes = uniq(map {$_=~ /^(.*):(.*):.*/; ($1,$2);} @edges); + my %types; + updateDict(\%types,\%nodetype,\@nodes); + my $bpg = NetworkGraph->new(); + $bpg->{'NodeType'} = \%nodetype; + $bpg->{'NodeList'} = \@nodes; + $bpg->{'EdgeList'} = \@edges; + $bpg->{'Name'} = $name; + return $bpg; + +} + + +# do things to network graphs +sub uniqNetworkGraph +{ + my $bpg = shift(@_); + $bpg->{'NodeList'} = [uniq(@{$bpg->{'NodeList'}})]; + $bpg->{'EdgeList'} = [uniq(@{$bpg->{'EdgeList'}})]; + return; +} +sub mergeNetworkGraphs +{ + my @x = @_; + my $bpg = combine3(\@x); + uniqNetworkGraph($bpg); + addWildcards($bpg); + uniqNetworkGraph($bpg); + $bpg->{'Merged'} =1; + return $bpg; +} + +sub filterNetworkGraph +{ + # when $reverse is not mentioned, it simply removes the nodes that are + # included in @$filter from the bpg + # when $reverse eq 'reverse', it removes everything BUT those nodes + my $bpg = shift @_; + my $filter = shift @_; + my $reverse = @_ ? shift @_ : ''; + my $includegroups = @_ ? shift @_ : 0; + + my @nodelist = @{$bpg->{'NodeList'}}; + my @edgelist = @{$bpg->{'EdgeList'}}; + my %nodetype = %{$bpg->{'NodeType'}}; + + + if( $reverse eq 'reverse' ) + { + # this is if a reverse + my @filter2 = grep { has($filter,$_)==0; } @nodelist; + $filter = \@filter2; + } + + my @new_nodelist = grep { has($filter,$_)==0; } @nodelist; + my %new_nodetype = map { $_=>$nodetype{$_} } @new_nodelist; + + + my @removed_edges; + my @remove1 = grep { + my $x = $_; + $x =~ /.*:(.*):.*/; + has($filter,$1)==1; + } @edgelist; + my @remove2 = grep { + my $x = $_; + $x =~ /(.*):.*:.*/; + has($filter,$1)==1; + } @edgelist; + my @new_edgelist = grep { has([(@remove1,@remove2)],$_)==0;} @edgelist; + + my $bpg2 = NetworkGraph->new(); + $bpg2->{'NodeList'} = \@new_nodelist; + $bpg2->{'EdgeList'} = \@new_edgelist; + $bpg2->{'NodeType'} = \%new_nodetype; + $bpg2->{'Merged'} = $bpg->{'Merged'}; + $bpg2->{'Filtered'} = 1; + $bpg2->{'Collapsed'} = $bpg->{'Collapsed'}; + + if($includegroups and defined $bpg->{'NodeClass'}) + { + my %nodeclass = %{$bpg->{'NodeClass'}}; + my %new_nodeclass = map { $_=>$nodeclass{$_} } @new_nodelist; + $bpg2->{'NodeClass'} = \%new_nodeclass; + } + + return $bpg2; +} + +sub filterNetworkGraphByList +{ + my $bpg = shift @_; + my @items = @{shift @_}; + my $level = @_ ? shift @_ : 1; + + my @nodes = @{$bpg->{'NodeList'}}; + my @edges = @{$bpg->{'EdgeList'}}; + + for (my $i=1; $i<=$level; $i++) + { + my @items2=(); + foreach my $edge(@edges) + { + $edge =~ /(.*):(.*):.*/; + my $x = $1; my $y = $2; + next if(has(\@items,$x)==has(\@items,$y)); + if(has(\@items,$x)==0) { push @items2,$x; } + if(has(\@items,$y)==0) { push @items2,$y; } + #print scalar @items2;print "\n"; + } + push @items,uniq(@items2); + } + #print @items; + @items = uniq(@items); + my @remove = grep { has(\@items,$_)==0; } @{$bpg->{'NodeList'}}; + my $bpg2 = filterNetworkGraph($bpg,\@remove); + uniqNetworkGraph($bpg2); + if(defined $bpg->{'NodeClass'}) + { + my %classes; + updateDict(\%classes,$bpg->{'NodeClass'},$bpg2->{'NodeList'}); + $bpg2->{'NodeClass'} = \%classes; + } + return $bpg2; +} + +sub collapseNetworkGraph +{ + + my $bpg = shift @_; + my %classes = %{$bpg->{'NodeClass'}}; + + + my @classed = keys %classes; + my @edges = @{$bpg->{'EdgeList'}}; + + my @classed_rules = grep {$bpg->{'NodeType'}->{$_} eq 'Rule'} keys %classes; + my @classed_patterns = grep {$bpg->{'NodeType'}->{$_} eq 'AtomicPattern'} keys %classes; + my @rule_classes = uniq(map $classes{$_}, @classed_rules); + my @pattern_classes = uniq(map $classes{$_}, @classed_patterns); + + my @nodelist2; + my @edgelist2; + my %nodetype2; + foreach my $edge(@edges) + { + # deconstruct edge + $edge =~ /^(.*):(.*):(.*)$/; + my $x = $1; + my $y = $2; + my $z = $3; + + if(has([qw(Reactant Product Context)],$z) ) + { + if(has(\@classed_rules,$x)) { $x = $classes{$x}; } + if(has(\@classed_patterns,$y)) { $y = $classes{$y}; } + } + if($z eq 'Wildcard') + { + if(has(\@classed_patterns,$x)) { $x = $classes{$x}; }; + if(has(\@classed_patterns,$y)) { $y = $classes{$y}; }; + next if($x eq $y); + } + + #pushy stuff + push @nodelist2, $x; + push @nodelist2, $y; + push @edgelist2, join(":",($x,$y,$z)); + + if(has(\@rule_classes,$x)) { $nodetype2{$x} = 'RuleGroup'; } + elsif(has(\@pattern_classes,$x)) { $nodetype2{$x} = 'PatternGroup'; } + else {$nodetype2{$x} = $bpg->{'NodeType'}->{$x}; } + + if(has(\@pattern_classes,$y)) { $nodetype2{$y} = 'PatternGroup'; } + else {$nodetype2{$y} = $bpg->{'NodeType'}->{$y}; } + } + + @nodelist2= uniq(@nodelist2); + @edgelist2 = uniq(@edgelist2); + + + my $bpg2 = NetworkGraph->new(); + $bpg2->{'NodeList'} = \@nodelist2; + $bpg2->{'EdgeList'} = \@edgelist2; + $bpg2->{'NodeType'} = \%nodetype2; + $bpg2->{'Merged'} = $bpg->{'Merged'}; + $bpg2->{'Collapsed'} = 1; + + return $bpg2; +} + +sub updateDict +{ + my $update_this = shift @_; + my $update_using = shift @_; + my $update_list = shift @_; + + #my @keys1 = keys %{$update_this}; + my @keys2 = keys %{$update_using}; + my @common_keys = grep { has(\@keys2,$_) } @{$update_list}; + + map { $update_this->{$_} = $update_using->{$_} } @common_keys; + return; +} + +sub duplicateNetworkGraph +{ + my $bpg = shift @_; + my $bpg2 = NetworkGraph->new(); + + $bpg2->{'NodeList'} = \@{$bpg->{'NodeList'}}; + $bpg2->{'EdgeList'} = \@{$bpg->{'EdgeList'}}; + $bpg2->{'NodeType'} = \%{$bpg->{'NodeType'}}; + if(defined $bpg->{'NodeClass'}) + { $bpg2->{'NodeClass'} = \%{$bpg->{'NodeClass'}}; } + $bpg2->{'Merged'} = $bpg->{'Merged'}; + $bpg2->{'Collapsed'} = $bpg->{'Collapsed'}; + $bpg2->{'Filtered'} = $bpg->{'Filtered'}; + return $bpg2; + +} +1; + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/ProcessGraph.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/ProcessGraph.pm new file mode 100644 index 000000000..af0bccdaa --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/ProcessGraph.pm @@ -0,0 +1,584 @@ +package Viz; + +use strict; +use warnings; +no warnings 'redefine'; + +use Class::Struct; +use Visualization::NetworkGraph; +use Visualization::GML; + + +struct ProcessGraph => +{ + 'Processes' => '@', + 'Edges' => '@', + 'ReacProds' => '%', # to be deprecated + 'Names' => '%', + 'Embed' => '%', +}; + +struct ProcessGraph2 => +{ + 'Nodes'=> '@', + 'Edges'=> '@', + 'Embed'=> '@', + 'Names'=> '@', + +}; +sub initializeProcessGraph +{ + my $pg = ProcessGraph2->new(); + $pg->{'Nodes'} = shift @_; + $pg->{'Edges'} = shift @_; + if(@_) { $pg->{'Embed'} = shift @_; } + if(@_) { $pg->{'Names'} = shift @_; } + #else {my @x = @{$pg->{'Nodes'}}; $pg->{'Names'} = \@x;} + #print @{$pg->{'Names'}}; + return $pg; +} +sub printProcessGraph +{ + my $pg = shift @_; + my $str = (); + $str .= "Processes:\n"; + $str .= join "\n", map { $_.":".$pg->{'Names'}->{$_} } @{$pg->{'Processes'}}; + $str .= "\n"; + $str .= "Influences:\n"; + $str .= join "\n", @{$pg->{'Edges'}}; + return $str; + +} + +sub makeProcessGraph +{ + print "Building process graph for whole model.\n"; + my $bpg = shift @_; + + my $mergepairs = @_ ? shift @_ : 0; + my $embed = @_ ? shift @_ : 0; + + my @edges = @{$bpg->{'EdgeList'}}; + my @edges2; + + my @processes = grep {$bpg->{'NodeType'}->{$_} =~ /Rule/} @{$bpg->{'NodeList'}}; + my @wcs = uniq(map {$_ =~ /^(.*):.*:.*/; $1; } grep { $_ =~ /Wildcard/ } @edges); + + my %reacprod; + my %context; + my %reac; + my %prod; + map { my @x = (); $reacprod{$_} = \@x; } @processes; + map { my @x = (); $context{$_} = \@x; } @processes; + + foreach my $proc(@processes) + { + my $r = quotemeta $proc; + my @rps = uniq( map { $_ =~ /.*:(.*):.*/; $1; } + grep { $_ =~ /Reactant|Product/ } + grep {$_ =~ /^$r:/ } @edges ); + if(@wcs) { push @rps, getWCs(\@rps,\@wcs,\@edges); } + $reacprod{$proc} = \@rps; + + my @cont = uniq( map { $_ =~ /.*:(.*):.*/; $1; } + grep { $_ =~ /Context/ } + grep {$_ =~ /^$r:/ } @edges ); + $context{$proc} = \@cont; + } + foreach my $r1(@processes) + { + foreach my $r2(@processes) + { + if(has_overlap($reacprod{$r1},$context{$r2})) + { + push @edges2, join(" ",($r1,$r2)); + } + } + } + my %namesarr; + my %bpgs; + foreach my $proc(@processes) + { + my $r = quotemeta $proc; + my @reacs = sort {$a cmp $b} + uniq( map { $_ =~ /.*:(.*):.*/; $1; } + grep { $_ =~ /Reactant/ } + grep {$_ =~ /^$r:/ } @edges ); + $reac{$proc} = \@reacs; + + my @prods = sort {$a cmp $b} + uniq( map { $_ =~ /.*:(.*):.*/; $1; } + grep { $_ =~ /Product/ } + grep {$_ =~ /^$r:/ } @edges ); + $prod{$proc} = \@prods; + + my $namearr = [[$proc],\@reacs,\@prods]; + #my $name = $proc."\n:".join("+",@reacs)."->".join("+",@prods)." }"; + #my $name = make_name($namearr); + $namesarr{$proc} = $namearr; + + # building embed graph here + if($embed) + { + my @embed_edges = grep { $_ =~ /Reactant|Product/ } + grep {$_ =~ /^$r:/ } @edges ; + my @embed_nodes = uniq( map { $_ =~ /.*:(.*):.*/; $1; } @embed_edges); + push @embed_nodes,$proc; + my %embed_nodetype; + my %nodetype = %{$bpg->{'NodeType'}}; + @embed_nodetype { @embed_nodes } = @nodetype {@embed_nodes}; + my $bpg2 = makeRuleNetworkGraph_simple(\@embed_nodes,\@embed_edges,\%embed_nodetype,$proc); + $bpgs{$proc} = $bpg2; + } + } + + my %names; + map {$names{$_} = make_name($namesarr{$_});} @processes; + + my $pg = ProcessGraph->new(); + if($mergepairs==0) + { + $pg->{'Processes'} = \@processes; + #$pg->{'ReacProds'} = \%reacprod; + $pg->{'Names'} = \%names; + $pg->{'Edges'} = \@edges2; + if($embed) {$pg->{'Embed'} = \%bpgs;} + return $pg; + } + + # mergepairs needs to be done correctly! + my @procs = @processes; + my @pairs; + my @unpaired; + if($mergepairs==1) + { + # build pairs; + # get a process from the stack + my @stack = @processes; + + while(@stack) + { + my $proc1 = shift @stack; + my @stack2 = @stack; + my @stack3; + while(@stack2) + { + my $proc2 = shift @stack2; + if(is_reverse_of($reac{$proc1},$prod{$proc1},$reac{$proc2},$prod{$proc2})) + { + push @pairs, $proc1." ".$proc2; + #$pairs{$proc1} = $proc2; + last; + } + else + { + push @stack3,$proc2; + } + if(not @stack2) { push @unpaired,$proc1;} + } + @stack = (@stack2,@stack3); + } + } + + my @procs_p; + my @edges_p; + my %names_p; + my %embed_p; + my %remaphash; + my %bpgs_p; + foreach my $pair(@pairs) + { + my ($dom,$sub) = split(" ",$pair); + my $proc = join(",",($dom,$sub)); + push @procs_p, $proc; + $remaphash{$dom} = $proc; + $remaphash{$sub} = $proc; + + my @name_arr = @{$namesarr{$dom}}; + push2ref($name_arr[0],$sub); + my $name = make_name(\@name_arr); + $names_p{$proc} = $name; + if($embed) + { + my @bpgs2 = map {$bpgs{$_} } ($dom,$sub); + my $bpg = mergeNetworkGraphs(@bpgs2); + $bpgs_p{$proc} = $bpg; + } + } + foreach my $proc(@unpaired) + { + push @procs_p, $proc; + $remaphash{$proc} = $proc; + my $name = make_name($namesarr{$proc}); + $names_p{$proc} = $name; + if($embed) + { + $bpgs_p{$proc} = $bpgs{$proc}; + } + } + @edges_p =uniq( map + { + my @x = split(" ",$_); + join(" ",map {$remaphash{$_}} @x); + } @edges2); + + + $pg->{'Processes'} = \@procs_p; + #$pg->{'ReacProds'} = \%reacprod; + $pg->{'Names'} = \%names_p; + $pg->{'Edges'} = \@edges_p; + if($embed) {$pg->{'Embed'} = \%bpgs_p;} + return $pg; + +} + +sub reprocessWildcards +{ + my @edgelist = @{shift @_}; + my @wc_edges = grep {$_ =~ /.*:.*:Wildcard$/ } @edgelist ; + my @wcs = uniq (map {$_ =~ /^(.*):.*:.*/; $1; } @wc_edges); + my @other_edges = grep { not has(\@wc_edges,$_) } @edgelist; + + my @edges2; + foreach my $edge(@other_edges) + { + $edge =~ /^(.*):(.*):(.*)$/; + my ($rule,$pat,$rel) = ($1,$2,$3); + if($rel ne 'Context') { push @edges2,$edge; next;} + if(not has(\@wcs,$pat)) { push @edges2,$edge; next;} + + my @matches = uniq( map {$_ =~ /^.*:(.*):.*$/; $1;} grep {$_ =~ /^(.*):.*:.*$/; $1 eq $pat} @wc_edges); + foreach my $pat2(@matches) { push @edges2, join(":",($rule,$pat2,$rel)); } + } + return uniq(@edges2); +} + +sub makeProcessGraph2 +{ + my $bpg = shift @_; + my %nodetype = %{$bpg->{'NodeType'}}; + my @allnodes = @{$bpg->{'NodeList'}}; + my @alledges = reprocessWildcards($bpg->{'EdgeList'}); + + + my %args = %{shift @_}; + my @processgrps = (); + my $pg; + + if($args{'groups'}==0) + { + if($args{'mergepairs'}==0) + { + my @rules = grep { $nodetype{$_} eq 'Rule' } @allnodes; + my @reacprods = map [getRelationships(\@alledges,$_,['Reactant','Product'])], @rules; + my @contexts = map [getRelationship(\@alledges,$_,'Context')], @rules; + + my @processes = @rules; + my @relations = (); + foreach my $i(0..@processes-1) + { + foreach my $j($i..@processes-1) + { + if( has_overlap($reacprods[$i],$contexts[$j]) ) + { push @relations, join(" ",($i,$j));} + next if($i == $j); + if( has_overlap($reacprods[$j],$contexts[$i]) ) + { push @relations, join(" ",($j,$i));} + + } + } + @relations = uniq(@relations); + my @names = ($args{'embed'}==0) ? @processes : () x @processes; + $pg = initializeProcessGraph(\@processes,\@relations,[],\@names); + } + else + { + my @rules = grep { $nodetype{$_} eq 'Rule' } @allnodes; + # group rules and their reverses + my %revmap; + foreach my $rule(@rules) + { + # stupid naming conventions! + if($rule =~ /^(Rule[0-9]{.*})r$/) + { + my $pair = $1; + if(has(\@rules,$pair)) {$revmap{$rule} = $pair;} + } + elsif($rule =~ /^(.*)\(reverse\)$/) + { + my $pair = $1; + if(has(\@rules,$pair)) {$revmap{$rule} = $pair;} + } + } + my @paired = (keys %revmap,values %revmap); + my @stack = (); + foreach my $rule(@rules) + { + if(not has(\@paired,$rule)) { my @x = ($rule); push @stack, \@x;} + if(has([keys %revmap],$rule)) { push @stack, [$revmap{$rule},$rule]; } + } + + my @processes = @stack; + my @reacprods = map { + my @x = @$_; + my @y = map getRelationships(\@alledges,$_,['Reactant','Product']),@x; + \@y; + } @processes; + my @contexts = map { + my @x = @$_; + my @y = map getRelationship(\@alledges,$_,'Context'),@x; + \@y; + } @processes; + + my @relations = (); + foreach my $i(0..@processes-1) + { + foreach my $j($i..@processes-1) + { + if( has_overlap($reacprods[$i],$contexts[$j]) ) + { push @relations, join(" ",($i,$j));} + next if($i == $j); + if( has_overlap($reacprods[$j],$contexts[$i]) ) + { push @relations, join(" ",($j,$i));} + } + } + @relations = uniq(@relations); + + my @pr1 = map join(",",@$_), @processes; + my @names = ($args{'embed'}==0) ? @pr1 : () x @pr1; + $pg = initializeProcessGraph(\@processes,\@relations,[],\@names); + } + } + + if($args{'groups'}==1) + { + my @rules = grep { $nodetype{$_} eq 'Rule' } @allnodes; + my %nodeclass = %{$bpg->{'NodeClass'}}; + my %extended; + foreach my $node(@allnodes) + { + if(has([keys %nodeclass],$node)) { $extended{$node} = $nodeclass{$node}; } + else { $extended{$node} = $node; } + } + my @processes = uniq( map $extended{$_}, @rules); + my @reacprods = map { + my $p = $_; + my @x = grep {$extended{$_} eq $p} @rules; + my @y = map getRelationships(\@alledges,$_,['Reactant','Product']),@x; + my @z = uniq( map {$extended{$_}} @y ); + \@z; + } @processes; + my @contexts = map { + my $p = $_; + my @x = grep {$extended{$_} eq $p} @rules; + my @y = map getRelationship(\@alledges,$_,'Context'),@x; + my @z = uniq( map {$extended{$_}} @y ); + \@z; + } @processes; + + if($args{'mergepairs'}==0) + { + my @relations = (); + foreach my $i(0..@processes-1) + { + foreach my $j($i..@processes-1) + { + if( has_overlap($reacprods[$i],$contexts[$j]) ) + { push @relations, join(" ",($i,$j));} + next if($i == $j); + if( has_overlap($reacprods[$j],$contexts[$i]) ) + { push @relations, join(" ",($j,$i));} + } + } + @relations = uniq(@relations); + + #my @names = @processes; + my @names = ($args{'embed'}==0) ? @processes : () x @processes; + $pg = initializeProcessGraph(\@processes,\@relations,[],\@names); + } + else + { + my @procs2; + my @reacprods2; + my @contexts2; + my %merged; + @merged { 0..@processes-1 } = (0) x @processes; + foreach my $i(0..@processes-1) + { + next if ($merged{$i}==1); + my @rp1 = sort {$a cmp $b} uniq(@{$reacprods[$i]}); + foreach my $j(($i+1)..@processes-1) + { + my @rp2 = sort {$a cmp $b} uniq(@{$reacprods[$j]}); + if( arrayEquals(\@rp1,\@rp2) ) + { + push @procs2, [$processes[$i],$processes[$j]]; + push @reacprods2, \@rp1; + my @x = (@{$contexts[$i]},@{$contexts[$j]}); + push @contexts2,\@x; + $merged{$i} = 1; + $merged{$j} = 1; + } + } + if($merged{$i} == 0) + { + push @procs2, [$processes[$i]]; + push @reacprods2, \@rp1; + push @contexts2,[uniq(@{$contexts[$i]})]; + } + } + my @relations = (); + foreach my $i(0..@procs2-1) + { + foreach my $j($i..@procs2-1) + { + if( has_overlap($reacprods2[$i],$contexts2[$j]) ) + { push @relations, join(" ",($i,$j));} + next if($i == $j); + if( has_overlap($reacprods2[$j],$contexts2[$i]) ) + { push @relations, join(" ",($j,$i));} + } + } + @relations = uniq(@relations); + my @pr1 = map join(",",@$_), @procs2; + my @names = ($args{'embed'}==0) ? @pr1 : () x @pr1; + $pg = initializeProcessGraph(\@procs2,\@relations,[],\@names); + } + } + return $pg; +} + +sub embedProcessGraph +{ + my $pg = shift @_; + my $gr = shift @_; + my %args = %{shift @_}; + my $bpg = $gr->{'RuleNetworkCurrent'}; + my $bpg2; + #my $bpg2 = collapseNetworkGraph($bpg); + + my @nodes = @{$pg->{'Nodes'}}; + my @names = @{$pg->{'Names'}}; + my @embed = () x @nodes; + my $mergepairs = $args{'mergepairs'}; + my $groups = $args{'groups'}; + if($groups) {$bpg2 = collapseNetworkGraph($bpg);} + else {$bpg2 = $bpg;} + + my @reacprods = grep {$_ =~ /^.*:.*:(.*)/; has(['Reactant','Product'],$1);} + @{$bpg2->{'EdgeList'}}; + my @rsgs = map {@$_;} flat($gr->{'RuleStructureGraphs'}); + my @rnames = map {@$_;} flat($gr->{'RuleNames'}); + foreach my $i(0..@nodes-1) + { + my $node = $nodes[$i]; + my @arr = ($mergepairs==1) ? @$node : ($node); + if($groups==1) + { + my @edges = map { + my $x = $_; + grep {$_ =~ /^(.*):.*:.*/; $1 eq $x} + @reacprods + } @arr; + @edges = uniq(@edges); + $embed[$i] = makeRuleNetworkGraphFromEdges(\@edges,$bpg2->{'NodeType'},$names[$i]); + } + else + { + my @rsgs1 = map { + my $x = $_; + map {$rsgs[$_]} + grep {$rnames[$_] eq $x} 0..@rnames-1; + } @arr; + $embed[$i] = combine2(\@rsgs1); + } + } + $pg->{'Embed'} = \@embed; + return; +} +sub getRelationship +{ + my @edgelist = @{shift @_}; + my $node = shift @_; + my $reltype = shift @_; + + my @edges = grep { $_ =~ /.*:.*:(.*)$/; $1 eq $reltype} @edgelist; + my @arr1 = map { $_ =~ /^(.*):.*:.*$/; $1;} grep { $_ =~ /.*:(.*):.*$/; $1 eq $node} @edges; + my @arr2 = map { $_ =~ /.*:(.*):.*$/; $1;} grep { $_ =~ /^(.*):.*:.*$/; $1 eq $node} @edges; + return (@arr1,@arr2); +} + +sub getRelationships +{ + my $edgelist = shift @_; + my $node = shift @_; + my @reltypes = @{shift @_}; + my @arr = map {getRelationship($edgelist,$node,$_)} @reltypes; + return @arr; +} +sub is_reverse_of +{ + my @proc1_reac = sort {$a cmp $b} @{shift @_}; + my @proc1_prod = sort {$a cmp $b} @{shift @_}; + my @proc2_reac = sort {$a cmp $b} @{shift @_}; + my @proc2_prod = sort {$a cmp $b} @{shift @_}; + my $ret = 0; + $ret = 1 if(scalar @proc1_reac and arrayEquals(\@proc1_reac,\@proc2_prod)); + $ret = 1 if(scalar @proc1_prod and arrayEquals(\@proc1_prod,\@proc2_reac)); + return $ret; +} + +sub has_overlap +{ + my @x = @{shift @_}; + my @y = @{shift @_}; + my @z = grep {has(\@y,$_) } @x; + return (scalar(@z) > 0) ? 1: 0; +} +sub getWCs +{ + my @aps = @{shift @_}; + my @wcs = @{shift @_}; + my @edges = @{shift @_}; + my @rets = (); + foreach my $ap(@aps) + { + foreach my $wc(@wcs) + { + my $str = join(":",($wc,$ap,'Wildcard')); + my @matches = grep {$_ eq $str} @edges; + if(@matches) { push @rets,map {$_ =~ /^(.*):.*:.*/; $1; } @matches; } + } + } + return uniq(@rets); +} + +sub make_name +{ + my ($x,$y,$z) = @{shift @_}; + my @procs = @$x; + my @reac = sort {$a cmp $b} @$y; + my @prod = sort {$a cmp $b} @$z; + + my $str1 = join(",",@procs); + my $str2 = join("+",@reac); + my $str3 = join("+",@prod); + + my $arrow = (scalar @procs > 1) ? "<->" : "->"; + #return $str1."\n".$str2.$arrow.$str3; + return $str2.$arrow.$str3; +} + +sub arrayEquals +{ + my @arr1 = sort {$a cmp $b} @{shift @_}; + my @arr2 = sort {$a cmp $b} @{shift @_}; + + return 0 if (scalar @arr1 != scalar @arr2); + foreach my $i(0..@arr1-1) + { + return 0 if ($arr1[$i] ne $arr2[$i]); + } + return 1; +} +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/README b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/README new file mode 100644 index 000000000..b58eef82c --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/README @@ -0,0 +1,14 @@ +VISUALIZATION TOOL + +The visualize() action and the visualize.pl tool generate GML files. +They are best viewed using yEd Graph Editor available for free at +(http://www.yworks.com/en/products_yed_download.html). + +Using visualize.pl +------------------ +perl visualize.pl --bngl BNGL --type contactmap +perl visualize.pl --bngl BNGL --type [ruleviz_pattern|ruleviz_operation] +perl visualize.pl --bngl BNGL --type regulatory [--background] [--groups [--collapse]] + +For additional help, try: +perl visualize.pl --help \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/StructureGraph.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/StructureGraph.pm new file mode 100644 index 000000000..cec5cc8ce --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/StructureGraph.pm @@ -0,0 +1,661 @@ +package Viz; + +# pragmas +use strict; +use warnings; +# Perl Modules +use Class::Struct; +# BNG Modules +use SpeciesGraph; +#use Visualization::Viz; + +struct Node => +{ + 'Type' => '$', + #must be one of 'Mol', 'Comp', 'BondState', 'CompState', 'GraphOp', 'Rule' + 'Name' => '$', + 'ID' => '$', #only one id is used for each node + 'Parents' => '@', + 'Side' => '$', + 'Rule' => '$' +}; + +struct StructureGraph => { 'Type' => '$', 'NodeList' => '@' }; +# initializing methods +sub makeNode +{ + # input in this order Type, Name, ID, Parents, Side + # type and name are compulsory, rest are not + my $node = Node->new(); + $node->{'Type'} = shift @_; + $node->{'Name'} = shift @_; + $node->{'ID'} = @_ ? shift @_ : 0; + $node->{'Parents'} = @_ ? shift @_ : (); + $node->{'Side'} = @_ ? shift @_ : (); + return $node; +} + +sub makeStructureGraph +{ + # input is Type, NodeList + my $psg = StructureGraph->new(); + $psg->{'Type'} = $_[0]; + $psg->{'NodeList'} = $_[1]; + return $psg; +} +# print graph for sanity check +sub printNode +{ + my $node = $_; + my $string = $node->{'ID'}; + $string .= "\t\t"; + $string .= $node->{'Name'}; + if ($node->{'Parents'}) + { + $string .= "\t\t"; + $string .= "(".join(",",@{$node->{'Parents'}} ).")"; + } + + if ($node->{'Side'}) + { + $string .= "\t\t"; + $string .= $node->{'Side'}; + } + return $string; +} +sub printStructureGraph +{ + my $psg = shift @_; + my @string = map {printNode()} @{$psg->{'NodeList'}}; + return $psg->{'Type'}."\n".join("\n",@string); +} + +sub makePatternStructureGraph +{ + my $sg = shift @_; + my $index = @_ ? shift @_ : 0; # this is the index of the pattern in some list of patterns + + my @nodelist = (); + + if ( $sg->isNull() != 0) { return undef;} + + # Nodes for molecules, assigned the ID p.m, where p is the index of the pattern + # index must be passed to this method. + my $imol = 0; + foreach my $mol ( @{$sg->Molecules} ) + { + my $mol_id = $index.".".$imol; + push @nodelist, makeNode('Mol',$mol->Name,$mol_id); + + # Nodes for components, assigned the ID p.m.c + my $icomp = 0; + foreach my $comp( @{$mol->Components} ) + { + my $comp_id = $mol_id.".".$icomp; + my @parents = ($mol_id); + push @nodelist, makeNode('Comp',$comp->Name,$comp_id,\@parents); + + # Nodes for internal states, assigned the ID p.m.c.0 + if (defined $comp->State) + { + my $state_id = $comp_id.".0"; + my @parents = ($comp_id); + push @nodelist, makeNode('CompState',$comp->State,$state_id,\@parents); + } + + # Nodes for each wildcard bond (either !? or !+), assigned the ID p.m.c.1 + if (scalar @{$comp->Edges} > 0) + { + my $bond_state = ${$comp->Edges}[0]; + if ($bond_state =~ /^[\+\?]$/) + { + my $bond_id = $comp_id.".1"; + my @parents = ($comp_id); + push @nodelist, makeNode('BondState',$bond_state,$bond_id,\@parents); + } + } + $icomp++; + } + $imol++; + } + # Nodes for each specified bond, assigned the ID p.m1.c1.1, + # where m1.c1 and m2.c2 are the bonded components, sorted. + # specified bonds are all assigned the same name "+" + # only one id is used for each node + if (scalar @{$sg->Edges} > 0) + { + foreach my $edge (@{$sg->Edges}) + { + my @comps = sort split(/ /,$edge); + my $bond_id = $index.".".$comps[0].".1"; + my @parents = map {$index.".".$_} @comps; + push @nodelist, makeNode('BondState',"+",$bond_id,\@parents); + } + } + my $psg = makeStructureGraph('Pattern',\@nodelist); + #print $psg->printStructureGraph(); + return $psg; +} + +sub combine +{ +# appends an index to all nodes of each structure graph +# then combines the structure graphs + my @psg_list = @{shift @_}; + my $index = @_ ? shift @_ : "0"; + my $type = $psg_list[0]->{'Type'}; + my @nodelist = (); + + foreach my $i(0..@psg_list-1) + { + my $psg = $psg_list[$i]; + my @nodes = (); + if ($psg->{'NodeList'}) { push @nodes,@{$psg->{'NodeList'}} } ; + foreach my $node (@nodes) + { + my $id = $node->{'ID'}; + $node->{'ID'} = $index.".".$id; + if (defined $node->{'Parents'}) + { + my @parents_idlist = @{$node->{'Parents'}}; + my @parents_idlist_new = map {$index.".".$_} @parents_idlist; + $node->{'Parents'} = \@parents_idlist_new; + } + } + push @nodelist, @nodes; + } + my $psg1 = makeStructureGraph($type,\@nodelist); + return $psg1; +} +sub combine2 +{ +# trivially combines structure graphs + my @psg_list = @{shift @_}; + my $type = $psg_list[0]->{'Type'}; + my @nodelist = (); + + foreach my $i(0..@psg_list-1) + { + my $psg = $psg_list[$i]; + my @nodes; + if (defined $psg->{'NodeList'}) {@nodes = @{$psg->{'NodeList'}};} + if (@nodes) { push @nodelist, @nodes; } + } + my $psg1 = makeStructureGraph($type,\@nodelist); + return $psg1; +} + +sub hasType +{ + my @nodelist = @{shift @_}; + my $type = shift @_; + my @nodes = grep ( $_->{'Type'} eq $type, @nodelist); + return @nodes; +} +sub hasSide +{ + my @nodelist = @{shift @_}; + my $side = shift @_; + my @nodes = grep ( $_->{'Side'} eq $side, @nodelist); + return @nodes; +} +sub hasParent +{ + my @nodelist = @{shift @_}; + my $parent_id = shift @_; + my @nodes; + foreach my $node (@nodelist) + { + if ($node->{'Parents'}) + { + my @parents = @{$node->{'Parents'}}; + if (grep($_ eq $parent_id, @parents)) + {push @nodes, $node;} + } + } + return @nodes; +} + +sub hasParents +{ + my @nodelist = @{shift @_}; + my @parent_ids = @{shift @_}; + my @nodes; + @nodes = @nodelist; + foreach my $parent_id ( @parent_ids) + { + my @nodes2 = hasParent(\@nodes,$parent_id); + if (@nodes2) { @nodes = @nodes2; } + else { return (); } + } + return @nodes; +} +sub hasChildren +{ + my @nodelist = @{shift @_}; + my $node = shift @_; + my $id = $node->{'ID'}; + foreach my $n(@nodelist) + { + if ($n->{'Parents'}) + { + my @parents = @{$n->{'Parents'}}; + foreach my $p(@parents) + { + if ($p eq $id) { return 1;} + } + } + } + return 0; +} + +sub findNode +{ + my @nodelist = @{shift @_}; + my $idcheck = shift @_; + my @nodes = grep ($_->{'ID'} eq $idcheck,@nodelist); + if (@nodes) {return $nodes[0];} + return 0; +} +sub findNodes +{ + my @nodelist = @{shift @_}; + my @idlist = @{shift @_}; + my @nodes; + foreach my $idcheck(@idlist) + { + my $node = findNode(\@nodelist,$idcheck); + if ($node) { push @nodes, $node;} + } + return @nodes; +} + +# methods for rule structure graphs +sub makeRuleStructureGraph +{ + # Get rule reactants and products and map + my $rr = shift @_; + my $index = @_ ? shift @_ : "0"; + #my $name = @_ ? shift @_ : "0"; + my $name = $rr->Name; + + #print $rr->toString(); + my @reac = @{$rr->Reactants}; + my @prod= @{$rr->Products}; + my %mapf = %{$rr->MapF}; + my %mapr = %{$rr->MapR}; + + # the correspondence hash needs to be modified to add + # reactant/product indexes to IDs + %mapf = modifyCorrespondenceHash(\%mapf,0,1); + %mapr = modifyCorrespondenceHash(\%mapr,1,0); + + # Make combined structure graphs of reactant and product patterns respectively + my %ind_reac = indexHash(\@reac); + my %ind_prod = indexHash(\@prod); + + my @reac_psg = map( makePatternStructureGraph($_,$ind_reac{$_}), @reac); + my @prod_psg = map( makePatternStructureGraph($_,$ind_prod{$_}), @prod); + + my $reac_psg1 = combine(\@reac_psg,"0"); + my $prod_psg1 = combine(\@prod_psg,"1"); + + # the correspondence hash needs to be extended + # to include component states & bonds + my ($mapf1,$mapr1) = extendCorrespondenceHash(\%mapf,\%mapr,$reac_psg1,$prod_psg1); + %mapf = %$mapf1; + %mapr = %$mapr1; + + # merge the nodes to generate the 'implicit' rule structure graph + my $rsg = mergeCorrespondent(\%mapf,\%mapr,$reac_psg1,$prod_psg1); + + # add the graph operation nodes to generate + # the 'explicit' rule structure graph + $rsg = addGraphOperations($rsg); + $rsg = addRuleNode($rsg,$index,$name); + #print printStructureGraph($rsg); print "\n\n"; + return $rsg; +} +sub modifyCorrespondenceHash +{ + # modifying existing keys in place not recommended? + my %map = %{shift @_}; + my $ind1 = shift @_; + my $ind2 = shift @_; + my %map2; + + while ( my ($key,$value) = each %map) + { + my $key1 = $ind1.".".$key; + my $value1 = ($value eq "-1") ? -1 : $ind2.".".$value; + $map2{$key1} = $value1; + } + return %map2; +} +sub extendCorrespondenceHash +{ + my %mapf = %{shift @_}; + my %mapr = %{shift @_}; + + my $reac = shift @_; # should be a combined structure graph of patterns + my $prod = shift @_; + + my @reac_nodelist = @{$reac->{'NodeList'}}; + my @prod_nodelist = @{$prod->{'NodeList'}}; + + # filter the component states on both sides + # find the corresponding component on the other side + # see if it has a matching component state + + my @reac_compstates = hasType($reac->{'NodeList'},'CompState'); + my @prod_compstates = hasType($prod->{'NodeList'},'CompState'); + foreach my $node(@reac_compstates) + { + my $reac_id = $node->{'ID'}; + my $reac_parent = ${$node->{'Parents'}}[0]; + my $prod_parent = $mapf{$reac_parent}; + if ($mapf{$reac_parent} ne "-1") + { + my $prod_parent = $mapf{$reac_parent}; + my $prod_id = $prod_parent.".0"; + my $node2 = findNode(\@prod_compstates,$prod_id); + #$node2 always exists, because we check that $mapf{...} has not returned -1 + if ($node->{'Name'} eq $node2->{'Name'}) + { + $mapf{$reac_id} = $prod_id; + $mapr{$prod_id} = $reac_id; + } + } + } + + # filter the bond states on both sides + my @reac_bondstates = hasType($reac->{'NodeList'},'BondState'); + my @prod_bondstates = hasType($prod->{'NodeList'},'BondState'); + foreach my $node (@reac_bondstates) + { + my $reac_id = $node->{'ID'}; + my $name = $node->{'Name'}; + my @reac_parents = @{$node->{'Parents'}}; + if (scalar @reac_parents == 1) + { + my $reac_parent =$reac_parents[0]; + if ($mapf{$reac_parent} ne "-1") + { + my $prod_parent = $mapf{$reac_parent}; + my @node2 = hasParent(\@prod_bondstates,$prod_parent); + if (@node2 and $node2[0]->{'Name'} eq $name) + { + my $prod_id = $node2[0]->{'ID'}; + $mapf{$reac_id} = $prod_id; + $mapr{$prod_id} = $reac_id; + } + } + } + elsif (scalar @reac_parents == 2) + { + if ($mapf{$reac_parents[0]} ne "-1" and $mapf{$reac_parents[0]} ne "-1") + { + my @prod_parents = sort map ( $mapf{$_}, @reac_parents); + my @node2 = hasParents(\@prod_bondstates,\@prod_parents); + if (@node2 and $node2[0]->{'Name'} eq $name) + { + my $prod_id = $node2[0]->{'ID'}; + $mapf{$reac_id} = $prod_id; + $mapr{$prod_id} = $reac_id; + } + } + } + } + + # fill out the assignments for the remaining nodes that were not assigned + foreach my $node (@reac_nodelist) + { + if (! $mapf{$node->{'ID'}}) { $mapf{$node->{'ID'}} = "-1";} + } + foreach my $node (@prod_nodelist) + { + if (! $mapr{$node->{'ID'}}) { $mapr{$node->{'ID'}} = "-1";} + } + return (\%mapf,\%mapr); +} +sub mergeCorrespondent +{ + my %mapf = %{shift @_}; # these maps should have been modified and extended + my %mapr = %{shift @_}; + + my $reac = shift @_; # should be a combined structure graph of patterns + my $prod = shift @_; + + my @reac_nodelist = @{$reac->{'NodeList'}}; + my @prod_nodelist = @{$prod->{'NodeList'}}; + + # i.e. mapping correspondent IDs on both sides of a rule + # to a single canonical ID + my %idmap; + while (my ($key, $value) = each %mapf) + { + $idmap{$key} = $key; + } + while (my ($key, $value) = each %mapr) + { + $idmap{$key} = ($value eq "-1") ? $key : $value; + } + + my @nodelist = (); + + foreach my $node (@reac_nodelist) + { + #check if it has a correspondence + if ($mapf{$node->{'ID'}} ne "-1") + { + remapNode($node,\%idmap); + $node->{'Side'} = 'both'; + push @nodelist, $node; + } + else + { + remapNode($node,\%idmap); + $node->{'Side'} = 'left'; + push @nodelist, $node; + } + } + foreach my $node (@prod_nodelist) + { + if ($mapr{$node->{'ID'}} eq "-1") + { + remapNode($node,\%idmap); + $node->{'Side'} = 'right'; + push @nodelist, $node; + } + } + my $rsg = makeStructureGraph('Rule',\@nodelist); + return $rsg; +} +sub remapNode +{ + my $node = shift @_; + my %remap = %{shift @_}; + my $id = $node->{'ID'}; + $node->{'ID'} = $remap{$id}; + if ($node->{'Parents'}) + { + my @parents = @{$node->{'Parents'}}; + my @new_parents = sort map ( $remap{$_}, @parents); + $node->{'Parents'} = \@new_parents; + } + if (defined $node->{'Rule'}) + { + $node->{'Rule'} = $remap{$node->{'Rule'}}; + } +} +sub addGraphOperations +{ + my $rsg = shift @_; + my @nodelist = @{$rsg->{'NodeList'}}; + + my $id = -1; + + # identify modified bonds + my @bondstates = hasType(\@nodelist,'BondState'); + my @delbonds = hasSide(\@bondstates,'left'); + my @addbonds = hasSide(\@bondstates,'right'); + + my @mols = hasType(\@nodelist,'Mol'); + my @left_mols = hasSide(\@mols,'left'); + my @right_mols = hasSide(\@mols,'right'); + + my @compstates = hasType(\@nodelist,'CompState'); + my @left_compstates = hasSide(\@compstates,'left'); + my @right_compstates = hasSide(\@compstates,'right'); + + # transcribing the graph operations in order + # this order will be used later to process context + # order: ChangeState, deletebond/deletemol, addbond/addmol + + foreach my $left_compstate (@left_compstates) + { + # find the partner on the right + my $comp_id = ${$left_compstate->{'Parents'}}[0]; + my @partner = hasParent(\@right_compstates,$comp_id); + # partner may not exist, in case of deletion + if (@partner) + { + my $left_id = $left_compstate->{'ID'}; + my $right_id = $partner[0]->{'ID'}; + my $name = 'ChangeState'; + my @parents = ($left_id,$right_id); + push @nodelist, makeNode('GraphOp',$name,++$id,\@parents); + } + } + + foreach my $bondstate(@delbonds) + { + my $bond_id = $bondstate->{'ID'}; + my $name = 'DeleteBond'; + my @parents = ($bond_id); + push @nodelist, makeNode('GraphOp',$name,++$id,\@parents); + } + + foreach my $mol (@left_mols) + { + my $mol_id = $mol->{'ID'}; + my $name = 'DeleteMol'; + my @parents = ($mol_id); + push @nodelist, makeNode('GraphOp',$name,++$id,\@parents); + } + + foreach my $bondstate(@addbonds) + { + my $bond_id = $bondstate->{'ID'}; + my $name = 'AddBond'; + my @parents = ($bond_id); + push @nodelist, makeNode('GraphOp',$name,++$id,\@parents); + } + + foreach my $mol (@right_mols) + { + my $mol_id = $mol->{'ID'}; + my $name = 'AddMol'; + my @parents = ($mol_id); + push @nodelist, makeNode('GraphOp',$name,++$id,\@parents); + } + + my $rsg1 = makeStructureGraph('Rule',\@nodelist); + return $rsg1; +} +sub addRuleNode +{ + my $rsg = shift @_; + my $index = shift @_; + my $name = shift @_; + + my @nodelist = @{$rsg->{'NodeList'}}; + my %remap = map { $_->{'ID'} => $index.".".$_->{'ID'}} @nodelist; + + foreach my $node (@nodelist ) + { + remapNode($node,\%remap); + $node->{'Rule'} = $index; + } + my $node = makeNode('Rule',$name,$index); + $node->{'Rule'} = $index; + push @nodelist, $node; + my $rsg1 = makeStructureGraph('Rule',\@nodelist); + return $rsg1; +} +sub addPatternNode +{ + my $psg = shift @_; + my $index = shift @_; + my $prefix = shift @_; + my $name = @_ ? shift @_ : $prefix.$index; + my @nodelist = @{$psg->{'NodeList'}}; + my %remap = map { $_->{'ID'} => $index.".".$_->{'ID'}} @nodelist; + foreach my $node (@nodelist ) + { + remapNode($node,\%remap); + } + my $node = makeNode('Pattern',$name,$index); + foreach my $n(@nodelist) + { + if ($n->{'Type'} eq 'Mol') + { + @{$n->{'Parents'}} = ( $index ); + } + } + push @nodelist,$node; + my $psg1 = makeStructureGraph('Pattern',\@nodelist); + return $psg1; + +} + +# patter +# methods for rule pattern graphs +sub makeRulePatternGraph +{ + my $rr = shift @_; + my $index = shift @_; + my $name = $rr->Name; + my @reac = @{$rr->Reactants}; + my @prod= @{$rr->Products}; + + my @reac_psg = map ( makePatternStructureGraph($reac[$_],$_), 0..@reac-1); + my @prod_psg = map ( makePatternStructureGraph($prod[$_],$_), 0..@prod-1); + + # add species nodes + @reac_psg = map ( addPatternNode($reac_psg[$_],"0.".$_,"R"), 0..@reac_psg-1); + @prod_psg = map ( addPatternNode($prod_psg[$_],"1.".$_,"P"), 0..@prod_psg-1); + + # add rule node + my @psg = (@reac_psg,@prod_psg); + my $rbpg = combine2(\@psg); + $rbpg = addRuleNode($rbpg,$index,$name); + return $rbpg; +} + +sub makePatternClassGraph +{ + my @patstrs = @{shift @_}; + my $name = shift @_; + my $index = shift @_; + + my @psgs = map { stringToPatternStructureGraph($patstrs[$_],$_) } 0..@patstrs-1; + my $psg = combine(\@psgs,$index); + my $psg2 = addPatternNode($psg,$index,'',$name); + +} + +# string to pattern structure graph +sub stringToPatternStructureGraph +{ + my $pat = shift @_; + my $index = shift @_; + my $patstr = $pat; + my $sg = SpeciesGraph->new(); + my $err = SpeciesGraph::readString($sg,\$patstr); + my $psg = makePatternStructureGraph($sg,$index); + return $psg; +} + + +1; \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/VisOptParse.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/VisOptParse.pm new file mode 100644 index 000000000..086d429d1 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/VisOptParse.pm @@ -0,0 +1,157 @@ +package Viz; + +use strict; +use warnings; +no warnings 'redefine'; + + +sub parseOpts +{ + my $file = shift @_; + open FILE,$file or die "Cannot open file ".$file."\n"; + my @lines = ; + close FILE; + print "Processing Opts file ".$file."\n"; + @lines = clean(\@lines); + # parsing main block + my ($names,$arrs) = getblocks(\@lines,['background','classes','toggle','filter']); + my %toggle; + #my %background = {'include'=>[],'exclude'=>[]}; + my %background; + my %classes; + my %filter; + foreach my $i(0..@$names-1) + { + my $name = $names->[$i]; + my @arr = @{$arrs->[$i]}; + if ($name eq 'toggle') + { + my %opts = get_numericopts(\@arr); + optcheck(['background','groups','collapse','each'],[keys %opts]); + map { $toggle{$_} = $opts{$_} } keys %opts; + } + if ($name eq 'background') + { + my ($names2,$arrs2) = getblocks(\@arr,['include','exclude']); + foreach my $j(0..@$names2-1) + { + my $nm = $names2->[$j]; + my @ar = genlist($arrs2->[$j]); + $background{$nm} = \@ar; + } + } + if ($name eq 'classes') + { + my ($names2,$arrs2) = getblocks(\@arr); + foreach my $j(0..@$names2-1) + { + my $nm = $names2->[$j]; + my @ar = genlist($arrs2->[$j]); + $classes{$nm} = \@ar; + } + } + if($name eq 'filter') + { + my @ar = genlist(\@arr); + $filter{'items'} =\@ar; + } + } + #print map { $_.":".join(",",@{$classes{$_}})."\n"; } keys %classes; + return (\%toggle,\%background,\%classes,\%filter); +} + +sub clean +{ + my @lines = @{shift @_}; + my @lines2; + foreach my $line(@lines) + { + # removing leading whitespace + $line =~ s/^\s+//g; + # removing trailing whitespace + $line =~ s/\s+$//g; + next if (length $line==0); + next if ($line =~ /^#/); + # compressing intermediate whitespace + $line =~ s/\s+/ /g; + push @lines2,$line; + } + return @lines2; +} + + +sub getblocks +{ + my @lines = @{shift @_}; + my @choices = @_ ? @{shift @_} : (); + my @names = (); + my @arrs = (); + my @arr = (); + my $blockname = ''; + my $err; + foreach my $line(@lines) + { + if ($line =~ /begin (.*)/ and $blockname eq '') + { + @arr = (); $blockname = $1; + if(@choices) + { + if(not has(\@choices,$blockname)) + { + $err = $blockname." not recognized as a block name."; + } + } + next; + } + + if ($line eq 'end '.$blockname) + { + my @arr2 = @arr; + push @arrs,\@arr2; + push @names,$blockname; + $blockname = ''; + next; + } + push @arr, $line; + } + if($blockname ne '') + { $err = "Problem reading block ".$blockname."."; } + if($err) { print "Error: ".$err."\n"; exit; } + #foreach my $i(0..@names-1) + # { print $names[$i].":".join(",",@{$arrs[$i]})."\n";} + return (\@names,\@arrs); +} + +sub genlist +{ + return split(" ",join(" ",@{shift @_})); +} +sub optcheck +{ + my $standard = shift @_; + my $checkthis = shift @_; + + foreach my $x(@$checkthis) + { + if(not has($standard,$x)) + { + print $x." is not a valid option."; + print "Valid options are ".join(",",@$standard)."\n"; + exit; + } + } + return; +} + +sub get_numericopts +{ + my @lines = @{shift @_}; + my %opts; + foreach my $line(@lines) + { + $line =~ /(.*)\s(.*)/; + $opts{$1} = $2; + } + return %opts; +} +1; \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/Viz.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/Viz.pm new file mode 100644 index 000000000..cb17661a0 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/Viz.pm @@ -0,0 +1,1177 @@ +package Viz; + +use strict; +use warnings; +no warnings 'redefine'; + +use Class::Struct; +use SpeciesGraph; +use Visualization::StructureGraph; +use Visualization::NetworkGraph; +use Visualization::ProcessGraph; +use Visualization::ContactMap; +use Visualization::GML; + + +struct Graphs => +{ + 'RuleNames' => '@', + 'RuleStructureGraphs' => '@', + 'RulePatternGraphs' => '@', + 'RuleNetwork' => '$', + 'RuleNetworkCurrent' => '$', + 'ContactMap' => '$', + 'Background' => '@', # array of atomic patterns + 'Classes' => '%', # classname => \@arrayofnodes + 'NewName' => '$', # just a number to keep track of generated new names +}; + +sub uniq { my %seen = (); grep { not $seen{$_}++ } @_; } +sub has { scalar grep ( $_ eq $_[1], @{$_[0]}); } +sub flat { map @$_, @_; } +sub unquotemeta(;$) { + my ($string) = scalar(@_) ? $_[0] : $_; # quotemeta() "If EXPR is omitted, uses $_." + return '' if !defined $string; # quotemeta() undef behavior + + $string =~ s/(?:\\(?!\\))//g; + $string =~ s/(?:\\\\)/\\/g; + + return $string; +} + +sub uniqadd { if (not has($_[0],$_[1]) ) {push @{$_[0]}, $_[1] ; }} +sub indexHash +{ + my @x = @{$_[0]}; + map { $x[$_]=>$_ } 0..@x-1; +} + +sub push2ref +{ + my $arr = shift @_; + my $item = shift @_; + if(ref $item) { push @$arr,@$item; } + else { push @$arr,$item; } + return; +} + +########################## +sub initializeExecParams +{ + my $toggle1 = 1; + + my @include = (); + my @exclude = (); + my $background = {'toggle'=>$toggle1,'include'=>\@include,'exclude'=>\@exclude}; + my $each = 0; + my $groups = 0; + my $embed = 0; + my $classes = {}; + + my $toggle2 = 0; + my @items = (); + my $level = 1; + my $filter = {'toggle'=>$toggle2,'items'=>\@items,'level'=>$level}; + my %x = ('background'=>$background,'each'=>$each,'groups'=>$groups,'classes'=>$classes,'filter'=>$filter,'embed'=>0); + return %x; + +} + +sub getExecParams +{ + my %args = %{shift @_}; + my %exec_params = initializeExecParams(); + my %toggle; + my %background; + my %classes; + + foreach my $file(@{$args{'opts'}}) + { + my ($x,$y,$z,$f) = parseOpts($file); + my %toggle = %$x; + my %background = %$y; + my %classes = %$z; + my %filter = %$f; + + # do toggles; + foreach my $key(keys %toggle) + { + if($key eq 'background') + { $exec_params{'background'}->{'toggle'} = $toggle{$key}; } + + if(has(['each','groups'],$key)) + { $exec_params{$key} = $toggle{$key}; } + } + # do background + foreach my $key(keys %background) + { + my $ref = $exec_params{'background'}->{$key}; + push2ref($ref,$background{$key}); + } + foreach my $key(keys %classes) + { + my $classes2 = $exec_params{'classes'}; + my @arr = (); + if(not defined $classes2->{$key}) { $classes2->{$key} = \@arr; } + push2ref($classes2->{$key},$classes{$key}); + } + if(defined $filter{'items'}) + { + if (not defined $exec_params{'filter'}->{'items'}) {$exec_params{'filter'}->{'items'} = [];}; + push2ref($exec_params{'filter'}->{'items'},$filter{'items'}); + } + + } + + $exec_params{'type'} = $args{'type'}; + $exec_params{'background'}->{'toggle'} = $args{'background'}; + $exec_params{'filter'}->{'toggle'} = $args{'filter'}; + $exec_params{'each'} = $args{'each'}; + $exec_params{'groups'} = $args{'groups'}; + $exec_params{'collapse'} = $args{'collapse'}; + $exec_params{'textonly'} = $args{'textonly'}; + $exec_params{'suffix'} = $args{'suffix'}; + $exec_params{'mergepairs'} = $args{'mergepairs'}; + $exec_params{'embed'} = $args{'embed'}; + + if(defined $args{'level'}) { $exec_params{'filter'}->{'level'} = $args{'level'} }; + return \%exec_params; +} +########################## + +sub execute_params +{ + my $model = shift @_; + my %args = %{shift @_}; + + my @argkeys = keys %args; + my $err = ''; #"visualize() error."; + + $args{'output'} = 1 if (not has(\@argkeys,'output')); + if($args{'output'} == 1) {print "Executing visualize() command.\n"; } + $args{'suffix'} = '' if (not has(\@argkeys,'suffix')); + $args{'each'} = 0 if (not has(\@argkeys,'each')); + $args{'groups'} = 0 if (not has(\@argkeys,'groups')); + $args{'collapse'} = 0 if (not has(\@argkeys,'collapse')); + #$args{'filter'} = {'items'=>[],} if (not has(\@argkeys,'collapse')); + $args{'textonly'} = 0 if (not has(\@argkeys,'textonly')); + $args{'embed'} = 0 if(not has(\@argkeys,'embed')); + $args{'classes'} = {} if (not has(\@argkeys,'classes')); + + $args{'background'} = {} if (not has(\@argkeys,'background')); + my @argkeys2 = keys %{$args{'background'}}; + $args{'background'}->{'toggle'} = 1 if(not has(\@argkeys2,'toggle')); + $args{'background'}->{'include'} = [] if(not has(\@argkeys2,'include')); + $args{'background'}->{'exclude'} = [] if(not has(\@argkeys2,'exclude')); + + #my @validtypes = qw (rule_pattern rule_operation rule_network reaction_network transformation_network contact process processpair ); + my @validtypes = qw (ruleviz_pattern ruleviz_operation regulatory reaction_network contactmap process ); + + if (not has(\@argkeys,'type')) + { + $err = "Visualization type unspecified. Use visualize({type=>\"string\"}),\n"; + $err .= "string being one of ("; + foreach my $v (@validtypes){ + $err .= " $v"; + } + $err .= " )."; + return $err; + } + + if (not has(\@validtypes,$args{'type'}) ) + { + $err = "Visualization error: '" . $args{'type'} . "' is an invalid type.\n"; + return $err; + } + + my $type = $args{'type'}; + my $output = $args{'output'}; + my $each = $args{'each'}; + my $groups = $args{'groups'}; + my $background = $args{'background'}; + my $except = $args{'except'}; + my $collapse = $args{'collapse'}; + my $filter = $args{'filter'}; + my $textonly = $args{'textonly'}; + my $suffix = $args{'suffix'}; + my %classdefs = %{$args{'classes'}}; + my $embed = $args{'embed'}; + + my $bkg = $args{'background'}; + my $bkg_toggle = $bkg->{'toggle'}; + my $bkg_include = $bkg->{'include'}; + my $bkg_exclude = $bkg->{'exclude'}; + + #my $closed = $args{'closed'}; + + my @includes = (); + my $ref1 = getAtomicPatterns($bkg_include); + if(not ref $ref1) { + $err = "Atomic Pattern could not be created from ".$ref1."\n"."An atomic pattern is either \n\tA binding site, e.g. A(b),\n\tAn internal state, e.g. A(b~x),\n\tA bond, e.g. A(b!1).B(a!1), or\n\tA molecule, e.g. A.\n"; + return $err; + } + else {@includes = @$ref1}; + + my @excludes = (); + my $ref2 = getAtomicPatterns($bkg_exclude); + if(not ref $ref2) { + $err = "Atomic Pattern could not be created from ".$ref2."\n"."An atomic pattern is either \n\tA binding site, e.g. A(b),\n\tAn internal state, e.g. A(b~x),\n\tA bond, e.g. A(b!1).B(a!1), or\n\tA molecule, e.g. A.\n"; + return $err; + } + else {@excludes = @$ref2}; + + my %classes; + foreach my $name(keys %classdefs) + { + # we're converting class1:[item1,item2] to the form item1:class1, item2:class1 + my $ref = getAtomicPatterns($classdefs{$name}); + if(not ref $ref) { + $err = "Atomic Pattern could not be created from ".$ref."\n"."An atomic pattern is either \n\tA binding site, e.g. A(b),\n\tAn internal state, e.g. A(b~x),\n\tA bond, e.g. A(b!1).B(a!1), or\n\tA molecule, e.g. A.\n"; + return $err; + } + else {@classes {@$ref} = ($name) x @$ref; } + } + + if (not defined $model->VizGraphs) + { + my $gr = Graphs->new(); + $model->VizGraphs($gr); + $gr->{'NewName'} = -1; + } + + my $gr = $model->VizGraphs; + my @rrules = @{$model->RxnRules}; + my $str = ''; + my @strs = (); + my @groups; + + getRuleNames($model); + if ($type eq 'ruleviz_operation') + { + getRuleStructureGraphs($model); + if($output==1 and $each==0) + { + my @rsgs = map {@$_;} flat($gr->{'RuleStructureGraphs'}); + my $rsg = combine2(\@rsgs); + #print printStructureGraph($rsg); + $str = toGML_rule_operation($rsg); + } + if($output==1 and $each==1 and $groups==0) + { + my @rsgs = map {@$_;} flat($gr->{'RuleStructureGraphs'}); + foreach my $rsg(@rsgs) + { + $str = toGML_rule_operation($rsg); + push @strs,$str; + } + } + } + + + if ($type eq 'ruleviz_pattern') + { + getRulePatternGraphs($model); + if($output==1 and $each==0) + { + my @rsgs = map {@$_;} flat($gr->{'RulePatternGraphs'}); + my $rsg = combine2(\@rsgs); + #print printStructureGraph($rsg); + $str = toGML_rule_pattern($rsg); + } + if($output==1 and $each==1 and $groups==0) + { + my @rsgs = map {@$_;} flat($gr->{'RulePatternGraphs'}); + foreach my $rsg(@rsgs) + { + $str = toGML_rule_pattern($rsg); + push @strs,$str; + } + } + } + + if ($type eq 'contactmap') + { + getContactMap($model); + if($output==1) + { + my $str = toGML_pattern($gr->{'ContactMap'}); + my $suffix = $args{'suffix'}; + my %params = ('model'=>$model,'str'=>$str,'suffix'=>$suffix,'type'=>$type); + writeGML(\%params); + return; + + } + } + + if ($type eq 'regulatory') + { + # printing rule network (using each or without each) + getRuleNetwork($model); + applyRuleNetworkCurrent($model,$model->VizGraphs->{'RuleNetwork'}); + if ($each==0) + { + if ($filter->{'toggle'}==1 and defined $filter->{'items'}) + { + my $bpg = $gr->{'RuleNetworkCurrent'}; + my @items= @{$filter->{'items'}}; + my $level = $filter->{'level'}; + print "Filtering network based on user-provided list.\n"; + $bpg = filterNetworkGraphByList($bpg,\@items,$level); + applyRuleNetworkCurrent($model,$bpg); + } + + if ($bkg_toggle==0) + { + my $bpg = $gr->{'RuleNetworkCurrent'}; + getBackground($model,\@includes,\@excludes,$bpg); + print "Filtering background.\n"; + $bpg = filterNetworkGraph($bpg,$gr->{'Background'}); + applyRuleNetworkCurrent($model,$bpg); + } + + if ($groups==1) + { + my $bpg = $gr->{'RuleNetworkCurrent'}; + print "Creating classes of atomic patterns and rules.\n"; + syncClasses($model,$bpg,\%classes); + if($collapse==1) + { + print "Collapsing network graph using equivalence classes.\n"; + $bpg = collapseNetworkGraph($bpg); + } + applyRuleNetworkCurrent($model,$bpg); + } + if($output==1) + { + my $bpg = $gr->{'RuleNetworkCurrent'}; + if ($textonly==1) + { + $str = printNetworkGraph($bpg); + $output = 0; + } + else + { + $str = toGML_rule_network($bpg,$embed); + } + } + } + if ($each ==1) + { + my %args2 = duplicate_args(\%args); + $args2{'output'} = 0; + $args2{'each'} = 0; + $args2{'collapse'} = 0; + execute_params($model,\%args2); + my $bpg = $model->VizGraphs->{'RuleNetworkCurrent'}; + my %classes = ($groups==1) ? %{$bpg->{'NodeClass'}} : (); + my %nodetype = %{$bpg->{'NodeType'}}; + my @edges = @{$bpg->{'EdgeList'}}; + my @wcs = uniq(map {$_ =~ /^(.*):.*:.*/; $1; } grep /Wildcard/,@edges); + my @groups = uniq map {$classes{$_}} + grep {has([keys %classes],$_)} + grep {$nodetype{$_} eq 'Rule'} + @{$bpg->{'NodeList'}}; + + # classed rules + foreach my $i(0..@groups-1) + { + my $grpname = $groups[$i]; + # check if group is for rules or aps; + my @grp = grep { $classes{$_} eq $grpname } keys %classes; + my $grptype = $nodetype{$grp[0]}; + my $bpg2 = filterNetworkGraphByList($bpg,\@grp,1); + my $str = ($textonly==1) ? printNetworkGraph($bpg2) : toGML_rule_network($bpg2,$embed); + my %params = ('model'=>$model,'str'=>$str,'suffix'=>($suffix ? $suffix.'_'.$grpname : $grpname),'type'=>$type); + if($output==1) + { + if($textonly==1) { writeText(\%params); } + else { writeGML(\%params); } + } + } + # unclassed rules + my @unclassed_rules = grep { not has([keys %classes],$_) } + grep {$nodetype{$_} eq 'Rule'} + @{$bpg->{'NodeList'}}; + foreach my $i(0..@unclassed_rules-1) + { + my @grp = ($unclassed_rules[$i]); + my $bpg2 = filterNetworkGraphByList($bpg,\@grp,1); + # right now this is not efficient + # better way is to regenerate the network graph, but then u'll have to apply background n + # filter n other things again... boring! + my $str = ($textonly==1) ? printNetworkGraph($bpg2) : toGML_rule_network($bpg2,$embed); + my %params = ('model'=>$model,'str'=>$str,'suffix'=>($suffix ? $suffix.'_'.$grp[0] : $grp[0]),'type'=>$type); + if($output==1) + { + if($textonly==1) { writeText(\%params); } + else { writeGML(\%params); } + } + } + } + + + if($each==1) {$output = 0;} + } + + if($type eq 'process') + { + my %args2 = duplicate_args(\%args); + $args2{'type'} = 'regulatory'; + $args2{'output'} = 0; + #$args2{'groups'} = 0; + $args2{'collapse'} = 0; + #$args2{'embed'} = 0; + #if($args{'mergepairs'}) {$args2{'groups'}=1;$args{'groups'}=1;} + #if($args{'groups'}) { $args2{'collapse'}=1; } + execute_params($model,\%args2); + my $bpg = $model->VizGraphs->{'RuleNetworkCurrent'}; + + my $pg = makeProcessGraph2($bpg,\%args); + + if($args{'embed'}==1) {embedProcessGraph($pg,$gr,\%args);} + if($output==1) + { + if($textonly==1) {$str = printProcessGraph($pg); } + else { $str = toGML_process2($pg); } + } + } + + + + + if($textonly==1 and $each==0) + { + my %params = ('model'=>$model,'str'=>$str,'suffix'=>$suffix,'type'=>$type); + writeText(\%params); + $output=0; + } + + if ($output==1 and $each==0) + { + my $suffix = $args{'suffix'}; + my %params = ('model'=>$model,'str'=>$str,'suffix'=>$suffix,'type'=>$type,'groups'=>$groups); + writeGML(\%params); + } + + if ($output==1 and $each==1 and $groups==0) + { + my @names = map {@$_;} flat($gr->{'RuleNames'}); + map { + my %params = ('model'=>$model,'str'=>$strs[$_],'suffix'=>($suffix ? $suffix.'_'.$names[$_] : $names[$_]),'type'=>$type); + writeGML(\%params); + } (0..@names-1); + } + + + return ''; +} + +sub writeText +{ + my %params = %{shift @_}; + my $model = $params{'model'}; + my $str = $params{'str'}; + my $prefix = $model->getOutputPrefix(); + my $type = $params{'type'}; + my $suffix = (defined $params{'suffix'}) ? $params{'suffix'} : ''; + + my %outputstr = ( 'rule_operation' => 'rule(s) with graph operations', + 'rule_pattern' => 'rule(s) with patterns', + 'regulatory' => 'network of rules and atomic patterns', + 'patterns' => 'atomic patterns',); + my $outputmsg = $outputstr{$type}; + + my $file = ''; + $file .= $prefix; + $file .= "_".$type; + $file .= "_".$suffix if (length $suffix > 0); + $file .= ".txt"; + + # write the string to file + my $FH; + open($FH, '>', $file) or return "Couldn't write to $file: $!\n"; + print $FH $str; + close $FH; + + # all done + print sprintf( "Wrote %s in TXT format to %s.\n", $outputmsg, $file); + return undef; +} + +sub writeGML +{ + my %params = %{shift @_}; + my $model = $params{'model'}; + my $str = $params{'str'}; + my $prefix = $model->getOutputPrefix(); + my $type = $params{'type'}; + my $suffix = (defined $params{'suffix'}) ? $params{'suffix'} : ''; + + my %outputstr = ( 'ruleviz_operation' => 'rule(s) with graph operations', + 'ruleviz_pattern' => 'rule(s) with patterns', + 'regulatory' => 'network of rules and atomic patterns', + 'process' => 'process graph of rules', + 'contactmap' => 'contact map of model' + ); + my $outputmsg = $outputstr{$type}; + + my $file = ''; + $file .= $prefix; + $file .= "_".$type; + $file .= "_".$suffix if (length $suffix > 0); + $file .= ".gml"; + + # write the string to file + my $FH; + open($FH, '>', $file) or return "Couldn't write to $file: $!\n"; + print $FH $str; + close $FH; + + # all done + print sprintf( "Wrote %s in GML format to %s.\n", $outputmsg, $file); + return undef; +} + +# get methods for different graphs +sub getRuleNames +{ + my $model = shift @_; + my $gr = $model->VizGraphs; + if(not defined $gr->{'RuleNames'}) + { + my @rrules = @{$model->RxnRules}; + my @names_arr = (); + foreach my $rrule(@rrules) + { + my @names = map {$_->Name;} @$rrule; + push @names_arr,\@names; + } + $gr->{'RuleNames'} = \@names_arr; + } + return; +} +sub getRuleStructureGraphs +{ + my $model = shift @_; + my $gr = $model->VizGraphs; + if (not defined $gr->{'RuleStructureGraphs'}) + { + my @rrules = @{$model->RxnRules}; + my @rsgs_arr = (); + my @names_arr = (); + my $j = 0; + foreach my $i(0..@rrules-1) + { + my @rrule = @{$rrules[$i]}; + my @rsgs = map makeRuleStructureGraph($_,$j++), @rrule; + push @rsgs_arr, \@rsgs; + } + $gr->{'RuleStructureGraphs'} = \@rsgs_arr; + } + return; +} +sub getRulePatternGraphs +{ + my $model = shift @_; + my $gr = $model->VizGraphs; + + if (not defined $gr->{'RulePatternGraphs'}) + { + my @rrules = @{$model->RxnRules}; + my @rsgs_arr = (); + my $j = 0; + foreach my $i(0..@rrules-1) + { + my @rrule = @{$rrules[$i]}; + my @rsgs = map makeRulePatternGraph($_,$j++), @rrule; + push @rsgs_arr, \@rsgs; + } + $gr->{'RulePatternGraphs'} = \@rsgs_arr; + } + return; +} +sub getRuleNetworkGraphs +{ + my $model = shift @_; + my $gr = $model->VizGraphs; + getRuleStructureGraphs($model); + if (not defined $gr->{'RuleNetworkGraphs'}) + { + print "Building network graphs for individual rules.\n"; + my @rsgs_arr = @{$gr->{'RuleStructureGraphs'}}; + my @names_arr = @{$gr->{'RuleNames'}}; + my @bpgs_arr = (); + foreach my $i(0..@rsgs_arr-1) + { + my @names = @{$names_arr[$i]}; + my @rsgs = @{$rsgs_arr[$i]}; + my @bpgs; + foreach my $j(0..@rsgs-1) + { + my $bpg = makeRuleNetworkGraph($rsgs[$j],$names[$j]); + push @bpgs, $bpg; + } + push @bpgs_arr,\@bpgs; + } + $gr->{'RuleNetworkGraphs'} = \@bpgs_arr; + } + return; +} +sub getRuleNetwork +{ + #my ($model,$groups,$background,$excepts,$classes) = @_; + my $model = shift @_; + my $gr = $model->VizGraphs; + getRuleNetworkGraphs($model); + my $bpg; + if (not defined $gr->{'RuleNetwork'}) + { + print "Compiling network graph for whole model.\n"; + $bpg = mergeNetworkGraphs(flat(@{$gr->{'RuleNetworkGraphs'}})); + $bpg->{'Merged'} = 1; + $bpg->{'Collapsed'} = 0; + $gr->{'RuleNetwork'} = $bpg; + } + return; +} + + +sub getContactMap +{ + my $model = shift @_; + my $gr = $model->VizGraphs; + getRuleNetworkGraphs($model); + my $mtypes = $model->MoleculeTypesList->MolTypes; + my @statepatternlist; + foreach my $mname(keys %$mtypes) + { + my $ctypes = $$mtypes{$mname}->Components; + foreach my $comp(@$ctypes) + { + my $cname = $comp->Name; + my @states = @{$comp->States}; + for(my $i=0; $i<@states; $i++) + { + my $str = $mname."(".$cname."~".$states[$i].")"; + push @statepatternlist, $str; + } + } + + } + if(not defined $gr->{'ContactMap'}) + { + my $psg = makeContactMap( [ flat(@{$gr->{'RuleNetworkGraphs'}}) ], \@statepatternlist ); + $gr->{'ContactMap'} = $psg; + } + return; +} + +sub applyRuleNetworkCurrent +{ + my $model = shift @_; + my $bpg = shift @_; + $model->VizGraphs->{'RuleNetworkCurrent'} = $bpg; + return; +} +sub getRuleGroups +{ + my $model = shift @_; + my $gr = $model->VizGraphs; + my $bpg = $gr->{'RuleNetwork'}; + # this is to be used only by rule_pattern and rule_operation + my %classes = %{$bpg->{'NodeClass'}}; + my @rules = grep {$bpg->{'NodeType'}->{$_} eq 'Rule'} @{$bpg->{'NodeList'}}; + + + +} +# other get methods +sub getAtomicPatterns +{ + my @stringarr = @{shift @_}; + my @x; + foreach my $pat(@stringarr) + { + my $ap = stringToAtomicPattern($pat); + if(length($ap) > 0) + { + push @x, $ap; + } + else { return $pat; } + } + #$arr = \@x; + return \@x; +} +sub syncClasses +{ + my $model = shift @_; + my $bpg = shift @_; + my $classes_in = @_ ? shift @_ : undef; + #print map $_." ".$$classes_in{$_}."\n", keys %$classes_in; + + my $gr = $model->VizGraphs; + if(not defined $gr->{'Classes'}) + { + $gr->{'Classes'} = {}; + } + + if(not defined $bpg->{'NodeClass'}) + { + $bpg->{'NodeClass'} = {}; + } + + + # get only the atomic patterns + my @aps = grep {$bpg->{'NodeType'}->{$_} eq 'AtomicPattern'} + @{$bpg->{'NodeList'}}; + + # updating classes_in to include wildcards + if(defined $classes_in) + { + my @wcs = grep /\!\+/, @aps; + foreach my $wc(@wcs) + { + # get wildcard relations + next if (has([keys %$classes_in],$wc)); + my @matches = map { $_ =~ /.*:(.*):.*/; $1;} + grep { $_ =~ quotemeta $wc } + grep { $_ =~ /Wildcard$/ } + @{$bpg->{'EdgeList'}} ; + next if ( scalar( grep {has([keys %$classes_in],$_)==0} @matches)); + next if ( scalar( uniq( map {$classes_in->{$_}} @matches ) ) > 1 ); + $classes_in->{$wc} = $classes_in->{$matches[0]}; + #if(scalar(@matches) ==1) { $classes_in->{$wc} = $matches[0]; } + } + + } + + # update bpg and model using %$classes_in + if(defined $classes_in) + { + my @aps2 = grep { has([keys %$classes_in],$_); } @aps; + map + { + $gr->{'Classes'}->{$_} = $classes_in->{$_}; + $bpg->{'NodeClass'}->{$_} = $classes_in->{$_}; + } @aps2; + + } + + # creating temp hash to hold for each AP + # either the class (if classed) or + # its name (if unclassed) + my @classed = keys %{$bpg->{'NodeClass'}}; + my @unclassed = grep has(\@classed,$_)==0, @aps; + my %temp; + @temp { @classed } = @{$bpg->{'NodeClass'}} { @classed }; + @temp { @unclassed } = @unclassed; + + # getting rules + #my @rules = map {quotemeta($_)} + # grep {$bpg->{'NodeType'}->{$_} eq 'Rule'} + # @{$bpg->{'NodeList'}}; + my @edges = grep { $_ =~ /Reactant|Product$/ } + @{$bpg->{'EdgeList'}}; + my @reac_edges = grep { $_ =~ /Reactant$/ } + @{$bpg->{'EdgeList'}}; + my @prod_edges = grep { $_ =~ /Product$/ } + @{$bpg->{'EdgeList'}}; + my %reacprodhash; + # dont wanna lose the order; + my @reacprodvals; + my @rules = grep {$bpg->{'NodeType'}->{$_} eq 'Rule'} @{$bpg->{'NodeList'}}; + foreach my $rule(@rules) + { + my @reac = uniq + sort {$a cmp $b} + map { $temp{$_} } + map { $_ =~ /.*:(.*):.*/; $1; } + grep { $_ =~ /^(.*):.*:.*/; $1 eq $rule; } + @reac_edges; + my @prod = uniq + sort {$a cmp $b} + map { $temp{$_} } + map { $_ =~ /.*:(.*):.*/; $1; } + grep { $_ =~ /^(.*):.*:.*/; $1 eq $rule; } + @prod_edges; + my $str = join(" -> ", map { join(" + ", @$_); } (\@reac,\@prod) ); + my $hasreacprod = @reac ? 1 : @prod ? 1 : 0; + my $reacprodstr = $hasreacprod ? $str : ''; + $reacprodhash{$rule} = $reacprodstr; + push @reacprodvals,$reacprodstr; + #print $rule.":".join(" ",@reac).":".join(" ",@prod)."\n"; + } + + + # foreach my $rule(@rules) + # { + # my $reacprodstr = join " ", + # sort {$a cmp $b} + # uniq map {$temp{$_};} + # map {$_ =~ /.*:(.*):.*/; $1;} + # grep { $_ =~ /^$rule:/;} + # @edges; + # my @reac = map {$_ =~ /.*:(.*):.*/; $1;} + # grep { $_ =~ /^$rule:/;} + # @reac_edges; + + # my @reac1 = @reac ? uniq map {$temp{$_}} @reac : (); + # my @prod = map {$_ =~ /.*:(.*):.*/; $1;} + # grep { $_ =~ /^$rule:/;} + # @prod_edges; + # my @prod1 = @reac ? uniq map {$temp{$_}} @prod : (); + # my $reacstr = @reac1 ? join(" ",sort {$a cmp $b} @reac1) : ''; + # my $prodstr = @prod1 ? join(" ",sort {$a cmp $b} @prod1) : ''; + # $reacprodstr = $reacstr." -> ".$prodstr; + + # $reacprodhash{unquotemeta $rule} = $reacprodstr; + # push @reacprodvals,$reacprodstr; + # #$reacprodhash{unquotemeta $rule} = $reacstr." -> ".$prodstr; + # } + + #print map $_."\n",uniq(@reacprodvals); + + + # get reacprodstrings that occur multiple times + # if it occurs only once, it doesnt need a group + # prune this to delete reacprods that occur only once + my @reacprods = grep + { + my $x = $_; + $x ne '' and (scalar (grep { $_ eq $x } values %reacprodhash) >1); + } uniq @reacprodvals; + return if (scalar @reacprods == 0); + $gr->{'NewName'} = -1 if (not defined $gr->{'NewName'}); + + # assigning names to rule groups + my %names; + @names{ @reacprods } = map 'RG'.++$gr->{'NewName'}, @reacprods; + + # updating model and bpg classdefs for the grouped rules + my @rules2 = grep { has(\@reacprods,$reacprodhash{$_}) } + map unquotemeta, @rules; + foreach my $rule(@rules2) + { + $gr->{'Classes'}->{$rule} = $names{$reacprodhash{$rule}}; + $bpg->{'NodeClass'}->{$rule} = $names{$reacprodhash{$rule}}; + } + return; +} + +sub getBackground +{ + print "Computing background.\n"; + my $model = shift @_; + my $include = @_ ? shift @_ : []; + my $exclude = @_ ? shift @_ : []; + + #my $except = @_ ? shift @_ : []; + my $bpg = @_ ? shift @_ : undef; + my $gr = $model->VizGraphs; + + if (not defined($gr->{'Background'})) + { + getRuleStructureGraphs($model); + my @rsgs = map {@$_;} flat($gr->{'RuleStructureGraphs'}); + my @trs = uniq(map { getTransformations($_); } @rsgs); + my %added; + my %re; + my %pr; + foreach my $tr(@trs) + { + next if($tr eq ""); + my ($reac,$prod) = getReactantsProducts($tr); + # dang, Perl is awesome! + map { $re{$_}++ if(not $added{$_}++); } @$reac; + map { $pr{$_}++ if(not $added{$_}++); } @$prod; + } + my @bkg1 = grep { has($exclude,$_)==0; } keys %re; + my @bkg2 = grep { has($include,$_)==1; } keys %pr; + my @bkg3 = grep { has(\@bkg2,$_)==0;} @$include; + my @background = (@bkg1,@bkg2,@bkg3); + $gr->{'Background'} = \@background; + } + + if(defined $bpg) + { + my @aps = grep {$bpg->{'NodeType'}->{$_} eq 'AtomicPattern'} @{$bpg->{'NodeList'}}; + my @edges = grep {$_ =~ /Reactant|Product|Wildcard$/} @{$bpg->{'EdgeList'}}; + + my @aps_1 = map {$_ =~ /^.*:(.*):.*$/; $1; } + grep {$_ =~ /Reactant|Product$/} + @{$bpg->{'EdgeList'}}; + my @aps_2 = map {$_ =~ /^(.*):.*:.*$/; $1; } + grep {$_ =~ /Wildcard$/} + @{$bpg->{'EdgeList'}}; + my @aps_3 = uniq((@aps_1,@aps_2)); + my @aps_4 = grep {(has(\@aps_3,$_)==0 and has($exclude,$_)==0) or has($include,$_)==1} @aps; + #print map $_."\n", grep {has(\@aps_3,$_)==0} @aps; + + #my @aps2 = grep {$_ =~ /\(.*\)/} uniq map { $_ =~ /.*:(.*):.*/; $1; } @edges; + #my @aps3 = grep { (has(\@aps2,$_)==0 and has($exclude,$_)==0) or has($include,$_)==1 } @aps; + + my @background = @{$gr->{'Background'}}; + #push @background, @aps3; + push @background, @aps_4; + @background = uniq @background; + $gr->{'Background'} = \@background; + + } + return; +} + + +sub duplicate_args +{ + my %args = %{shift @_}; + my %args2; + map {$args2{$_} = $args{$_}} keys %args; + return %args2; +} + +######################### +sub display_viz_help +{ + my $args = @_ ? shift @_ : 0; + + if($args==0) { + print qq{ +---------------------------------------------/ HELP MENU /---------- +ACTION: visualize +SYNOPSIS: + + visualize({help=>1}) show this help menu + visualize({help=>1,type=>"TYPE"}) show help on visualization of type TYPE + visualize({type=>"TYPE"}) make visualization of type TYPE + + Allowed types: {ruleviz_pattern, ruleviz_operation, regulatory, reaction_network, contactmap, process} + +OPTIONS: + + File I/O + -------- + opts=>"FILE" use input options file FILE + opts=>["FILE1","FILE2",...] use multiple input options files + textonly=>0/1 disable/enable text-only output of visualization (default: 0) + suffix=>"STR" add suffix STR to output filename + + Viz config + ---------- + type=>"TYPE" create visualization of type TYPE (default: regulatory) + background=>0/1 disable/enable background (default: 0) + groups=>0/1 disable/enable grouping (default: 0) + each=>0/1 disable/endable separate outputs of each rule/group (default: 0) +} + } + + elsif($args->{'type'} eq 'regulatory') + { + print qq{ +---------------------------------------------/ HELP MENU /---------- +ACTION: visualize +TYPE: regulatory +PURPOSE: Generates a regulatory network of rules and atomic patterns. + +OPTIONS SET 1: + +visualize({type=>"regulatory", background=>0/1, opts=>[FILE1,FILE2,...], filter=>0/1, level=>INT, groups=>0/1}) + +background=>0/1 (default: 0) +---------------------------- +Disable/enable background. When 0, some patterns are determined to +be background and removed from network graph. The assignment can be +modified using the options file. + +opts=>["FILE1","FILE2",...] +--------------------------- +Specifies option file(s) with the following structure: + + begin background + + end background + begin filter + + end filter + begin classes + begin classname + + end classname + end classes + + is a whitespace-separated list of patterns. +'classname' refers to arbitrary names for pattern classes. +All blocks are optional. + +filter=>0/1, level=>INT +(Defaults: filter=>0, level=>1) +------------------------------- +Disable/enable generation of a subgraph starting from a defined +set of nodes and propagating along the edges 'level' levels deep. +The starting nodes are defined in the options file. + +groups=>0/1 (default: 0) +------------------------ +Disables/enables grouping. Patterns are grouped using classes +that are provided in the options file. Rules are grouped +automatically based on pattern relationships. + +OPTIONS SET 2: + +visualize({type=>"regulatory", groups=>0/1, collapse=>0/1, textonly=>0/1}) + +collapse=>0/1 +------------- +Disable/enable computation of a smaller network graph where groups of nodes +are replaced by a single node representing the group. Requires groups=>1. + +textonly=>0/1 +------------- +Disable/enable output of a text-only version of the model network graph. + +OPTIONS SET 3: + +visualize({groups=>0/1, each=>0/1}) + +each=>0/1 +--------- +Disable/enable separate output of each rule (or rule group if groups=>1). + +Option sets 2 and 3 are compatible with set 1 but incompatible with each other. + +For help on file input and output options try: visualize({help=>1}) +To start working on a model try: + +visualize({type=>"regulatory", groups=>1}) +} + } + + elsif($args->{'type'} eq 'process') + { + print qq{ +---------------------------------------------/ HELP MENU /---------- +ACTION: visualize +TYPE: process +PURPOSE: Generates a process diagram of rules and atomic patterns. + +USAGE: + +visualize({type=>"process", background=>0/1, opts=>[FILE1,FILE2,...], groups=>0/1, mergepairs=>0/1, textonly=>0/1}) + +background=>0/1 (default: 0) +---------------------------- +Disable/enable background. When 0, some patterns are determined to +be background and removed from network graph. The assignment can be +modified using the options file. + +opts=>["FILE1","FILE2",...] +--------------------------- +Specifies option file(s) with the following structure: + + begin background + begin include + + end include + + begin exclude + + end exclude + end background + + begin filter + + end filter + + begin classes + begin classname + + end classname + end classes + + is a whitespace-separated list of patterns. +'classname' refers to arbitrary names for pattern classes. +All blocks are optional. + +groups=>0/1 (default: 0) +------------------------ +Disables/enables grouping. Patterns are grouped using classes +that are provided in the options file. Rules are grouped +automatically based on pattern relationships. + +textonly=>0/1 +------------- +Disable/enable output of a text-only version of the model network graph. + +For help on file input and output options try: visualize({help=>1}) +To start working on a model try: + +visualize({type=>process, groups=>1}) +} + } + + elsif($args->{'type'} eq 'ruleviz_pattern') + { + print qq{ +---------------------------------------------/ HELP MENU /---------- +ACTION: visualize +TYPE: ruleviz_pattern +PURPOSE: Visualizes rules as bipartite graphs with embedded pattern graphs. +USAGE: + +visualize({type=>"ruleviz_pattern", each=>0/1}) + +each=>0/1 (default: 0) +--------- +Disable/enable separate output of each rule. +} + } + + elsif($args->{'type'} eq 'ruleviz_operation') + { + print qq{ +---------------------------------------------/ HELP MENU /---------- +ACTION: visualize +TYPE: ruleviz_operation +PURPOSE: Visualizes rules as pattern graphs with graph operation nodes. +USAGE: + +visualize({type=>"ruleviz_operation", each=>0/1}) + +each=>0/1 (default: 0) +--------- +Disable/enable separate output of each rule. + + } + } + elsif($args->{'type'} eq 'reaction_network') + { + print qq{ +No help yet for 'reaction_network'. Please check back later. +} + } + + elsif($args->{'type'} eq 'contactmap') + { + print qq{ +---------------------------------------------/ HELP MENU /---------- +ACTION: visualize +TYPE: ruleviz_pattern +PURPOSE: Visualizes rules as bipartite graphs with embedded pattern graphs. +USAGE: + +visualize({type=>"contactmap", each=>0/1}) + +each=>0/1 (default: 0) +--------- +Disable/enable separate output of each rule. +} + } + + else + { + print $args->{'type'} . " is not a valid visualization type.\n"; + } + + return ""; +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/visualize.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/visualize.pl new file mode 100755 index 000000000..0755c6769 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/Visualization/visualize.pl @@ -0,0 +1,186 @@ +#!/usr/bin/perl +# pragmas +package Viz; +use File::Spec; +use warnings; +use FindBin; +use Getopt::Long; +use lib File::Spec->catdir( + ( exists $ENV{'BNGPATH'} ? $ENV{'BNGPATH'} : + ( exists $ENV{'BioNetGenRoot'} ? $ENV{'BioNetGenRoot'} : + do { + my ($vol,$dir,$file) = File::Spec->splitpath( $FindBin::RealBin ); + my @dirs = File::Spec->splitdir($dir); + pop @dirs; + pop @dirs; + File::Spec->catpath($vol,File::Spec->catdir(@dirs)) + } + ) + ),'Perl2' + ); + +use BNGModel; +use Visualization::Viz; +use Visualization::VisOptParse; + +if (scalar (@ARGV) == 0) { display_help(); exit; } + +my %args = ('help'=>0,'background'=>0,'collapse'=>0,'each'=>0,'groups'=>0,'textonly'=>0,'suffix'=>'','filter'=>0,'level'=>1,'mergepairs'=>0,'embed'=>0) ; + +GetOptions( \%args, + 'help!', + 'bngl=s', + 'type=s', + 'opts=s@', + 'background!', + 'collapse!', + 'each!', + 'groups!', + 'textonly!', + 'suffix=s', + 'filter!', + 'level=i', + 'mergepairs!', + 'embed!', + ) or die "Error in command line arguments."; + +if($args{'help'}) +{ + if(defined($args{'type'}) ) { display_help(\%args); } + else { display_help(); } + exit; +} + +if(not defined $args{'type'}) {$args{'type'} = 'regulatory'; } + +filecheck($args{'bngl'},'BNGL'); +map { filecheck($_,'Opts') } @{$args{'opts'}} if defined $args{'opts'}; + +my $model = getModel($args{'bngl'}); +my $exec_params = getExecParams(\%args); +execute_params($model,$exec_params); + + +sub filecheck +{ + my $file = shift @_; + my $type = shift @_; + if(not defined $file) { print $type." file not defined.\n"; exit;} + if(not -e $file) { print $type." file ".$file." not found.\n"; exit;} + print "Found ".$type." file ".$file.".\n"; + return; +} + +sub getModel +{ + my $filename = shift @_; + print "Importing model from ".$filename."\n"; + my %args = (); + $args{'file'} = $filename; + $args{'skip_actions'} = 1; + $args{'action_skip_warn'} = 1; + + #print $filename; + my $model = BNGModel->new(); + $model->initialize(); + + #print "Opening file: ".$filename."\n"; + my $err = $model->readModel(\%args) ; + + if ($err) { print "ERROR:".$err."\n";} + + return $model; +} + +sub display_help +{ + + + print qq{ +---------------------------------------------/ HELP MENU /---------- + +SYNOPSIS: + + visualize.pl --help show this help menu + visualize.pl --help --type TYPE show help on visualization of type TYPE + visualize.pl --type TYPE make visualization of type TYPE + + Allowed types: {ruleviz_pattern, ruleviz_operation, regulatory, contactmap } + Default type when --type is not used: regulatory + +OPTIONS: + + File I/O + -------- + --bngl FILE use BNGL model file (required) + --opts FILE1 [--opts FILE2 [..]] use input options files FILE1 FILE2 .. (optional) + --suffix "STR" add suffix STR to output filename (optional) + +USAGE: + Visualizing individual rules + ---------------------------- + visualize.pl --type ruleviz_pattern|ruleviz_operation [--each] + + ruleviz_pattern: rules are visualized as bipartite graphs with embedded pattern graphs + ruleviz_operation: rules are visualized as pattern graphs with graph operation nodes + each: enable output of separate gml file for each rule + + Visualizing contact map + ----------------------- + visualize.pl --type contactmap + + Visualizing regulatory graphs of individual rules + ------------------------------------------------- + visualize.pl --type regulatory [--each] [--background] + + background: turning background on shows all nodes (default is background off) + each: enable output of a separate gml file for each rule + + Visualizing text-only regulatory graph of model + ----------------------------------------------- + visualize.pl --type regulatory --background --textonly + + Visualizing regulatory graph of model + ------------------------------------- + visualize.pl --type regulatory [--background] [--groups [--collapse]] [--filter --level INT] [--opts FILE1 [--opts FILE2 [..] ] ] + + background: turning background on shows all nodes (default is background off) + groups: enable automated grouping of rules and user-assisted grouping of patterns + collapse: replace groups of nodes by a single node representative node + filter: filter regulatory graph starting from seed nodes and traversing edges upto an integer level deep + opts: one or more options files + + groups, background and filter options can be defined in options files which have the following structure: + + begin background + begin include + + end include + + begin exclude + + end exclude + end background + + begin filter + + end filter + + begin classes + begin classname + + end classname + end classes + + is a whitespace-separated list of patterns. + 'classname' refers to arbitrary names for pattern classes. + All blocks are optional. + + Include and exclude blocks determine which patterns are + included and excluded in the list of background patterns. + Filter block is for listing seed nodes for filtering regulatory graph. + +}; + return ""; +} + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/XML/TreePP.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/XML/TreePP.pm new file mode 100644 index 000000000..04f859552 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/XML/TreePP.pm @@ -0,0 +1,1331 @@ +=head1 NAME + +XML::TreePP -- Pure Perl implementation for parsing/writing XML documents + +=head1 SYNOPSIS + +parse an XML document from file into hash tree: + + use XML::TreePP; + my $tpp = XML::TreePP->new(); + my $tree = $tpp->parsefile( "index.rdf" ); + print "Title: ", $tree->{"rdf:RDF"}->{item}->[0]->{title}, "\n"; + print "URL: ", $tree->{"rdf:RDF"}->{item}->[0]->{link}, "\n"; + +write an XML document as string from hash tree: + + use XML::TreePP; + my $tpp = XML::TreePP->new(); + my $tree = { rss => { channel => { item => [ { + title => "The Perl Directory", + link => "http://www.perl.org/", + }, { + title => "The Comprehensive Perl Archive Network", + link => "http://cpan.perl.org/", + } ] } } }; + my $xml = $tpp->write( $tree ); + print $xml; + +get a remote XML document by HTTP-GET and parse it into hash tree: + + use XML::TreePP; + my $tpp = XML::TreePP->new(); + my $tree = $tpp->parsehttp( GET => "http://use.perl.org/index.rss" ); + print "Title: ", $tree->{"rdf:RDF"}->{channel}->{title}, "\n"; + print "URL: ", $tree->{"rdf:RDF"}->{channel}->{link}, "\n"; + +get a remote XML document by HTTP-POST and parse it into hash tree: + + use XML::TreePP; + my $tpp = XML::TreePP->new( force_array => [qw( item )] ); + my $cgiurl = "http://search.hatena.ne.jp/keyword"; + my $keyword = "ajax"; + my $cgiquery = "mode=rss2&word=".$keyword; + my $tree = $tpp->parsehttp( POST => $cgiurl, $cgiquery ); + print "Link: ", $tree->{rss}->{channel}->{item}->[0]->{link}, "\n"; + print "Desc: ", $tree->{rss}->{channel}->{item}->[0]->{description}, "\n"; + +=head1 DESCRIPTION + +XML::TreePP module parses an XML document and expands it for a hash tree. +This generates an XML document from a hash tree as the opposite way around. +This is a pure Perl implementation and requires no modules depended. +This can also fetch and parse an XML document from remote web server +like the XMLHttpRequest object does at JavaScript language. + +=head1 EXAMPLES + +=head2 Parse XML file + +Sample XML document: + + + + Yasuhisa + Chizuko + + Shiori + Yusuke + Kairi + + + +Sample program to read a xml file and dump it: + + use XML::TreePP; + use Data::Dumper; + my $tpp = XML::TreePP->new(); + my $tree = $tpp->parsefile( "family.xml" ); + my $text = Dumper( $tree ); + print $text; + +Result dumped: + + $VAR1 = { + 'family' => { + '-name' => 'Kawasaki', + 'father' => 'Yasuhisa', + 'mother' => 'Chizuko', + 'children' => { + 'girl' => 'Shiori' + 'boy' => [ + 'Yusuke', + 'Kairi' + ], + } + } + }; + +Details: + + print $tree->{family}->{father}; # the father's given name. + +The prefix '-' is added on every attribute's name. + + print $tree->{family}->{"-name"}; # the family name of the family + +The array is used because the family has two boys. + + print $tree->{family}->{children}->{boy}->[1]; # The second boy's name + print $tree->{family}->{children}->{girl}; # The girl's name + +=head2 Text node and attributes: + +If a element has both of a text node and attributes +or both of a text node and other child nodes, +value of a text node is moved to C<#text> like child nodes. + + use XML::TreePP; + use Data::Dumper; + my $tpp = XML::TreePP->new(); + my $source = 'Kawasaki Yusuke'; + my $tree = $tpp->parse( $source ); + my $text = Dumper( $tree ); + print $text; + +The result dumped is following: + + $VAR1 = { + 'span' => { + '-class' => 'author', + '#text' => 'Kawasaki Yusuke' + } + }; + +The special node name of C<#text> is used because this elements +has attribute(s) in addition to the text node. +See also L option. + +=head1 METHODS + +=head2 new + +This constructor method returns a new XML::TreePP object with C<%options>. + + $tpp = XML::TreePP->new( %options ); + +=head2 set + +This method sets a option value for C. +If C<$option_value> is not defined, its option is deleted. + + $tpp->set( option_name => $option_value ); + +See OPTIONS section below for details. + +=head2 get + +This method returns a current option value for C. + + $tpp->get( 'option_name' ); + +=head2 parse + +This method reads an XML document by string and returns a hash tree converted. +The first argument is a scalar or a reference to a scalar. + + $tree = $tpp->parse( $source ); + +=head2 parsefile + +This method reads an XML document by file and returns a hash tree converted. +The first argument is a filename. + + $tree = $tpp->parsefile( $file ); + +=head2 parsehttp + +This method receives an XML document from a remote server via HTTP and +returns a hash tree converted. + + $tree = $tpp->parsehttp( $method, $url, $body, $head ); + +C<$method> is a method of HTTP connection: GET/POST/PUT/DELETE +C<$url> is an URI of an XML file. +C<$body> is a request body when you use POST method. +C<$head> is a request headers as a hash ref. +L module or L module is required to fetch a file. + + ( $tree, $xml, $code ) = $tpp->parsehttp( $method, $url, $body, $head ); + +In array context, This method returns also raw XML document received +and HTTP response's status code. + +=head2 write + +This method parses a hash tree and returns an XML document as a string. + + $source = $tpp->write( $tree, $encode ); + +C<$tree> is a reference to a hash tree. + +=head2 writefile + +This method parses a hash tree and writes an XML document into a file. + + $tpp->writefile( $file, $tree, $encode ); + +C<$file> is a filename to create. +C<$tree> is a reference to a hash tree. + +=head1 OPTIONS FOR PARSING XML + +This module accepts option parameters following: + +=head2 force_array + +This option allows you to specify a list of element names which +should always be forced into an array representation. + + $tpp->set( force_array => [ 'rdf:li', 'item', '-xmlns' ] ); + +The default value is null, it means that context of the elements +will determine to make array or to keep it scalar or hash. +Note that the special wildcard name C<'*'> means all elements. + +=head2 force_hash + +This option allows you to specify a list of element names which +should always be forced into an hash representation. + + $tpp->set( force_hash => [ 'item', 'image' ] ); + +The default value is null, it means that context of the elements +will determine to make hash or to keep it scalar as a text node. +See also L option below. +Note that the special wildcard name C<'*'> means all elements. + +=head2 cdata_scalar_ref + +This option allows you to convert a cdata section into a reference +for scalar on parsing an XML document. + + $tpp->set( cdata_scalar_ref => 1 ); + +The default value is false, it means that each cdata section is converted into a scalar. + +=head2 user_agent + +This option allows you to specify a HTTP_USER_AGENT string which +is used by parsehttp() method. + + $tpp->set( user_agent => 'Mozilla/4.0 (compatible; ...)' ); + +The default string is C<'XML-TreePP/#.##'>, where C<'#.##'> is +substituted with the version number of this library. + +=head2 http_lite + +This option forces pasrsehttp() method to use a L instance. + + my $http = HTTP::Lite->new(); + $tpp->set( http_lite => $http ); + +=head2 lwp_useragent + +This option forces parsehttp() method to use a L instance. + + my $ua = LWP::UserAgent->new(); + $ua->timeout( 60 ); + $ua->env_proxy; + $tpp->set( lwp_useragent => $ua ); + +You may use this with L. + +=head2 base_class + +This blesses class name for each element's hashref. +Each class is named straight as a child class of it parent class. + + $tpp->set( base_class => 'MyElement' ); + my $xml = 'text'; + my $tree = $tpp->parse( $xml ); + print ref $tree->{root}->{parent}->{child}, "\n"; + +A hash for element above is blessed to C +class. You may use this with L. + +=head2 elem_class + +This blesses class name for each element's hashref. +Each class is named horizontally under the direct child of C. + + $tpp->set( base_class => 'MyElement' ); + my $xml = 'text'; + my $tree = $tpp->parse( $xml ); + print ref $tree->{root}->{parent}->{child}, "\n"; + +A hash for element above is blessed to C class. + +=head2 xml_deref + +This option dereferences the numeric character references, like ë, +漢, etc., in an XML document when this value is true. + + $tpp->set( xml_deref => 1 ); + +Note that, for security reasons and your convenient, +this module dereferences the predefined character entity references, +&, <, >, ' and ", and the numeric character +references up to U+007F without xml_deref per default. + +=head2 require_xml_decl + +This option requires XML declaration at the top of XML document to parse. + + $tpp->set( require_xml_decl => 1 ); + +This will die when declration not found. + +=head1 OPTIONS FOR WRITING XML + +=head2 first_out + +This option allows you to specify a list of element/attribute +names which should always appears at first on output XML document. + + $tpp->set( first_out => [ 'link', 'title', '-type' ] ); + +The default value is null, it means alphabetical order is used. + +=head2 last_out + +This option allows you to specify a list of element/attribute +names which should always appears at last on output XML document. + + $tpp->set( last_out => [ 'items', 'item', 'entry' ] ); + +=head2 indent + +This makes the output more human readable by indenting appropriately. + + $tpp->set( indent => 2 ); + +This doesn't strictly follow the XML specification but does looks nice. + +=head2 xml_decl + +This module inserts an XML declaration on top of the XML document generated +per default. This option forces to change it to another or just remove it. + + $tpp->set( xml_decl => '' ); + +=head2 output_encoding + +This option allows you to specify a encoding of the XML document generated +by write/writefile methods. + + $tpp->set( output_encoding => 'UTF-8' ); + +On Perl 5.8.0 and later, you can select it from every +encodings supported by Encode.pm. On Perl 5.6.x and before with +Jcode.pm, you can use C, C, C and +C. The default value is C which is recommended encoding. + +=head1 OPTIONS FOR BOTH + +=head2 utf8_flag + +This makes utf8 flag on for every element's value parsed +and makes it on for the XML document generated as well. + + $tpp->set( utf8_flag => 1 ); + +Perl 5.8.1 or later is required to use this. + +=head2 attr_prefix + +This option allows you to specify a prefix character(s) which +is inserted before each attribute names. + + $tpp->set( attr_prefix => '@' ); + +The default character is C<'-'>. +Or set C<'@'> to access attribute values like E4X, ECMAScript for XML. +Zero-length prefix C<''> is available as well, it means no prefix is added. + +=head2 text_node_key + +This option allows you to specify a hash key for text nodes. + + $tpp->set( text_node_key => '#text' ); + +The default key is C<#text>. + +=head2 ignore_error + +This module calls Carp::croak function on an error per default. +This option makes all errors ignored and just returns. + + $tpp->set( ignore_error => 1 ); + +=head2 use_ixhash + +This option keeps the order for each element appeared in XML. +L module is required. + + $tpp->set( use_ixhash => 1 ); + +This makes parsing performance slow. +(about 100% slower than default) + +=head1 AUTHOR + +Yusuke Kawasaki, http://www.kawa.net/ + +=head1 COPYRIGHT + +The following copyright notice applies to all the files provided in +this distribution, including binary files, unless explicitly noted +otherwise. + +Copyright 2006-2010 Yusuke Kawasaki + +=head1 LICENSE + +This library is free software; you can redistribute it and/or modify +it under the same terms as Perl itself. + +=cut + +package XML::TreePP; +use strict; +use Carp; +use Symbol; + +use vars qw( $VERSION ); +$VERSION = '0.41'; + +my $XML_ENCODING = 'UTF-8'; +my $INTERNAL_ENCODING = 'UTF-8'; +my $USER_AGENT = 'XML-TreePP/'.$VERSION.' '; +my $ATTR_PREFIX = '-'; +my $TEXT_NODE_KEY = '#text'; +my $USE_ENCODE_PM = ( $] >= 5.008 ); +my $ALLOW_UTF8_FLAG = ( $] >= 5.008001 ); + +sub new { + my $package = shift; + my $self = {@_}; + bless $self, $package; + $self; +} + +sub die { + my $self = shift; + my $mess = shift; + return if $self->{ignore_error}; + Carp::croak $mess; +} + +sub warn { + my $self = shift; + my $mess = shift; + return if $self->{ignore_error}; + Carp::carp $mess; +} + +sub set { + my $self = shift; + my $key = shift; + my $val = shift; + if ( defined $val ) { + $self->{$key} = $val; + } + else { + delete $self->{$key}; + } +} + +sub get { + my $self = shift; + my $key = shift; + $self->{$key} if exists $self->{$key}; +} + +sub writefile { + my $self = shift; + my $file = shift; + my $tree = shift or return $self->die( 'Invalid tree' ); + my $encode = shift; + return $self->die( 'Invalid filename' ) unless defined $file; + my $text = $self->write( $tree, $encode ); + if ( $ALLOW_UTF8_FLAG && utf8::is_utf8( $text ) ) { + utf8::encode( $text ); + } + $self->write_raw_xml( $file, $text ); +} + +sub write { + my $self = shift; + my $tree = shift or return $self->die( 'Invalid tree' ); + my $from = $self->{internal_encoding} || $INTERNAL_ENCODING; + my $to = shift || $self->{output_encoding} || $XML_ENCODING; + my $decl = $self->{xml_decl}; + $decl = '' unless defined $decl; + + local $self->{__first_out}; + if ( exists $self->{first_out} ) { + my $keys = $self->{first_out}; + $keys = [$keys] unless ref $keys; + $self->{__first_out} = { map { $keys->[$_] => $_ } 0 .. $#$keys }; + } + + local $self->{__last_out}; + if ( exists $self->{last_out} ) { + my $keys = $self->{last_out}; + $keys = [$keys] unless ref $keys; + $self->{__last_out} = { map { $keys->[$_] => $_ } 0 .. $#$keys }; + } + + my $tnk = $self->{text_node_key} if exists $self->{text_node_key}; + $tnk = $TEXT_NODE_KEY unless defined $tnk; + local $self->{text_node_key} = $tnk; + + my $apre = $self->{attr_prefix} if exists $self->{attr_prefix}; + $apre = $ATTR_PREFIX unless defined $apre; + local $self->{__attr_prefix_len} = length($apre); + local $self->{__attr_prefix_rex} = $apre; + + local $self->{__indent}; + if ( exists $self->{indent} && $self->{indent} ) { + $self->{__indent} = ' ' x $self->{indent}; + } + + if ( ! UNIVERSAL::isa( $tree, 'HASH' )) { + return $self->die( 'Invalid tree' ); + } + + my $text = $self->hash_to_xml( undef, $tree ); + if ( $from && $to ) { + my $stat = $self->encode_from_to( \$text, $from, $to ); + return $self->die( "Unsupported encoding: $to" ) unless $stat; + } + + return $text if ( $decl eq '' ); + join( "\n", $decl, $text ); +} + +sub parsehttp { + my $self = shift; + + local $self->{__user_agent}; + if ( exists $self->{user_agent} ) { + my $agent = $self->{user_agent}; + $agent .= $USER_AGENT if ( $agent =~ /\s$/s ); + $self->{__user_agent} = $agent if ( $agent ne '' ); + } else { + $self->{__user_agent} = $USER_AGENT; + } + + my $http = $self->{__http_module}; + unless ( $http ) { + $http = $self->find_http_module(@_); + $self->{__http_module} = $http; + } + if ( $http eq 'LWP::UserAgent' ) { + return $self->parsehttp_lwp(@_); + } + elsif ( $http eq 'HTTP::Lite' ) { + return $self->parsehttp_lite(@_); + } + else { + return $self->die( "LWP::UserAgent or HTTP::Lite is required: $_[1]" ); + } +} + +sub find_http_module { + my $self = shift || {}; + + if ( exists $self->{lwp_useragent} && ref $self->{lwp_useragent} ) { + return 'LWP::UserAgent' if defined $LWP::UserAgent::VERSION; + return 'LWP::UserAgent' if &load_lwp_useragent(); + return $self->die( "LWP::UserAgent is required: $_[1]" ); + } + + if ( exists $self->{http_lite} && ref $self->{http_lite} ) { + return 'HTTP::Lite' if defined $HTTP::Lite::VERSION; + return 'HTTP::Lite' if &load_http_lite(); + return $self->die( "HTTP::Lite is required: $_[1]" ); + } + + return 'LWP::UserAgent' if defined $LWP::UserAgent::VERSION; + return 'HTTP::Lite' if defined $HTTP::Lite::VERSION; + return 'LWP::UserAgent' if &load_lwp_useragent(); + return 'HTTP::Lite' if &load_http_lite(); + return $self->die( "LWP::UserAgent or HTTP::Lite is required: $_[1]" ); +} + +sub load_lwp_useragent { + return $LWP::UserAgent::VERSION if defined $LWP::UserAgent::VERSION; + local $@; + eval { require LWP::UserAgent; }; + $LWP::UserAgent::VERSION; +} + +sub load_http_lite { + return $HTTP::Lite::VERSION if defined $HTTP::Lite::VERSION; + local $@; + eval { require HTTP::Lite; }; + $HTTP::Lite::VERSION; +} + +sub load_tie_ixhash { + return $Tie::IxHash::VERSION if defined $Tie::IxHash::VERSION; + local $@; + eval { require Tie::IxHash; }; + $Tie::IxHash::VERSION; +} + +sub parsehttp_lwp { + my $self = shift; + my $method = shift or return $self->die( 'Invalid HTTP method' ); + my $url = shift or return $self->die( 'Invalid URL' ); + my $body = shift; + my $header = shift; + + my $ua = $self->{lwp_useragent} if exists $self->{lwp_useragent}; + if ( ! ref $ua ) { + $ua = LWP::UserAgent->new(); + $ua->timeout(10); + $ua->env_proxy(); + $ua->agent( $self->{__user_agent} ) if defined $self->{__user_agent}; + } else { + $ua->agent( $self->{__user_agent} ) if exists $self->{user_agent}; + } + + my $req = HTTP::Request->new( $method, $url ); + my $ct = 0; + if ( ref $header ) { + foreach my $field ( sort keys %$header ) { + my $value = $header->{$field}; + $req->header( $field => $value ); + $ct ++ if ( $field =~ /^Content-Type$/i ); + } + } + if ( defined $body && ! $ct ) { + $req->header( 'Content-Type' => 'application/x-www-form-urlencoded' ); + } + $req->content($body) if defined $body; + my $res = $ua->request($req); + my $code = $res->code(); + my $text; + if ( $res->can( 'decoded_content' )) { + $text = $res->decoded_content( charset => 'none' ); + } else { + $text = $res->content(); # less than LWP 5.802 + } + my $tree = $self->parse( \$text ) if $res->is_success(); + wantarray ? ( $tree, $text, $code ) : $tree; +} + +sub parsehttp_lite { + my $self = shift; + my $method = shift or return $self->die( 'Invalid HTTP method' ); + my $url = shift or return $self->die( 'Invalid URL' ); + my $body = shift; + my $header = shift; + + my $http = HTTP::Lite->new(); + $http->method($method); + my $ua = 0; + if ( ref $header ) { + foreach my $field ( sort keys %$header ) { + my $value = $header->{$field}; + $http->add_req_header( $field, $value ); + $ua ++ if ( $field =~ /^User-Agent$/i ); + } + } + if ( defined $self->{__user_agent} && ! $ua ) { + $http->add_req_header( 'User-Agent', $self->{__user_agent} ); + } + $http->{content} = $body if defined $body; + my $code = $http->request($url) or return; + my $text = $http->body(); + my $tree = $self->parse( \$text ); + wantarray ? ( $tree, $text, $code ) : $tree; +} + +sub parsefile { + my $self = shift; + my $file = shift; + return $self->die( 'Invalid filename' ) unless defined $file; + my $text = $self->read_raw_xml($file); + $self->parse( \$text ); +} + +sub parse { + my $self = shift; + my $text = ref $_[0] ? ${$_[0]} : $_[0]; + return $self->die( 'Null XML source' ) unless defined $text; + + my $from = &xml_decl_encoding(\$text) || $XML_ENCODING; + my $to = $self->{internal_encoding} || $INTERNAL_ENCODING; + if ( $from && $to ) { + my $stat = $self->encode_from_to( \$text, $from, $to ); + return $self->die( "Unsupported encoding: $from" ) unless $stat; + } + + local $self->{__force_array}; + local $self->{__force_array_all}; + if ( exists $self->{force_array} ) { + my $force = $self->{force_array}; + $force = [$force] unless ref $force; + $self->{__force_array} = { map { $_ => 1 } @$force }; + $self->{__force_array_all} = $self->{__force_array}->{'*'}; + } + + local $self->{__force_hash}; + local $self->{__force_hash_all}; + if ( exists $self->{force_hash} ) { + my $force = $self->{force_hash}; + $force = [$force] unless ref $force; + $self->{__force_hash} = { map { $_ => 1 } @$force }; + $self->{__force_hash_all} = $self->{__force_hash}->{'*'}; + } + + my $tnk = $self->{text_node_key} if exists $self->{text_node_key}; + $tnk = $TEXT_NODE_KEY unless defined $tnk; + local $self->{text_node_key} = $tnk; + + my $apre = $self->{attr_prefix} if exists $self->{attr_prefix}; + $apre = $ATTR_PREFIX unless defined $apre; + local $self->{attr_prefix} = $apre; + + if ( exists $self->{use_ixhash} && $self->{use_ixhash} ) { + return $self->die( "Tie::IxHash is required." ) unless &load_tie_ixhash(); + } + + # Avoid segfaults when receving random input (RT #42441) + if ( exists $self->{require_xml_decl} && $self->{require_xml_decl} ) { + return $self->die( "XML declaration not found" ) unless looks_like_xml(\$text); + } + + my $flat = $self->xml_to_flat(\$text); + my $class = $self->{base_class} if exists $self->{base_class}; + my $tree = $self->flat_to_tree( $flat, '', $class ); + if ( ref $tree ) { + if ( defined $class ) { + bless( $tree, $class ); + } + elsif ( exists $self->{elem_class} && $self->{elem_class} ) { + bless( $tree, $self->{elem_class} ); + } + } + wantarray ? ( $tree, $text ) : $tree; +} + +sub xml_to_flat { + my $self = shift; + my $textref = shift; # reference + my $flat = []; + my $prefix = $self->{attr_prefix}; + my $ixhash = ( exists $self->{use_ixhash} && $self->{use_ixhash} ); + + my $deref = \&xml_unescape; + my $xml_deref = ( exists $self->{xml_deref} && $self->{xml_deref} ); + if ( $xml_deref ) { + if (( exists $self->{utf8_flag} && $self->{utf8_flag} ) || + ( $ALLOW_UTF8_FLAG && utf8::is_utf8( $$textref ))) { + $deref = \&xml_deref_string; + } else { + $deref = \&xml_deref_octet; + } + } + + while ( $$textref =~ m{ + ([^<]*) < + (( + \? ([^<>]*) \? + )|( + \!\[CDATA\[(.*?)\]\] + )|( + \!DOCTYPE\s+([^\[\]<>]*(?:\[.*?\]\s*)?) + )|( + \!--(.*?)-- + )|( + ([^\!\?\s<>](?:"[^"]*"|'[^']*'|[^"'<>])*) + )) + > ([^<]*) + }sxg ) { + my ( + $ahead, $match, $typePI, $contPI, $typeCDATA, + $contCDATA, $typeDocT, $contDocT, $typeCmnt, $contCmnt, + $typeElem, $contElem, $follow + ) + = ( $1, $2, $3, $4, $5, $6, $7, $8, $9, $10, $11, $12, $13 ); + if ( defined $ahead && $ahead =~ /\S/ ) { + $ahead =~ s/([^\040-\076])/sprintf("\\x%02X",ord($1))/eg; + $self->warn( "Invalid string: [$ahead] before <$match>" ); + } + + if ($typeElem) { # Element + my $node = {}; + if ( $contElem =~ s#^/## ) { + $node->{endTag}++; + } + elsif ( $contElem =~ s#/$## ) { + $node->{emptyTag}++; + } + else { + $node->{startTag}++; + } + $node->{tagName} = $1 if ( $contElem =~ s#^(\S+)\s*## ); + unless ( $node->{endTag} ) { + my $attr; + while ( $contElem =~ m{ + ([^\s\=\"\']+)\s*=\s*(?:(")(.*?)"|'(.*?)') + }sxg ) { + my $key = $1; + my $val = &$deref( $2 ? $3 : $4 ); + if ( ! ref $attr ) { + $attr = {}; + tie( %$attr, 'Tie::IxHash' ) if $ixhash; + } + $attr->{$prefix.$key} = $val; + } + $node->{attributes} = $attr if ref $attr; + } + push( @$flat, $node ); + } + elsif ($typeCDATA) { ## CDATASection + if ( exists $self->{cdata_scalar_ref} && $self->{cdata_scalar_ref} ) { + push( @$flat, \$contCDATA ); # as reference for scalar + } + else { + push( @$flat, $contCDATA ); # as scalar like text node + } + } + elsif ($typeCmnt) { # Comment (ignore) + } + elsif ($typeDocT) { # DocumentType (ignore) + } + elsif ($typePI) { # ProcessingInstruction (ignore) + } + else { + $self->warn( "Invalid Tag: <$match>" ); + } + if ( $follow =~ /\S/ ) { # text node + my $val = &$deref($follow); + push( @$flat, $val ); + } + } + $flat; +} + +sub flat_to_tree { + my $self = shift; + my $source = shift; + my $parent = shift; + my $class = shift; + my $tree = {}; + my $text = []; + + if ( exists $self->{use_ixhash} && $self->{use_ixhash} ) { + tie( %$tree, 'Tie::IxHash' ); + } + + while ( scalar @$source ) { + my $node = shift @$source; + if ( !ref $node || UNIVERSAL::isa( $node, "SCALAR" ) ) { + push( @$text, $node ); # cdata or text node + next; + } + my $name = $node->{tagName}; + if ( $node->{endTag} ) { + last if ( $parent eq $name ); + return $self->die( "Invalid tag sequence: <$parent>" ); + } + my $elem = $node->{attributes}; + my $forcehash = $self->{__force_hash_all} || $self->{__force_hash}->{$name}; + my $subclass; + if ( defined $class ) { + my $escname = $name; + $escname =~ s/\W/_/sg; + $subclass = $class.'::'.$escname; + } + if ( $node->{startTag} ) { # recursive call + my $child = $self->flat_to_tree( $source, $name, $subclass ); + next unless defined $child; + my $hasattr = scalar keys %$elem if ref $elem; + if ( UNIVERSAL::isa( $child, "HASH" ) ) { + if ( $hasattr ) { + # some attributes and some child nodes + %$elem = ( %$elem, %$child ); + } + else { + # some child nodes without attributes + $elem = $child; + } + } + else { + if ( $hasattr ) { + # some attributes and text node + $elem->{$self->{text_node_key}} = $child; + } + elsif ( $forcehash ) { + # only text node without attributes + $elem = { $self->{text_node_key} => $child }; + } + else { + # text node without attributes + $elem = $child; + } + } + } + elsif ( $forcehash && ! ref $elem ) { + $elem = {}; + } + # bless to a class by base_class or elem_class + if ( ref $elem && UNIVERSAL::isa( $elem, "HASH" ) ) { + if ( defined $subclass ) { + bless( $elem, $subclass ); + } elsif ( exists $self->{elem_class} && $self->{elem_class} ) { + my $escname = $name; + $escname =~ s/\W/_/sg; + my $elmclass = $self->{elem_class}.'::'.$escname; + bless( $elem, $elmclass ); + } + } + # next unless defined $elem; + $tree->{$name} ||= []; + push( @{ $tree->{$name} }, $elem ); + } + if ( ! $self->{__force_array_all} ) { + foreach my $key ( keys %$tree ) { + next if $self->{__force_array}->{$key}; + next if ( 1 < scalar @{ $tree->{$key} } ); + $tree->{$key} = shift @{ $tree->{$key} }; + } + } + my $haschild = scalar keys %$tree; + if ( scalar @$text ) { + if ( scalar @$text == 1 ) { + # one text node (normal) + $text = shift @$text; + } + elsif ( ! scalar grep {ref $_} @$text ) { + # some text node splitted + $text = join( '', @$text ); + } + else { + # some cdata node + my $join = join( '', map {ref $_ ? $$_ : $_} @$text ); + $text = \$join; + } + if ( $haschild ) { + # some child nodes and also text node + $tree->{$self->{text_node_key}} = $text; + } + else { + # only text node without child nodes + $tree = $text; + } + } + elsif ( ! $haschild ) { + # no child and no text + $tree = ""; + } + $tree; +} + +sub hash_to_xml { + my $self = shift; + my $name = shift; + my $hash = shift; + my $out = []; + my $attr = []; + my $allkeys = [ keys %$hash ]; + my $fo = $self->{__first_out} if ref $self->{__first_out}; + my $lo = $self->{__last_out} if ref $self->{__last_out}; + my $firstkeys = [ sort { $fo->{$a} <=> $fo->{$b} } grep { exists $fo->{$_} } @$allkeys ] if ref $fo; + my $lastkeys = [ sort { $lo->{$a} <=> $lo->{$b} } grep { exists $lo->{$_} } @$allkeys ] if ref $lo; + $allkeys = [ grep { ! exists $fo->{$_} } @$allkeys ] if ref $fo; + $allkeys = [ grep { ! exists $lo->{$_} } @$allkeys ] if ref $lo; + unless ( exists $self->{use_ixhash} && $self->{use_ixhash} ) { + $allkeys = [ sort @$allkeys ]; + } + my $prelen = $self->{__attr_prefix_len}; + my $pregex = $self->{__attr_prefix_rex}; + my $textnk = $self->{text_node_key}; + + foreach my $keys ( $firstkeys, $allkeys, $lastkeys ) { + next unless ref $keys; + my $elemkey = $prelen ? [ grep { substr($_,0,$prelen) ne $pregex } @$keys ] : $keys; + my $attrkey = $prelen ? [ grep { substr($_,0,$prelen) eq $pregex } @$keys ] : []; + + foreach my $key ( @$elemkey ) { + my $val = $hash->{$key}; + if ( !defined $val ) { + next if ($key eq $textnk); + push( @$out, "<$key />" ); + } + elsif ( UNIVERSAL::isa( $val, 'HASH' ) ) { + my $child = $self->hash_to_xml( $key, $val ); + push( @$out, $child ); + } + elsif ( UNIVERSAL::isa( $val, 'ARRAY' ) ) { + my $child = $self->array_to_xml( $key, $val ); + push( @$out, $child ); + } + elsif ( UNIVERSAL::isa( $val, 'SCALAR' ) ) { + my $child = $self->scalaref_to_cdata( $key, $val ); + push( @$out, $child ); + } + else { + my $ref = ref $val; + $self->warn( "Unsupported reference type: $ref in $key" ) if $ref; + my $child = $self->scalar_to_xml( $key, $val ); + push( @$out, $child ); + } + } + + foreach my $key ( @$attrkey ) { + my $name = substr( $key, $prelen ); + my $val = &xml_escape( $hash->{$key} ); + push( @$attr, ' ' . $name . '="' . $val . '"' ); + } + } + my $jattr = join( '', @$attr ); + + if ( defined $name && scalar @$out && ! grep { ! /^{__indent} ) { + s/^(\s*<)/$self->{__indent}$1/mg foreach @$out; + } + unshift( @$out, "\n" ); + } + + my $text = join( '', @$out ); + if ( defined $name ) { + if ( scalar @$out ) { + $text = "<$name$jattr>$text\n"; + } + else { + $text = "<$name$jattr />\n"; + } + } + $text; +} + +sub array_to_xml { + my $self = shift; + my $name = shift; + my $array = shift; + my $out = []; + foreach my $val (@$array) { + if ( !defined $val ) { + push( @$out, "<$name />\n" ); + } + elsif ( UNIVERSAL::isa( $val, 'HASH' ) ) { + my $child = $self->hash_to_xml( $name, $val ); + push( @$out, $child ); + } + elsif ( UNIVERSAL::isa( $val, 'ARRAY' ) ) { + my $child = $self->array_to_xml( $name, $val ); + push( @$out, $child ); + } + elsif ( UNIVERSAL::isa( $val, 'SCALAR' ) ) { + my $child = $self->scalaref_to_cdata( $name, $val ); + push( @$out, $child ); + } + else { + my $ref = ref $val; + $self->warn( "Unsupported reference type: $ref in $name" ) if $ref; + my $child = $self->scalar_to_xml( $name, $val ); + push( @$out, $child ); + } + } + + my $text = join( '', @$out ); + $text; +} + +sub scalaref_to_cdata { + my $self = shift; + my $name = shift; + my $ref = shift; + my $data = defined $$ref ? $$ref : ''; + $data =~ s#(]])(>)#$1]]>'; + $text = "<$name>$text\n" if ( $name ne $self->{text_node_key} ); + $text; +} + +sub scalar_to_xml { + my $self = shift; + my $name = shift; + my $scalar = shift; + my $copy = $scalar; + my $text = &xml_escape($copy); + $text = "<$name>$text\n" if ( $name ne $self->{text_node_key} ); + $text; +} + +sub write_raw_xml { + my $self = shift; + my $file = shift; + my $fh = Symbol::gensym(); + open( $fh, ">$file" ) or return $self->die( "$! - $file" ); + print $fh @_; + close($fh); +} + +sub read_raw_xml { + my $self = shift; + my $file = shift; + my $fh = Symbol::gensym(); + open( $fh, $file ) or return $self->die( "$! - $file" ); + local $/ = undef; + my $text = <$fh>; + close($fh); + $text; +} + +sub looks_like_xml { + my $textref = shift; + my $args = ( $$textref =~ /^(?:\s*\xEF\xBB\xBF)?\s*<\?xml(\s+\S.*)\?>/s )[0]; + if ( ! $args ) { + return; + } + return $args; +} + +sub xml_decl_encoding { + my $textref = shift; + return unless defined $$textref; + my $args = looks_like_xml($textref) or return; + my $getcode = ( $args =~ /\s+encoding=(".*?"|'.*?')/ )[0] or return; + $getcode =~ s/^['"]//; + $getcode =~ s/['"]$//; + $getcode; +} + +sub encode_from_to { + my $self = shift; + my $txtref = shift or return; + my $from = shift or return; + my $to = shift or return; + + unless ( defined $Encode::EUCJPMS::VERSION ) { + $from = 'EUC-JP' if ( $from =~ /\beuc-?jp-?(win|ms)$/i ); + $to = 'EUC-JP' if ( $to =~ /\beuc-?jp-?(win|ms)$/i ); + } + + my $RE_IS_UTF8 = qr/^utf-?8$/i; + if ( $from =~ $RE_IS_UTF8 ) { + $$txtref =~ s/^\xEF\xBB\xBF//s; # UTF-8 BOM (Byte Order Mark) + } + + my $setflag = $self->{utf8_flag} if exists $self->{utf8_flag}; + if ( ! $ALLOW_UTF8_FLAG && $setflag ) { + return $self->die( "Perl 5.8.1 is required for utf8_flag: $]" ); + } + + if ( $USE_ENCODE_PM ) { + &load_encode(); + my $encver = ( $Encode::VERSION =~ /^([\d\.]+)/ )[0]; + my $check = ( $encver < 2.13 ) ? 0x400 : Encode::FB_XMLCREF(); + + my $encfrom = Encode::find_encoding($from) if $from; + return $self->die( "Unknown encoding: $from" ) unless ref $encfrom; + my $encto = Encode::find_encoding($to) if $to; + return $self->die( "Unknown encoding: $to" ) unless ref $encto; + + if ( $ALLOW_UTF8_FLAG && utf8::is_utf8( $$txtref ) ) { + if ( $to =~ $RE_IS_UTF8 ) { + # skip + } else { + $$txtref = $encto->encode( $$txtref, $check ); + } + } else { + $$txtref = $encfrom->decode( $$txtref ); + if ( $to =~ $RE_IS_UTF8 && $setflag ) { + # skip + } else { + $$txtref = $encto->encode( $$txtref, $check ); + } + } + } + elsif ( ( uc($from) eq 'ISO-8859-1' + || uc($from) eq 'US-ASCII' + || uc($from) eq 'LATIN-1' ) && uc($to) eq 'UTF-8' ) { + &latin1_to_utf8($txtref); + } + else { + my $jfrom = &get_jcode_name($from); + my $jto = &get_jcode_name($to); + return $to if ( uc($jfrom) eq uc($jto) ); + if ( $jfrom && $jto ) { + &load_jcode(); + if ( defined $Jcode::VERSION ) { + Jcode::convert( $txtref, $jto, $jfrom ); + } + else { + return $self->die( "Jcode.pm is required: $from to $to" ); + } + } + else { + return $self->die( "Encode.pm is required: $from to $to" ); + } + } + $to; +} + +sub load_jcode { + return if defined $Jcode::VERSION; + local $@; + eval { require Jcode; }; +} + +sub load_encode { + return if defined $Encode::VERSION; + local $@; + eval { require Encode; }; +} + +sub latin1_to_utf8 { + my $strref = shift; + $$strref =~ s{ + ([\x80-\xFF]) + }{ + pack( 'C2' => 0xC0|(ord($1)>>6),0x80|(ord($1)&0x3F) ) + }exg; +} + +sub get_jcode_name { + my $src = shift; + my $dst; + if ( $src =~ /^utf-?8$/i ) { + $dst = 'utf8'; + } + elsif ( $src =~ /^euc.*jp(-?(win|ms))?$/i ) { + $dst = 'euc'; + } + elsif ( $src =~ /^(shift.*jis|cp932|windows-31j)$/i ) { + $dst = 'sjis'; + } + elsif ( $src =~ /^iso-2022-jp/ ) { + $dst = 'jis'; + } + $dst; +} + +sub xml_escape { + my $str = shift; + return '' unless defined $str; + # except for TAB(\x09),CR(\x0D),LF(\x0A) + $str =~ s{ + ([\x00-\x08\x0B\x0C\x0E-\x1F\x7F]) + }{ + sprintf( '&#%d;', ord($1) ); + }gex; + $str =~ s/&(?!#(\d+;|x[\dA-Fa-f]+;))/&/g; + $str =~ s//>/g; + $str =~ s/'/'/g; + $str =~ s/"/"/g; + $str; +} + +sub xml_unescape { + my $str = shift; + my $map = {qw( quot " lt < gt > apos ' amp & )}; + $str =~ s{ + (&(?:\#(\d{1,3})|\#x([0-9a-fA-F]{1,2})|(quot|lt|gt|apos|amp));) + }{ + $4 ? $map->{$4} : &code_to_ascii( $3 ? hex($3) : $2, $1 ); + }gex; + $str; +} + +sub xml_deref_octet { + my $str = shift; + my $map = {qw( quot " lt < gt > apos ' amp & )}; + $str =~ s{ + (&(?:\#(\d{1,7})|\#x([0-9a-fA-F]{1,6})|(quot|lt|gt|apos|amp));) + }{ + $4 ? $map->{$4} : &code_to_utf8( $3 ? hex($3) : $2, $1 ); + }gex; + $str; +} + +sub xml_deref_string { + my $str = shift; + my $map = {qw( quot " lt < gt > apos ' amp & )}; + $str =~ s{ + (&(?:\#(\d{1,7})|\#x([0-9a-fA-F]{1,6})|(quot|lt|gt|apos|amp));) + }{ + $4 ? $map->{$4} : pack( U => $3 ? hex($3) : $2 ); + }gex; + $str; +} + +sub code_to_ascii { + my $code = shift; + if ( $code <= 0x007F ) { + return pack( C => $code ); + } + return shift if scalar @_; # default value + sprintf( '&#%d;', $code ); +} + +sub code_to_utf8 { + my $code = shift; + if ( $code <= 0x007F ) { + return pack( C => $code ); + } + elsif ( $code <= 0x07FF ) { + return pack( C2 => 0xC0|($code>>6), 0x80|($code&0x3F)); + } + elsif ( $code <= 0xFFFF ) { + return pack( C3 => 0xE0|($code>>12), 0x80|(($code>>6)&0x3F), 0x80|($code&0x3F)); + } + elsif ( $code <= 0x10FFFF ) { + return pack( C4 => 0xF0|($code>>18), 0x80|(($code>>12)&0x3F), 0x80|(($code>>6)&0x3F), 0x80|($code&0x3F)); + } + return shift if scalar @_; # default value + sprintf( '&#x%04X;', $code ); +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/XMLReader.pm b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/XMLReader.pm new file mode 100644 index 000000000..349bd37a6 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/XMLReader.pm @@ -0,0 +1,67 @@ +package XMLReader; + +use strict; +use warnings; + +use XML::TreePP; +use Data::Dumper; + + + +sub new{ + my ($class) = @_; + + my $self = { + _tree => XML::TreePP->new((force_hash=>['Model']))->parsefile($_[1]) + }; + bless $self, $class; + return $self; +} + +sub getParameters{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfParameters}->{Parameter}; +} + +sub getParameter{ + my ($self, $idx) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfParameters}->{Parameter}->[$idx]; + +} + +sub getNumParameters{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfParameters}->{Parameter}; +} + +sub getMolecules{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfMoleculeTypes}->{MoleculeType} ; +} + +sub getSpecies{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfSpecies}->{Species}; +} + +sub getCompartments{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfCompartments}->{Compartment}; +} + +sub getReactionRules{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfReactionRules}->{ReactionRule}; +} + +sub getObservables{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfObservables}->{Observable}; +} + +sub getFunctions{ + my ($self) = @_; + return $self->{_tree}->{sbml}->{Model}->{ListOfFunctions}; +} + +1; diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/auto_hpp.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/auto_hpp.pl new file mode 100755 index 000000000..7e7aa206b --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/auto_hpp.pl @@ -0,0 +1,235 @@ +#!/usr/bin/perl +use strict; +use warnings; +# Find Perl2 Module directory: +# Look for environment variable BNGPATH. If not defined, try current directory. +use FindBin; +use File::Spec; +use lib $FindBin::RealBin; +use lib exists $ENV{'BNGPATH'} ? File::Spec->catdir( ($ENV{'BNGPATH'}), "Perl2" ) : $FindBin::RealBin; +# load Perl Modules +use List::Util ("sum"); +use Scalar::Util ("looks_like_number"); +use Getopt::Long; +# load BNG Module +use BNGModel; + + +unless (exists $ENV{'BNGPATH'}) +{ # set BNGPATH environment variable + my ($volume,$directories,$file) = File::Spec->splitpath( $FindBin::RealBin ); + my @dirs = File::Spec->splitdir( $directories ); + pop @dirs; # BNG executable script should be down one directory from here + $ENV{'BNGPATH'} = File::Spec->catpath( $volume, File::Spec->catdir(@dirs), '' ); +} + + +# process arguments +my $complex = 1; # complex bookkeeping +my $dt = 1; # time step +my $fprof = 0.01; # volume fraction for profiling +my $fsim = 0.1; # volume fraction for simulation +my $gml = 10000000; # global molecule limit +my $klump = 100000; # lumping rate +my $modelpath = ''; # path to bngl model file +my $nsteps = 20; # num sim steps +my $params = ''; # name of parameter file +my $threshold = 50; # lumping threshold +my $verbose = 0; # verbose output +GetOptions( "complex!" => \$complex, + "dt=f" => \$dt, + "fprof=f" => \$fprof, + "fsim=f" => \$fsim, + "gml=i" => \$gml, + "help" => sub { display_help(); exit(0); }, + "klump=f" => \$klump, + "model=s" => \$modelpath, + "nsteps=i" => \$nsteps, + "params=s" => \$params, + "threshold=f" => \$threshold, + "verbose" => \$verbose + ) +or die "Error in command line arguments"; + + +# check for mandatory switches +if ($modelpath eq '') { die "Missing mandatory 'model' argument"; } +# warn if extra arguments +if (@ARGV) { warn "Ignoring extra command line arguments"; } + +# check for positive arguments +if ($dt <= 0) { die "Argument 'dt' must be positive"; } +if ($fprof <= 0) { die "Argument 'fprof' must be positive"; } +if ($fsim <= 0) { die "Argument 'fsim' must be positive"; } +if ($gml < 1) { die "Argument 'gml' must be positive"; } +if ($klump <= 0) { die "Argument 'klump' must be positive"; } +if ($nsteps < 1) { die "Argument 'nsteps' must be positive"; } +if ($threshold < 0) { die "Argument 'threshold' must be non-negative"; } + + +# extract model prefix +my $model_prefix; +my ($vol,$dir,$file) = File::Spec->splitpath( $modelpath ); + +if ($file =~ /(.+)\.bngl$/) +{ $model_prefix = $1; } +else +{ die "Model file is does not have BNGL extension"; } + +# readfile options +my %readfile_params = ( "action_skip_warn"=>1, "allow_actions"=>0, "logging"=>"${model_prefix}.log" ); +# nfsim configuration +my %simulate_params = ( "suffix"=>"nf", "t_end"=>$dt, "n_steps"=>1, + "gml"=>$gml, "complex"=>$complex, "verbose"=>$verbose ); + +# read model +my $model = BNGModel->new(); +$model->initialize(); +my $err = $model->readFile({"file"=>$modelpath, %readfile_params}); +if ($err) { die "some problem reading model file: $err"; } + +# load parameters from file +if ($params ne '') +{ + my $err = $model->readFile({"file"=>$params, %readfile_params}); + if ($err) { die "some problem reading param file: $err"; } +} + +# set volume fraction +$err = $model->setParameter("f", $fprof); +if ($err) { die "some problem reading param file: $err"; } + +# open output files +my $runhpp_file = "run_${model_prefix}_hpp.bngl"; +open(HppFH,">",$runhpp_file) or die "Could not open file $runhpp_file"; + +# get initial populations +my %population_data = (); +$model->SpeciesList->checkOrInitConcentrations( $model->Concentrations ); +foreach my $species (@{$model->SpeciesList->Array}) +{ + my $species_idx = $species->Index; + my $species_pop = $model->Concentrations->[$species_idx-1]; + $species_pop = sprintf "%.0f", $model->ParamList->evaluate($species_pop); + $population_data{$species_idx} = [$species_pop]; +} + +# run simulations and collect species populations +print "[auto_hpp.pl] Running NFsim to profile species populations . . .\n"; +foreach my $iter (1 .. $nsteps) +{ + $model->simulate_nf( \%simulate_params ); + foreach my $species (@{$model->SpeciesList->Array}) + { + my $species_idx = $species->Index; + my $species_pop = $model->Concentrations->[$species_idx-1]; + $species_pop = sprintf "%.0f", $model->ParamList->evaluate($species_pop); + if (exists $population_data{$species_idx}) + { push @{$population_data{$species_idx}}, $species_pop; } + else + { $population_data{$species_idx} = [(0)x($iter), $species_pop]; } + } +} + +# select species for lumping +my $pop_species = select_species_for_lumping(\%population_data, $model->SpeciesList, $threshold*($fprof/$fsim)); +printf "[auto_hpp.pl] Found %d species with average population greater than threshold=%.0f\n", scalar @$pop_species, $threshold; +printf "[auto_hpp.pl] Writing HPP script to file '%s' . . .\n", $runhpp_file; + +# write run HPP file +my $tend = $dt*$nsteps; +print HppFH qq{# run HPP simulation of ${model_prefix} +version("2.2.4+") +setModelName("${model_prefix}") +readFile({file=>"${modelpath}",allow_actions=>0,skip_action_warn=>1}) +}; +if ($params ne '') +{ print HppFH "readFile({file=>\"${params}\",allow_actions=>0})\n"; } +print HppFH qq{# configure HPP +begin parameters + # volume fraction, no units + f $fsim + # population lumping rate, /time + klump $klump +end parameters +begin population maps +}; +foreach my $species_idx (sort {$a <=> $b} @$pop_species) +{ + my $species = $model->SpeciesList->lookup_by_index($species_idx); + my $species_string = $species->SpeciesGraph->toString(); + printf HppFH " %s -> P%04d() klump\n", $species_string, $species_idx; +} +print HppFH qq{end population maps +generate_hybrid_model({ suffix=>"hpp", overwrite=>1, verbose=>1, execute=>1,\\ + actions=>["simulate_nf({ t_end=>${tend}, n_steps=>${nsteps} ,gml=>${gml}, complex=>${complex} })"] }) +}; + +# all done +close(HppFH); +printf "[auto_hpp.pl] done.\n"; +exit(0); + + + +# pick species for lumping +sub select_species_for_lumping +{ + my ($popdata, $specieslist, $threshold) = @_; + my $pop_species = []; + my $avgpops = average_population($popdata); + while ( my ($species,$avgpop) = each %$avgpops ) + { + if ($avgpop > $threshold) + { push @$pop_species, $species; } + } + return $pop_species; +} + + +# compute average populations +sub average_population +{ + my ($popdata) = @_; + my $avgpops = {}; + while ( my ($species,$data) = each %$popdata ) + { $avgpops->{$species} = sum( @{$popdata->{$species}} ) / @{$popdata->{$species}}; } + return $avgpops; +} + +# display help +sub display_help +{ + # print usage: + print q{ +auto_hpp.pl: profile species populations and write script that runs +HPP simulation where species are lumped if their population exceeded a +threshold during profiling. The output script is named "run_MODEL.bngl". +To generate and execute the HPP model, call "BNG2.pl run_MODEL.bngl". + +USAGE: auto_hpp.pl --model FILE [OPTIONS] + auto_hpp.pl --help + +OPTIONS: + + --dt FLOAT : time step (default=1) + --fprof FLOAT : vol. fraction for profiling (default=0.01) + --fsim FLOAT : vol. fraction for HPP simulation (default=0.1) + --gml INT : global molecule limit (default=10000000) + --klump FLOAT : lumping rate constant (default=100000) + --no-complex : disable complex bookkeeping + --nsteps INT : number of steps (default=20) + --params FILE : load parameter values from FILE + --threshold FLOAT : population threshold for lumping (default=50) + --verbose : enable verbose output + +auto_hpp.pl must be able to find BNG modules! Set the environment variable +BNGPATH to the BioNetGen directory. + +Note: vol. fraction is set via model parameter "f". If the model does +not implement the parameter, the feature will not work. + +}; + +} + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/diff_net.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/diff_net.pl new file mode 100755 index 000000000..c871ccdf2 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/diff_net.pl @@ -0,0 +1,443 @@ +#!/usr/bin/perl +# compare two BNGL network files: +# determines if (1) species set is different. +# (2) reaction set is different. +# no other comparisons are made! +# +# usage: diff_net.pl bngl1.net bngl2.net > output +# +# author: justin.s.hogg@gmail.com +# last modified: 19mar2009 +# +# note: script works correctly in testing, but has no been +# throughly validated. error checking is minimal. +# +# Current script will only work if reactions are specified +# using species indices (rather than strings generated by +# keyword "TextReaction"). +# +# Challenge: Different species string generators will produce non-matching results. +# We need a comparison method that is independent of the species string. +# Possibility: use SpeciesGraph module to read species string and use +# HNauty to generate strings. + +use warnings; +use strict; + +# use version $Id: SpeciesGraph.pm,v 1.23 2007/07/06 04:47:25 faeder Exp $ +# use SpeciesGraph; + + +# get bngl file names from command line +print "> comparing BNGL network files.\n"; +my ($file1, $file2) = @ARGV; + +# parse bngl files and return species list and reaction list +my ($slist1, $rlist1) = parse_bngl($file1); +my ($slist2, $rlist2) = parse_bngl($file2); + +# find unique species in each list +print "> comparing species sets.\n"; +my $print_unique_species = generate_print_unique( 'species', \&stringify_species ); +my ($unique_slist1, $unique_slist2) = compare_lists( $slist1, $slist2, + \&compare_species, $print_unique_species ); + +if (@$unique_slist1) +{ # foreach unique species, determine which rules create it. + print_yielding_reactions( $unique_slist1, $rlist1, 1 ); +} + +if (@$unique_slist2) +{ # foreach unique species, determine which rules create it. + print_yielding_reactions( $unique_slist2, $rlist2, 2 ); +} + +# if species set are identical, then check if reactions are identical +unless ( @$unique_slist1 or @$unique_slist2 ) +{ + print "> comparing reaction sets.\n"; + my $print_unique_rxns = generate_print_unique( 'reaction', \&stringify_reaction ); + + # map species set 2 into set 1 + my $smap = map_species( $slist1, $slist2 ); + + # translate reaction list 2 + my $rlist2 = translate_reactions( $rlist2, $smap ); + + # compare reactions + my ($unique_rlist1, $unique_rlist2) = compare_lists( $rlist1, $rlist2, + \&compare_reactions, $print_unique_rxns ); +} + +print "> done comparing network files.\n"; +exit 0; + + + + +### ------------------- ### +### accessory functions ### +### ------------------- ### + + +sub parse_bngl +# (\@species_list, \@reaction_list) = parse_bngl( $filename ) +# parse BNGL network file and generate species and reaction lists +{ + my $file = shift; + print "> parsing bngl file $file.\n"; + open( FILE, '<', $file ); + + my $species_list = []; + my $reaction_list = []; + + my $species_block = 0; + my $reaction_block = 0; + while ( my $line = ) + { + if ($species_block) + { + if ( $line =~ /^end species/ ) + { $species_block = 0; } + else + { + my ($idx, $species_string) = ( $line =~ /^\s*(\d+)\s+(\S+)/ ); + my $species = + { + 'index' => $idx, + 'string' => process_species_string($species_string), + }; + push @$species_list, $species; + } + } + elsif ($reaction_block) + { + if ( $line =~ /^end reactions/ ) + { $reaction_block = 0; } + else + { + my ($idx, $reactants, $products, $ratelaw, $rule) + = ( $line =~ /^\s*(\d+)\s+([\d,]+)\s+([\d,]+)\s+(\S+)\s+#(\w+)/ ); + my $rxn = + { + 'index' => $idx, + 'reactants' => [ split /,/, $reactants ], + 'products' => [ split /,/, $products ], + 'ratelaw' => $ratelaw, + 'rule' => $rule + }; + push @$reaction_list, $rxn; + } + } + elsif ( $line =~ /^begin species/ ) + { $species_block = 1; } + elsif ( $line =~ /^begin reactions/ ) + { $reaction_block = 1; } + } + + close FILE; + return ($species_list, $reaction_list); +} + + + + +sub process_species_string +# $new_string = process_species_string( $old_string ) +# sorts the molecules in a species alphabetically +{ + my $species_string = shift; +# my ($head) = ( $species_string =~ s/^([^+>]+::)\s*// ); +# my @molecules = ( split /\./, $species_string ); + + # reconstruct string in alpha-numeric ordering +# $species_string = $head; +# foreach my $molecule ( sort {$a cmp $b} @molecules ) +# { $species_string .= $molecule . '.'; } + + # remove trailing '.' +# chop $species_string; + + return $species_string; +} + + + + +sub compare_lists +# (\@unique_set1, \@unique_set2) = compare_lists( \@list1, \@list2, \&compare_fcn, \&print_fcn ) +# compares two lists and identified unique elements. +# &compare_fcn is a subroutine which compares elements in the lists (like cmp or <=>). +# &print_fcn is a subroutine which prints unique elements in the lists (see examples below). +{ + my ($list1, $list2, $compare_fcn, $print_fcn) = @_; + my $unique1 = []; + my $unique2 = []; + + # sort lists + @$list1 = ( sort $compare_fcn @$list1 ); + @$list2 = ( sort $compare_fcn @$list2 ); + + # compare lists + my $idx1 = 0; + my $idx2 = 0; + while ( $idx1 < @$list1 and $idx2 < @$list2 ) + { + my $compare = &$compare_fcn( $list1->[$idx1], $list2->[$idx2] ); + + if ( $compare == 0 ) + { # items are the same + $idx1++; + $idx2++; + } + elsif ( $compare == 1 ) + { # item on list2 is unique + push @$unique2, $list2->[$idx2]; + $idx2++; + } + elsif ( $compare == -1 ) + { # item on list1 is unique + push @$unique1, $list1->[$idx1]; + $idx1++; + } + } + + # everything remaining in $list1 is unique + while ( $idx1 < @$list1 ) + { + push @$unique1, $list1->[$idx1]; + $idx1++; + } + + # everything remaining in $list2 is unique + while ( $idx2 < @$list2 ) + { + push @$unique2, $list2->[$idx2]; + $idx2++; + } + + &$print_fcn( $unique1, $unique2 ); + return ($unique1, $unique2); +} + + + + +sub compare_species +# $int = compare_species( $sp1, $sp2 ) +# compares two species based on string representation. +# returns one of -1, 0, or 1. (like cmp) +{ + my ($s1, $s2); + + if ( defined $a and defined $b ) + { $s1 = $a; $s2 = $b; } + else + { ($s1, $s2) = @_; } + + return $s1->{string} cmp $s2->{string}; +} + + + + +sub compare_reactions +# $int = compare_reactions( $rxn1, $rxn2 ) +# compares two reactions based on reactants and products (only!). +# returns one of -1, 0, or 1. (like cmp) +{ + my ($r1, $r2); + + if ( defined $a and defined $b ) + { $r1 = $a; $r2 = $b; } + else + { ($r1, $r2) = @_; } + + my @array1 = ( sort {$a<=>$b} @{$r1->{reactants}}, -1, sort {$a<=>$b} @{$r1->{products}} ); + my @array2 = ( sort {$a<=>$b} @{$r2->{reactants}}, -1, sort {$a<=>$b} @{$r2->{products}} ); + + return compare_number_arrays( \@array1, \@array2 ); +} + + + + +sub compare_number_arrays +# $int = compare_number_arrays( $a1, $a2 ) +# compares two numeric arrays. longer arrays are "bigger". arrays of same length +# are compared element by element. The array with the larger element at the first +# difference is considered "bigger". +# returns one of -1, 0, or 1. (like cmp) +{ + my ($a1, $a2) = @_; + + my $cmp = scalar(@$a1) cmp scalar(@$a2); + if ($cmp) { return $cmp; } + + foreach my $idx ( 0 .. $#{$a1} ) + { + $cmp = $a1->[$idx] cmp $a2->[$idx]; + if ($cmp) { return $cmp; } + } + + # arrays are numerically the same + return 0; +} + + + + +sub generate_print_unique +# \&print_fcn = generate_print_unique( $type, $string_fcn ) +# generates an anonymous function that prints unique elements found in comparison. +{ + my ($type, $string_fcn) = @_; + + return sub + { + my ($list1, $list2) = @_; + + if ( @$list1 == 0 and @$list2 == 0 ) + { + print " ** $type sets are identical.\n" + } + else + { + printf " ** %s set1 has %u unique element(s).\n", $type, scalar(@$list1); + foreach my $item ( sort {$a->{'index'} <=> $b->{'index'}} @$list1 ) + { printf " %s\n", &{$string_fcn}($item); } + printf " ** %s set2 has %u unique element(s).\n", $type, scalar(@$list2); + foreach my $item ( sort {$a->{'index'} <=> $b->{'index'}} @$list2 ) + { printf " %s\n", &{$string_fcn}($item); } + } + return 0; + }; +} + + + + +sub stringify_reaction +# turn reaction hash into a string +{ + my $rxn = shift; + return sprintf( "%6d %s %s %s #%s", $rxn->{'index'}, join(',', @{$rxn->{reactants}}), + join(',', @{$rxn->{products}}), $rxn->{ratelaw}, $rxn->{rule} ); +} + + + + +sub stringify_species +# turn species hash into a string +{ + my $species = shift; + return sprintf( "%6d %s", $species->{'index'}, $species->{string} ); +} + + + + +sub print_yielding_reactions +# 0 = print_yielding_reactions( \@slist, \@rlist, $set_idx ) +# finds and prints reactions in @rlist which yield species in @slist. +# $set_idx is just an index for print display. +{ + my ($slist, $rlist, $set_idx) = @_; + print "> searching for reactions which yield unique species in set $set_idx.\n"; + foreach my $sp ( @$slist ) + { + printf " ** Reactions yielding species %s %s:\n", $sp->{'index'}, $sp->{string}; + my $ylist = find_yielding_reactions( $sp, $rlist ); + foreach my $rxn ( @$ylist ) + { printf " + reaction: % 6u rule: %s\n", $rxn->{'index'}, $rxn->{rule}; } + } + return 0; +} + + + + +sub find_yielding_reactions +# accessory to print_yielding_reactions +{ + my ($species, $rlist) = @_; + my $species_idx = $species->{'index'}; + my $ylist = []; + + foreach my $rxn ( @$rlist ) + { + if ( grep {$_ == $species_idx} @{$rxn->{products}} ) + { push @$ylist, $rxn; } + } + return $ylist; +} + + + + +sub map_species +# \%smap = map_species( \@slist1, \@slist2 ) +# map species indices in list1 to species indices in list2 +# (based on string comparison) +{ + my ($slist1, $slist2) = @_; + my $smap = {}; + + my $sdict1 = build_species_dictionary( $slist1 ); + my $sdict2 = build_species_dictionary( $slist2 ); + + foreach my $sp ( keys %$sdict1 ) + { + my $idx1 = $sdict1->{$sp}; + my $idx2 = $sdict2->{$sp}; + $smap->{$idx2} = $idx1; + } + return $smap; +} + + + + +sub build_species_dictionary +# \%sdict = build_species_dictionary( $slist ) +# build a map from species strings to indices. +{ + my $slist = shift; + my $sdict = {}; + + foreach my $sp (@$slist) + { $sdict->{ $sp->{string} } = $sp->{'index'}; } + return $sdict; +} + + + + +sub translate_reactions +# \@tlist = translate_reactions( \@rlist, \%smap ) +# translate a set of rules into a new indexing scheme +# as specified by %smap. +{ + my ($rlist, $smap) = @_; + + # create a container for translated lists; + my $tlist = []; + + foreach my $rxn (@$rlist) + { # copy and translate each reaction + my $trxn = {}; + %{$trxn} = %{$rxn}; + push @$tlist, $trxn; + + # translate reactions + foreach my $reac ( @{$trxn->{reactants}} ) + { $reac = $smap->{$reac}; } + + foreach my $prod ( @{$trxn->{products}} ) + { $prod = $smap->{$prod}; } + } + + return $tlist; +} + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/scan_var.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/scan_var.pl new file mode 100755 index 000000000..6a13364af --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/scan_var.pl @@ -0,0 +1,398 @@ +#!/usr/bin/perl +# Simple parameter scanning script. Creates and runs a single BNGL file that +# scans a single parameter using the setParameter command". User provides +# a BNGL file containing the model - actions in this file are ignored. +# +# Written by Jim Faeder, Los Alamos National Laboratory, 3/6/2007 + +# Updated on 2 April 2012 by J.Hogg +# + checks environment variables BNGPATH and BioNetGenRoot for the BNG folder +# + now using File::Spec for platform independent path handling +# + output now written in current directory (not the model directory!) +# + This version requires BioNetGen version 2.2.0-testing + +# Additional updates by L. Harris (2012,2013) +# -method argument +# require 'begin/end model' +# -verbose argument +# various bug fixes + +use strict; +use warnings; + +# Perl Modules +use FindBin; +use lib $FindBin::RealBin; +use File::Spec; +use File::Path qw(remove_tree); +use Config; +use IO::Handle; +use IPC::Open3; + + +# Set up Signal Handlers.. +# define global variable to store PID of child process. +$::CHILD_PID = undef; +# Get signal names +my $i = 0; +my %SIGNO=(); +defined($Config{sig_name}) or die "No signals defined"; +foreach my $signame ( split " ", $Config{sig_name} ) +{ + $SIGNO{$signame} = $i; + $i++; +} +# TERM signal handler: make sure any child processes are shutdown before termination +$SIG{'TERM'} = sub +{ + if (defined $::CHILD_PID) + { # kill off child process + print "\n>>>relaying TERM signal to child with PID: ", $::CHILD_PID, " <<<\n"; + kill $SIGNO{"TERM"}, $::CHILD_PID; + } + die "BioNetGen received TERM signal"; +}; +# INT signal handler: make sure any child processes are shutdown before termination +$SIG{'INT'} = sub +{ + if (defined $::CHILD_PID) + { # kill off child process + print "\n>>> relaying INT signal to child with PID: ", $::CHILD_PID, " <<<\n"; + kill $SIGNO{"INT"}, $::CHILD_PID; + } + die "scan_var received INT signal"; +}; + + + +# get perl binary +my $perlbin = $^X; + +# get BNG path +my $bngpath; +my $bngexec; +{ + # try to find path in environment variables + $bngpath = (exists $ENV{'BNGPATH'} ? $ENV{'BNGPATH'} : + (exists $ENV{'BioNetGenRoot'} ? $ENV{'BioNetGenRoot'} : undef) ); + unless (defined $bngpath) + { # use FindBin to locate BNG + my ($volume,$directories,$file) = File::Spec->splitpath( $FindBin::RealBin ); + my @dirs = File::Spec->splitdir( $directories ); + pop @dirs; # BNG executable script should be down one directory from here + $bngpath = File::Spec->catpath( $volume, File::Spec->catdir(@dirs), '' ); + } + # define executable + $bngexec = File::Spec->catfile( $bngpath, "BNG2.pl" ); +} + +# some default parameters +my $log = 0; +my $t_end = 20; +my $n_steps = 1; +my $steady_state = 0; +my $method = "\"ode\""; +my $pla_output = 0; +my $verbose = 0; + +my $prefix; +my @mandatory_args = (); +while ( @ARGV ) +{ + my $arg = shift @ARGV; + if ( $arg =~ s/^(-{1,2})// ) + { + if ( $arg eq 'log' ){ + $log = 1; + } + elsif($arg eq 'n_steps'){ +# unless (@ARGV) { die "Syntax error: $arg requires value"; } + $n_steps = shift @ARGV; + if ($n_steps =~ /^-{1,2}/ || $n_steps =~ /\.bngl$/) + { die "Syntax error: '$arg' requires value"; } + } + elsif($arg eq 'prefix'){ +# unless (@ARGV) { die "Syntax error: $arg requires value"; } + $prefix = shift @ARGV; + if ($prefix =~ /^-{1,2}/ || $prefix =~ /\.bngl$/) + { die "Syntax error: '$arg' requires value"; } + } + elsif($arg eq 'steady_state'){ + $steady_state = 1; + } + elsif($arg eq 't_end'){ +# unless (@ARGV) { exit_error("Syntax error: $arg requires value"); } + $t_end = shift @ARGV; + if ($t_end =~ /^-{1,2}/ || $t_end =~ /\.bngl$/) + { die "Syntax error: '$arg' requires value"; } + } + elsif($arg eq 'method'){ + $method = shift @ARGV; + if ($method =~ /^-{1,2}/ || $method =~ /\.bngl$/) + { die "Syntax error: '$arg' requires value"; } + if ($method eq 'pla'){ + my $pla_config = shift @ARGV; + if ($pla_config =~ /^-{1,2}/ || $pla_config =~ /\.bngl$/) + { die "Syntax error: PLA simulator requires a simulation configuration: --method pla CONFIG. " . + "Please try again."; } + $method = "\"$method\",pla_config=>\"$pla_config\""; + } + else{ + $method = "\"$method\""; + } + } + elsif($arg eq 'pla_output'){ + $pla_output = 1; + } + elsif($arg eq 'verbose'){ + $verbose = 1; + } + elsif($arg eq 'help'){ + display_help(); + exit 0; + } + else{ + die "Syntax error: unrecognized command line option $arg"; + } + } + else + { # assume this is a mandatory argument + push @mandatory_args, $arg; + } +} + +#print "args: ", join(',', @mandatory_args), "\n"; +unless (@mandatory_args==5) +{ # complain about too few arguments + die "Syntax error: 5 required arguments (Try scan_var.pl --help)"; +} + +# get mandatory arguments +my ($file, $var, $var_min, $var_max, $n_pts) = @mandatory_args; + + +# Automatic assignment of prefix if unset +unless ($prefix) +{ + # separate directories from filename (if any) + my ($volume,$directories,$file) = File::Spec->splitpath( $file ); + unless ( $file =~ /\.bngl$/ ) + { die "Cannot extract prefix from filename $file"; } + # trim bngl extension to define prefix + ($prefix = $file) =~ s/\.bngl$//; +} +# add variable name to prefix +$prefix.="_${var}"; + + +if ($log) +{ # convert min and max into log values + $var_min = log($var_min); + $var_max = log($var_max); +} + +# calculate parameter step +my $delta; +if ($var_max==$var_min){ + $delta = 0; +} +else{ + $delta = ($var_max-$var_min)/($n_pts-1); +} + +# Read file +open(IN, $file) or die "Couldn't open file $file: $?\n"; +my $script = ""; +while ( my $line = ) +{ + $script .= $line; + # Skip actions + last if ($line =~ /^\s*end\s+model/); +} +close(IN); + +# Require 'end model' directive +if (!($script =~ /\n\s*end\s+model/)){ + die "ERROR: scan_var requires model to be enclosed in 'begin model' / 'end model' block."; +} + +# prepare working directory +if (-d $prefix) +{ # delete output directory + print "WARNING: overwriting existing work directory $prefix.\n"; + my $err; + remove_tree( $prefix, {'safe'=>1, 'keep_root'=>1, 'error'=> \$err} ); + if (@$err) + { die "Unable to delete files in work directory $prefix"; } +} +else +{ # make directory for output files + mkdir $prefix; +} + +# Create model file with scan actions +my $scanmodel = File::Spec->catfile( ${prefix}, "${prefix}.bngl" ); +my $logfile = File::Spec->catfile( ${prefix}, "${prefix}.log" ); + +open(BNGL,">", $scanmodel) or die "Couldn't open $scanmodel for output"; +print BNGL $script; +print BNGL "\n"; +print BNGL "generate_network({overwrite=>1})\n"; + +{ + my $val = $var_min; + foreach my $run (1..$n_pts) + { + my $srun = sprintf "%05d", $run; + if ($run > 1){ + print BNGL "resetConcentrations()\n"; + } + my $x= $val; + if ($log){ $x = exp($val);} + printf BNGL "setParameter(\"$var\",%.12g)\n", $x; + + my $opt = "method=>$method"; + if ($pla_output){ + $opt .= ",pla_output=>1"; + } + $opt .= ",suffix=>\"$srun\",t_end=>$t_end,n_steps=>$n_steps"; + if ($steady_state){ + $opt .= ",steady_state=>1"; + } + if ($verbose){ + $opt .= ",verbose=>1"; + } + printf BNGL "simulate({$opt})\n"; #"simulate_ode({$opt})\n"; + + $val += $delta; + } +} +close(BNGL); + + + + + +# Run BioNetGen on ScanModel file +print "Running BioNetGen on $scanmodel\n"; +my @command = ($perlbin, $bngexec, "--outdir", $prefix, $scanmodel); + +# open logfile +open( my $logFH, ">", $logfile ) or die $!; +$logFH->autoflush(1); + +# start simulator as child process with communication pipes +my ($child_in, $child_out); +my $pid = eval{ open3( $child_in, $child_out, $child_out, @command ) }; +if ($@) { die $@; } + +# remember child PID +$::CHILD_PID = $pid; +print "[child process ID is: $pid]\n"; + +# monitor output of child process +while( my $line = <$child_out> ) +{ + if ( $line =~ /^ABORT/ ) + { # some problem + print $logFH $line; + print $logFH "Problem running BioNetGen on ${scanmodel}."; + # also write message to STDOUT + print $line; + die "Problem running BioNetGen on $scanmodel"; + } + else + { # write message to log + print $logFH $line; + if ($verbose){ + print $line; # to STDOUT + } + } +} + +# make sure child process has completed +waitpid($pid,0); + +# clear child pid +$::CHILD_PID = undef; + + + + +# Process output +my $outfile = "${prefix}.scan"; +open(OUT,">", $outfile) or die "Couldn't open $outfile for output ($!)"; +{ + my $val = $var_min; + foreach my $run (1..$n_pts) + { + # Get data from gdat file + my $gdat_file = File::Spec->catfile( $prefix, sprintf("${prefix}_%05d.gdat", $run) ); + print "Extracting data from $gdat_file\n"; + open(IN, "<", $gdat_file) or die "Couldn't open $gdat_file for input ($!)"; + if ($run==1) + { + my $head = ; + $head =~ s/^\s*\#//; + my @heads = split(' ',$head); + shift @heads; + printf OUT "# %+14s", $var; + foreach my $head (@heads) + { + printf OUT " %+16s", $head; + } + print OUT "\n"; + } + my $last; + while (my $line = ) { $last = $line }; + my @dat = split(' ',$last); + my $time = shift @dat; + my $x = $log ? exp($val) : $val; +# printf OUT "%16.8e %s\n", $x, join(' ',@dat); + printf OUT "%16.8e", $x; + foreach my $data ( @dat ) + { + printf OUT " %16.8e", $data; + } + print OUT "\n"; + close(IN); + $val += $delta; + } +} +close(OUT); +print "Final state data printed to $outfile\n"; +exit 0; + + + + +# display help +sub display_help +{ +# print <initialize( $lists ); + + + +print STDERR "iterate over elements..\n"; +my $elem = []; +while ( $cartprod->getNext($elem) ) +{ + print STDERR "elem: ", join( ',', @$elem ), "\n"; +} + +print STDERR "add more numbers..\n"; +if ( $cartprod->update(0,[5,6]) ) +{ + print STDERR "valid? ", $cartprod->validate(), "\n"; + print STDERR "successful update! continue iteration..\n"; + while ( $cartprod->getNext($elem) ) + { + print STDERR "elem: ", join( ',', @$elem ), "\n"; + } +} + + +print STDERR "add more marshes..\n"; +if ( $cartprod->update(2,['Lisa','Poochie']) ) +{ + print STDERR "valid? ", $cartprod->validate(), "\n"; + print STDERR "successful update! continue iteration..\n"; + while ( $cartprod->getNext($elem) ) + { + print STDERR "elem: ", join( ',', @$elem ), "\n"; + } +} + + diff --git a/smoldyn-2.72-mac/bin/BioNetGen/Perl2/verify.pl b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/verify.pl new file mode 100755 index 000000000..8291b6122 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/Perl2/verify.pl @@ -0,0 +1,178 @@ +#!/usr/bin/perl + +# Program verify.pl compares two time course files. For the +# purpose of computing the norm error, the second file is the reference. +# +# Usage verify.pl datafile1 datafile2 +# +# Outputs: +# Either PASSED or FAILED (or possibly a general error message) +# depending upon magnitude of norm error. The configuration variable +# $BUILD_ERR_THRESH can be set in this file (or bngrc or the local +# .bngrc file). +# +# Thanks to Robert Seletsky, the original author of this script, and Stan +# Steinberg, who suggested using the norm error +# err= |m2-m1|/|m2| +# = sqrt( sum_{ij}((m2_{ij} - m1_{ij})**2)/ sum_{ij}(m2_{ij})**2), +# where m1 and m2 are the arrays containing the time course data at i time +# points for j variables. + +# UPDATE: 16 dec 2010 by Justin Hogg +# Improved messages. +# Added strict and warnings pragmas. + +# Recall that $0 is the name of the the executing perl script! + +use strict; +use warnings; + + +my $BUILD_ERR_THRESH = 1e-7; +my $COLUMN_OFFSET = 0; + +my $INDENT = ''; + +# Read command line arguments +while ( $ARGV[0] =~ /^-/) +{ + my $arg = shift @ARGV; + if ( $arg =~ /^-offset$/) + { + $COLUMN_OFFSET = shift; + } + else + { + die $INDENT . "$0 ERROR: unrecognized command line option $arg"; + } +} + +# check that we have two more arguments (filenames!) +if ( @ARGV != 2 ) +{ + die $INDENT . "ERROR: usage = $0 filename filename2\n"; +} + +my $rfilename = shift @ARGV; +my $rfilename2 = shift @ARGV; + +print $INDENT . "$0 is comparing $rfilename and $rfilename2\n"; + + +# read first data file +open (RFILE, $rfilename) or die $INDENT . "$0 ERROR: can't open $rfilename: $!\n"; +my @data = (); +my @times = (); +while ( my $line = ) +{ + $line =~ s/\#.*$//; # remove comments + $line =~ s/^\s+//; # remove leading whitespace + $line =~ s/\s+$//; # remove trailing whitespace + + # is there any line left? + next unless ( $line =~ /\S+/ ); + # split at whitespace + my @elem = split /\s+/, $line; + # first element is time + push @times, shift @elem; + # remaining elements are data + push @data, [ @elem ]; +} +close RFILE; + + +# read second data file +open (RFILE, $rfilename2) or die $INDENT . "$0 ERROR: can't open $rfilename2: $!!!\n"; +my @data2=(); +my @times2=(); +while ( my $line = ) +{ + $line =~ s/\#.*$//; # remove comments + $line =~ s/^\s+//; # remove leading whitespace + $line =~ s/\s+$//; # remove trailing whitespace + + # is there any line left? + next unless ( $line =~ /\S+/ ); + # split at whitespace + my @elem = split /\s+/, $line; + # first element is time + push @times2, shift @elem; + # remaining elements are data + push @data2, [ @elem ]; +} +close RFILE; + + + +# Check that the time points in the two files are the same +unless ( @times == @times2 ) +{ + print $INDENT . "FAILED!! data files have different timepoints.\n"; + printf $INDENT . " %d time point(s) in $rfilename.\n", scalar @times; + printf $INDENT . " %d time point(s) in $rfilename2.\n", scalar @times2; + exit 1; +} + +# Verify time points are the same +for ( my $i=0; $i < @times; ++$i ) +{ + unless ( $times[$i] == $times2[$i] ) + { + print $INDENT . "FAILED!! data files have different timepoints.\n"; + exit 1; + } +} + +# Verify that the number of data points are compatible +for ( my $i=0; $i < @times; ++$i ) +{ + unless ( @{$data[$i]} == @{$data2[$i]} + $COLUMN_OFFSET ) + { + print $INDENT . "FAILED!! datafiles have different number of data columns!\n"; + exit 1; + } +} + + +# Compute normerr +my $sresult = normerr( \@data, \@data2); + + +# Check if normerr is in bounds +if ( $sresult > $BUILD_ERR_THRESH ) +{ + print $INDENT . sprintf "FAILED!! norm error (%E) > threshold error (%E).\n", $sresult, $BUILD_ERR_THRESH; + exit 1; +} +else +{ + print $INDENT . sprintf "PASSED!! norm error (%E) <= threshold error (%E).\n", $sresult, $BUILD_ERR_THRESH; + exit 0; +} + + + + + +# Compute norm error between two data sets stored in two rectangular arrays m1 +# and m2 of the same dimension (not checked) +sub normerr +{ + my $data1 = shift; + my $data2 = shift; + + my $delta2 = 0; + my $ref2 = 0; + + for ( my $i=0; $i < @$data1; ++$i ) + { + for ( my $j=0; $j < @{$data1->[$i]}; ++$j ) + { + # offset columns in data2 (why??? -justin) + my $j2 = $j + $COLUMN_OFFSET; + $delta2 += ( $data2->[$i][$j2] - $data1->[$i][$j] )**2; + $ref2 += ( $data2->[$i][$j2] )**2; + } + } + return sqrt( $delta2/$ref2 ); +} diff --git a/smoldyn-2.72-mac/bin/BioNetGen/READ_ME.txt b/smoldyn-2.72-mac/bin/BioNetGen/READ_ME.txt new file mode 100644 index 000000000..4cac50054 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/READ_ME.txt @@ -0,0 +1 @@ +This directory contains a minimal version of BioNetGen, with only the portion that expands rule files. The entry point for the program is BNG2.pl, which runs the perl scripts in the subdirectory Perl2. The full version of BioNetGen is available at the website http://bionetgen.org/index.php/Main_Page. That version includes simulators, graphical user interfaces, and other useful tools. See the CREDITS.txt file for the BioNetGen authors. \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/BioNetGen/VERSION b/smoldyn-2.72-mac/bin/BioNetGen/VERSION new file mode 100644 index 000000000..ab77120f0 --- /dev/null +++ b/smoldyn-2.72-mac/bin/BioNetGen/VERSION @@ -0,0 +1 @@ +2.2.6 stable \ No newline at end of file diff --git a/smoldyn-2.72-mac/bin/SmolCrowd b/smoldyn-2.72-mac/bin/SmolCrowd new file mode 100755 index 000000000..f8c98fb66 Binary files /dev/null and b/smoldyn-2.72-mac/bin/SmolCrowd differ diff --git a/smoldyn-2.72-mac/bin/smoldyn b/smoldyn-2.72-mac/bin/smoldyn new file mode 100755 index 000000000..79782c377 Binary files /dev/null and b/smoldyn-2.72-mac/bin/smoldyn differ diff --git a/smoldyn-2.72-mac/bin/smoldyn-2.72-cp310-cp310-macosx_13_0_arm64.whl b/smoldyn-2.72-mac/bin/smoldyn-2.72-cp310-cp310-macosx_13_0_arm64.whl new file mode 100644 index 000000000..9e97836f0 Binary files /dev/null and b/smoldyn-2.72-mac/bin/smoldyn-2.72-cp310-cp310-macosx_13_0_arm64.whl differ diff --git a/smoldyn-2.72-mac/bin/wrl2smol b/smoldyn-2.72-mac/bin/wrl2smol new file mode 100755 index 000000000..1d359bfd4 Binary files /dev/null and b/smoldyn-2.72-mac/bin/wrl2smol differ diff --git a/smoldyn-2.72-mac/documentation/Andrews_2009.pdf b/smoldyn-2.72-mac/documentation/Andrews_2009.pdf new file mode 100644 index 000000000..af2e2fad6 Binary files /dev/null and b/smoldyn-2.72-mac/documentation/Andrews_2009.pdf differ diff --git a/smoldyn-2.72-mac/documentation/Andrews_2012.pdf b/smoldyn-2.72-mac/documentation/Andrews_2012.pdf new file mode 100644 index 000000000..1fea135a2 Binary files /dev/null and b/smoldyn-2.72-mac/documentation/Andrews_2012.pdf differ diff --git a/smoldyn-2.72-mac/documentation/Andrews_Arkin_2010.pdf b/smoldyn-2.72-mac/documentation/Andrews_Arkin_2010.pdf new file mode 100644 index 000000000..f5f5ec5eb Binary files /dev/null and b/smoldyn-2.72-mac/documentation/Andrews_Arkin_2010.pdf differ diff --git a/smoldyn-2.72-mac/documentation/Andrews_Bray_2004.pdf b/smoldyn-2.72-mac/documentation/Andrews_Bray_2004.pdf new file mode 100644 index 000000000..ab7b2ee09 Binary files /dev/null and b/smoldyn-2.72-mac/documentation/Andrews_Bray_2004.pdf differ diff --git a/smoldyn-2.72-mac/documentation/Faeder_Hlavacek_2009.pdf b/smoldyn-2.72-mac/documentation/Faeder_Hlavacek_2009.pdf new file mode 100644 index 000000000..3c379e7ed Binary files /dev/null and b/smoldyn-2.72-mac/documentation/Faeder_Hlavacek_2009.pdf differ diff --git a/smoldyn-2.72-mac/documentation/SmolCrowd_doc.pdf b/smoldyn-2.72-mac/documentation/SmolCrowd_doc.pdf new file mode 100644 index 000000000..d70b674ee Binary files /dev/null and b/smoldyn-2.72-mac/documentation/SmolCrowd_doc.pdf differ diff --git a/smoldyn-2.72-mac/documentation/SmoldynCodeDoc.pdf b/smoldyn-2.72-mac/documentation/SmoldynCodeDoc.pdf new file mode 100644 index 000000000..015362928 Binary files /dev/null and b/smoldyn-2.72-mac/documentation/SmoldynCodeDoc.pdf differ diff --git a/smoldyn-2.72-mac/documentation/SmoldynManual.pdf b/smoldyn-2.72-mac/documentation/SmoldynManual.pdf new file mode 100644 index 000000000..e6f8c059d Binary files /dev/null and b/smoldyn-2.72-mac/documentation/SmoldynManual.pdf differ diff --git a/smoldyn-2.72-mac/documentation/SmoldynQuickGuide.pdf b/smoldyn-2.72-mac/documentation/SmoldynQuickGuide.pdf new file mode 100644 index 000000000..914ef724f Binary files /dev/null and b/smoldyn-2.72-mac/documentation/SmoldynQuickGuide.pdf differ diff --git a/smoldyn-2.72-mac/documentation/wrl2smol_doc.pdf b/smoldyn-2.72-mac/documentation/wrl2smol_doc.pdf new file mode 100644 index 000000000..a01b6ca94 Binary files /dev/null and b/smoldyn-2.72-mac/documentation/wrl2smol_doc.pdf differ diff --git a/smoldyn-2.72-mac/examples/CMakeLists.txt b/smoldyn-2.72-mac/examples/CMakeLists.txt new file mode 100644 index 000000000..a1c6c6083 --- /dev/null +++ b/smoldyn-2.72-mac/examples/CMakeLists.txt @@ -0,0 +1,71 @@ +enable_testing() +add_custom_target(examples) + +# generate script to run python script. +configure_file(${CMAKE_SOURCE_DIR}/scripts/run_pyscript.py.in ${CMAKE_BINARY_DIR}/run_pyscript.py) +set(PYSCRIPT_RUN_WITH_TIMEOUT ${CMAKE_BINARY_DIR}/run_pyscript.py) + +# Add all python scripts to pyexample target. +add_custom_target(pyexamples) +file(GLOB_RECURSE PY_FILES "${CMAKE_CURRENT_SOURCE_DIR}/**.py") + +# ignore these scripts; they are not smoldyn script. +set(NOT_PY_EXAMPLES_NAME_WE regression lines pyscript) + +foreach(_example ${PY_FILES}) + get_filename_component(_ex_name ${_example} NAME_WE) + + # these are not example script. + if("${_ex_name}" IN_LIST NOT_PY_EXAMPLES_NAME_WE) + continue() + endif() + + # message(STATUS "Found python example script: ${_example}.") + get_filename_component(_ex_dir ${_example} DIRECTORY) + + # run the above script in modified environment (portable). Use + # a wrapper script to timeout at 15 sec. + add_custom_target(py${_ex_name} + COMMAND ${CMAKE_COMMAND} -E env + PYTHONPATH=${CMAKE_CURRENT_SOURCE_DIR}/../source/python + MPLBACKEND=agg + SMOLDYN_NO_PROMPT=1 + ${Python3_EXECUTABLE} ${PYSCRIPT_RUN_WITH_TIMEOUT} ${_example} + COMMENT "Executing ${_example} (user prompts are disabled)" + WORKING_DIRECTORY ${_ex_dir} + VERBATIM) + + add_dependencies(pyexamples py${_ex_name}) + + # add to ctest as well. + add_test(NAME example_${_ex_name} + COMMAND ${Python3_EXECUTABLE} ${PYSCRIPT_RUN_WITH_TIMEOUT} ${_example}) + + # MPLBACKEND=agg : makes sure that X11 is not needed while testing on CI. + # SMOLDYN_NO_PROMPT=1 : makes sure that shiftQ is not needed to be pressed by + # anyone at the end of simulation. + set_tests_properties(example_${_ex_name} PROPERTIES + ENVIRONMENT "PYTHONPATH=${CMAKE_CURRENT_SOURCE_DIR}/../source/python;MPLBACKEND=agg;SMOLDYN_NO_PROMPT=1") + +endforeach() + +include_directories(${CMAKE_SOURCE_DIR}/source/Smoldyn) +include_directories(${CMAKE_BINARY_DIR}) + +add_executable(test1c S97_libsmoldyn/test1.c) +target_link_libraries(test1c PRIVATE smoldyn_static) + +add_executable(test1 S97_libsmoldyn/test1.cpp) +target_link_libraries(test1 PRIVATE smoldyn_static) + +add_executable(testcode S97_libsmoldyn/testcode/testcode.cpp) +target_link_libraries(testcode PRIVATE smoldyn_static) + +if(UNIX) + # can't get them to work on Windows. + add_test(NAME test_test1.cpp COMMAND $) + add_test(NAME test_test1.c COMMAND $) + add_test(NAME test_testcode.cpp COMMAND $) + set_tests_properties(test_test1.cpp test_test1.c test_testcode.cpp PROPERTIES + ENVIRONMENT SMOLDYN_NO_PROMPT=1) +endif() diff --git a/smoldyn-2.72-mac/examples/S10_boxes/box.txt b/smoldyn-2.72-mac/examples/S10_boxes/box.txt new file mode 100644 index 000000000..e307e0df5 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S10_boxes/box.txt @@ -0,0 +1,46 @@ +# Simple A+B <-> C equilibrium +# Box sizes were varied from 1 to 10 to see how it affected runtime. + +graphics none +graphic_iter 10 + +dim 3 +boundaries x 0 100 p +boundaries y 0 100 p +boundaries z 0 100 p + +species A B C +boxsize 10 +accuracy 10 + +difc A 1 +difc B 1 +difc C 1 + +color A red +color B green +color C blue + +time_start 0 +time_stop 100 +time_step 0.01 + +/* +molecule_lists onlylist +mol_list all onlylist +*/ + +molecule_lists Alist Blist Clist +mol_list A Alist +mol_list B Blist +mol_list C Clist + +cmd i 0 100 10 molcount + +mol 1000 A u u u +mol 1000 B u u u + +reaction revrxn C -> A + B 0.1 +reaction fwdrxn A + B -> C 100 + +end_file diff --git a/smoldyn-2.72-mac/examples/S10_boxes/box.xls b/smoldyn-2.72-mac/examples/S10_boxes/box.xls new file mode 100644 index 000000000..48f106f44 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S10_boxes/box.xls differ diff --git a/smoldyn-2.72-mac/examples/S10_boxes/systemsize.txt b/smoldyn-2.72-mac/examples/S10_boxes/systemsize.txt new file mode 100644 index 000000000..feaf3486c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S10_boxes/systemsize.txt @@ -0,0 +1,55 @@ +# Michaelis-Menten reaction +# units: 100 nm and second + +graphics none +graphic_iter 100 + +dim 3 +boundaries x 0 1 p +boundaries y 0 1 p +boundaries z 0 1 p + +species E S ES P +molperbox 4 +accuracy 10 + +difc E 1 +difc S 1 +difc ES 1 +difc P 1 + +color E 1 0 0 +color S 0 1 0 +color ES 1 1 0 +color P 0 0 1 + +time_start 0 +time_stop 10 +time_step 0.001 + +/* +molecule_lists onlylist +mol_list all onlylist +*/ + +molecule_lists Elist Slist ESlist Plist +mol_list E Elist +mol_list S Slist +mol_list ES ESlist +mol_list P Plist + + +#output_files systemsizeout.txt +#cmd i 0 100 0.01 molcount systemsizeout.txt + +# density: 10 E/vol and 100 S/vol +mol 10 E u u u +mol 100 S u u u + +reaction fwd E + S -> ES 0.1 +reaction back ES -> E + S 1 +reaction prod ES -> E + P 1 +product_placement back pgemmax 0.2 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S10_boxes/systemsize.xls b/smoldyn-2.72-mac/examples/S10_boxes/systemsize.xls new file mode 100644 index 000000000..aaa8f0d68 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S10_boxes/systemsize.xls differ diff --git a/smoldyn-2.72-mac/examples/S11_ports/port.txt b/smoldyn-2.72-mac/examples/S11_ports/port.txt new file mode 100644 index 000000000..68753e844 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S11_ports/port.txt @@ -0,0 +1,55 @@ +# Simple bouncing molecules in a 3-D system + +graphics opengl + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green +random_seed 0 + +difc red 3 +difc green 1 + +color red red +color green green + +time_start 0 +time_stop 100 +time_step 0.01 + +mol 20 red 10 50 50 +mol 10 green u u u + + +start_surface walls + action both all reflect + polygon both edge + panel rect -x 100 0 0 100 100 + panel rect +y 0 0 0 100 100 + panel rect -y 0 100 0 100 100 + panel rect +z 0 0 0 100 100 + panel rect -z 0 0 100 100 100 +end_surface + +start_surface portsurf + action front all port + action back all reflect + color front 0.2 0 0 0.5 + color back black + polygon both face + panel rect +x 0 0 0 100 100 +end_surface + +start_port testport +surface portsurf +face front +end_port + +#cmd e porttransport testport testport +#cmd e warnescapee all + +end_file + diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/abba/abba.bngl b/smoldyn-2.72-mac/examples/S12_bionetgen/abba/abba.bngl new file mode 100644 index 000000000..395a2f0c8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/abba/abba.bngl @@ -0,0 +1,27 @@ +# BioNetGen file, run in Smoldyn with abbasim.txt + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + kab_on 10 + kab_off 0.1 + kbb_on 8 + kbb_off 0.07 +end parameters + +begin seed species + A(a2b) 0 + B(b2a,b2b) 0 +end seed species + +begin reaction rules + # A bind to B + A(a2b) + B(b2a) <-> A(a2b!1).B(b2a!1) kab_on,kab_off + # B bind to B + B(b2b) + B(b2b) <-> B(b2b!1).B(b2b!1) kbb_on,kbb_off +end reaction rules +end model + +## actions ## +generate_network({overwrite=>1}) diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/abba/abbasim.txt b/smoldyn-2.72-mac/examples/S12_bionetgen/abba/abbasim.txt new file mode 100644 index 000000000..0d802beb6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/abba/abbasim.txt @@ -0,0 +1,38 @@ +# Smoldyn configuration file to run abba.bngl BioNetGen network. + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A B +difc A 2 +difc B 1 +color A red +color B blue +display_size A 1 +display_size B 1 + +start_bng abba +multiply unimolecular_rate 1 +multiply bimolecular_rate 1 +#BNG2_path ../../../source/BioNetGen/BNG2.pl +expand_rules abba.bngl +read_file abba.net +end_bng + +text_display time A B A.1.B.1.0 B.2.0 A.1.B.2.0 A.2.B.2.0 + +# initial molecules +mol 100 A u u +mol 100 B u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/lrm/lrm.bngl b/smoldyn-2.72-mac/examples/S12_bionetgen/lrm/lrm.bngl new file mode 100644 index 000000000..c25eb44e8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/lrm/lrm.bngl @@ -0,0 +1,40 @@ +# BioNetGen file, run in Smoldyn with surfacestatessim.txt + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + krl_on 20 + krl_off 0.005 + krm_on 10 + krm_off 0.1 + k_phos 1 + k_unphos 0.01 +end parameters + +begin molecule types + L(l2r) + R(r2l,r2m) + M(m2r,psite~u~p) +end molecule types + +begin seed species + L(l2r) 0 + R(r2l,r2m) 0 + M(m2r,psite~u) 0 +end seed species + +begin reaction rules + L(l2r) + R(r2l) <-> L(l2r!1).R(r2l!1) krl_on,krl_off + R(r2m) + M(m2r) <-> R(r2m!1).M(m2r!1) krm_on,krm_off + R(r2l!+,r2m!1).M(m2r!1,psite~u) -> R(r2l!+,r2m!1).M(m2r!1,psite~p) k_phos + M(psite~p) -> M(psite~u) k_unphos +end reaction rules + +begin observables + Species Rbound R(r2l!+) +end observables +end model + +## actions ## +generate_network({overwrite=>1}) diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/lrm/lrmsim.txt b/smoldyn-2.72-mac/examples/S12_bionetgen/lrm/lrmsim.txt new file mode 100644 index 000000000..9e52b2fd6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/lrm/lrmsim.txt @@ -0,0 +1,60 @@ +# Smoldyn configuration file to run abba.bngl BioNetGen network. + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 +boundaries y 0 100 +time_start 0 +time_stop 1000 +time_step 0.05 + +# Molecular species and their properties +species L R M.1.0 M.1.1 +difc L 3 +difc R(up) 0.2 +difc M.1.0 2 +difc M.1.1 1.5 +color L(all) green +color R(all) blue +color M.1.0(all) orange +color M.1.1(all) red +display_size all(all) 2 + +# BioNetGen parameters +start_bng lrm +multiply unimolecular_rate 1 +multiply bimolecular_rate 1 +#BNG2_path ../../../source/BioNetGen/BNG2.pl +monomer_state L fsoln +monomer_state R up +monomer_state M bsoln +expand_rules lrm.bngl +read_file lrm.net +end_bng + +# Surface parameters +start_surface membrane +action both all(all) reflect +panel rect +1 0 50 100 +end_surface + +start_surface outsides +action both all(all) reflect +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +# initial molecules +surface_mol 20 R(up) membrane all all +mol 20 L 50 80 +mol 20 M.1.0 50 20 + +text_display time M.1.1 M* Rbound(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_end/polymer_end.bngl b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_end/polymer_end.bngl new file mode 100644 index 000000000..e394cac31 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_end/polymer_end.bngl @@ -0,0 +1,26 @@ +# BioNetGen file, run in Smoldyn with surfacestatessim.txt + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + kfwd 20 + krev 0.1 +end parameters + +begin molecule types + A(left,right) +end molecule types + +begin seed species + A(left,right) 0 +end seed species + +begin reaction rules + A(right) + A(left,right) <-> A(right!1).A(left!1,right) kfwd,krev +end reaction rules + +end model + +## actions ## +generate_network({overwrite=>1,max_agg=>10}) diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_end/polymer_endsim.txt b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_end/polymer_endsim.txt new file mode 100644 index 000000000..f2bf4be6f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_end/polymer_endsim.txt @@ -0,0 +1,54 @@ +# Smoldyn configuration file to test wildcards in reactions + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Surfaces + +start_surface walls +action all both reflect +color both black +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface circle +action all both reflect +color both black +panel sphere 50 50 15 30 +end_surface + +# BioNetGen parameters +start_bng polymer_end +expand_rules polymer_end.bngl +read_file polymer_end.net +end_bng + + +# initial molecules +mol 1000 A u u + +text_display time A + +cmd B killmolinsphere all circle +cmd N 5000 molcountheader stdout +cmd N 5000 molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_mid/polymer_mid.bngl b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_mid/polymer_mid.bngl new file mode 100644 index 000000000..d04b6ce8a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_mid/polymer_mid.bngl @@ -0,0 +1,26 @@ +# BioNetGen file + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + kfwd 10 + krev 0.01 +end parameters + +begin molecule types + A(left,right) +end molecule types + +begin seed species + A(left,right) 0 +end seed species + +begin reaction rules + A(right) + A(left) <-> A(right!1).A(left!1) kfwd,krev +end reaction rules + +end model + +## actions ## +generate_network({overwrite=>1,max_agg=>6}) diff --git a/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_mid/polymer_midsim.txt b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_mid/polymer_midsim.txt new file mode 100644 index 000000000..fe73053f7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S12_bionetgen/polymer_mid/polymer_midsim.txt @@ -0,0 +1,30 @@ +# Smoldyn configuration file to test wildcards in reactions + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# BioNetGen parameters +start_bng polymer_mid +expand_rules polymer_mid.bngl +read_file polymer_mid.net +end_bng + +# initial molecules +mol 200 A u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S13_filaments/filament.txt b/smoldyn-2.72-mac/examples/S13_filaments/filament.txt new file mode 100644 index 000000000..7e6df856c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S13_filaments/filament.txt @@ -0,0 +1,270 @@ +# Filaments + +#graphics opengl +random_seed 2 +graphics opengl_better + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 2 r + +species red + +difc red 3 + +color red white + +time_start 0 +time_stop 10000 +time_step 0.01 + +frame_thickness 0 + +mol 1 red u u u + + +start_filament_type black +color black +thickness 2 +polygon edge +kT 1 +#treadmill_rate 1 +standard_length 5 +standard_angle 0 0 0 +force_length 0 +force_angle 100 0 0 +end_filament_type + + +start_filament template +type black +random_segments 5 10 50 1 u u u +end_filament + + +#filament template copy fil2 + +/* +filament template copy fil3 +filament template copy fil4 +filament template copy fil5 +filament template copy fil6 +filament template copy fil7 +filament template copy fil8 +filament template copy fil9 +*/ + +/* +filament template copy fil10 +filament template copy fil11 +filament template copy fil12 +filament template copy fil13 +filament template copy fil14 +filament template copy fil15 +filament template copy fil16 +filament template copy fil17 +filament template copy fil18 +filament template copy fil19 +filament template copy fil20 +filament template copy fil21 +filament template copy fil22 +filament template copy fil23 +filament template copy fil24 +filament template copy fil25 +filament template copy fil26 +filament template copy fil27 +filament template copy fil28 +filament template copy fil29 +filament template copy fil30 +filament template copy fil31 +filament template copy fil32 +filament template copy fil33 +filament template copy fil34 +filament template copy fil35 +filament template copy fil36 +filament template copy fil37 +filament template copy fil38 +filament template copy fil39 +filament template copy fil40 +filament template copy fil41 +filament template copy fil42 +filament template copy fil43 +filament template copy fil44 +filament template copy fil45 +filament template copy fil46 +filament template copy fil47 +filament template copy fil48 +filament template copy fil49 +filament template copy fil50 +filament template copy fil51 +filament template copy fil52 +filament template copy fil53 +filament template copy fil54 +filament template copy fil55 +filament template copy fil56 +filament template copy fil57 +filament template copy fil58 +filament template copy fil59 +filament template copy fil60 +filament template copy fil61 +filament template copy fil62 +filament template copy fil63 +filament template copy fil64 +filament template copy fil65 +filament template copy fil66 +filament template copy fil67 +filament template copy fil68 +filament template copy fil69 +filament template copy fil70 +filament template copy fil71 +filament template copy fil72 +filament template copy fil73 +filament template copy fil74 +filament template copy fil75 +filament template copy fil76 +filament template copy fil77 +filament template copy fil78 +filament template copy fil79 +filament template copy fil80 +filament template copy fil81 +filament template copy fil82 +filament template copy fil83 +filament template copy fil84 +filament template copy fil85 +filament template copy fil86 +filament template copy fil87 +filament template copy fil88 +filament template copy fil89 +filament template copy fil90 +filament template copy fil91 +filament template copy fil92 +filament template copy fil93 +filament template copy fil94 +filament template copy fil95 +filament template copy fil96 +filament template copy fil97 +filament template copy fil98 +filament template copy fil99 +*/ + +/* +filament template copy fil102 +filament template copy fil103 +filament template copy fil104 +filament template copy fil105 +filament template copy fil106 +filament template copy fil107 +filament template copy fil108 +filament template copy fil109 +filament template copy fil110 +filament template copy fil111 +filament template copy fil112 +filament template copy fil113 +filament template copy fil114 +filament template copy fil115 +filament template copy fil116 +filament template copy fil117 +filament template copy fil118 +filament template copy fil119 +filament template copy fil120 +filament template copy fil121 +filament template copy fil122 +filament template copy fil123 +filament template copy fil124 +filament template copy fil125 +filament template copy fil126 +filament template copy fil127 +filament template copy fil128 +filament template copy fil129 +filament template copy fil130 +filament template copy fil131 +filament template copy fil132 +filament template copy fil133 +filament template copy fil134 +filament template copy fil135 +filament template copy fil136 +filament template copy fil137 +filament template copy fil138 +filament template copy fil139 +filament template copy fil140 +filament template copy fil141 +filament template copy fil142 +filament template copy fil143 +filament template copy fil144 +filament template copy fil145 +filament template copy fil146 +filament template copy fil147 +filament template copy fil148 +filament template copy fil149 +filament template copy fil150 +filament template copy fil151 +filament template copy fil152 +filament template copy fil153 +filament template copy fil154 +filament template copy fil155 +filament template copy fil156 +filament template copy fil157 +filament template copy fil158 +filament template copy fil159 +filament template copy fil160 +filament template copy fil161 +filament template copy fil162 +filament template copy fil163 +filament template copy fil164 +filament template copy fil165 +filament template copy fil166 +filament template copy fil167 +filament template copy fil168 +filament template copy fil169 +filament template copy fil170 +filament template copy fil171 +filament template copy fil172 +filament template copy fil173 +filament template copy fil174 +filament template copy fil175 +filament template copy fil176 +filament template copy fil177 +filament template copy fil178 +filament template copy fil179 +filament template copy fil180 +filament template copy fil181 +filament template copy fil182 +filament template copy fil183 +filament template copy fil184 +filament template copy fil185 +filament template copy fil186 +filament template copy fil187 +filament template copy fil188 +filament template copy fil189 +filament template copy fil190 +filament template copy fil191 +filament template copy fil192 +filament template copy fil193 +filament template copy fil194 +filament template copy fil195 +filament template copy fil196 +filament template copy fil197 +filament template copy fil198 +filament template copy fil199 +*/ + +#filament fil2 color red + +start_surface bounds +action both all reflect +polygon both edge +thickness 1 +panel cyl 50 50 0 50 50 2 50 50 1 +#panel rect +0 0 0 0 100 2 +#panel rect -0 100 0 0 100 2 +#panel rect +1 0 0 0 100 2 +#panel rect -1 0 100 0 100 2 +#panel rect +2 0 0 0 100 100 +#panel rect -2 0 0 2 100 100 +end_surface + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S13_filaments/filament1.txt b/smoldyn-2.72-mac/examples/S13_filaments/filament1.txt new file mode 100644 index 000000000..cdfc80f1e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S13_filaments/filament1.txt @@ -0,0 +1,55 @@ +# Filaments + +#graphics opengl +#random_seed 2 +graphics opengl_better + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 2 r + +species red + +difc red 3 + +color red white + +time_start 0 +time_stop 10000 +time_step 0.01 + +frame_thickness 0 + +start_filament_type tread +color black +thickness 2 +polygon edge +kT 1 +#treadmill_rate 1 +standard_length 5 +standard_angle 0 0 0 +force_length 0 +force_angle 100 0 0 +end_filament_type + +random_filament fil1 tread 5 10 50 1 u u u + + +start_surface bounds +action both all reflect +polygon both edge +thickness 1 +panel cyl 50 50 0 50 50 2 50 50 1 +#panel rect +0 0 0 0 100 2 +#panel rect -0 100 0 0 100 2 +#panel rect +1 0 0 0 100 2 +#panel rect -1 0 100 0 100 2 +#panel rect +2 0 0 0 100 100 +#panel rect -2 0 0 2 100 100 +end_surface + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S13_filaments/filament2.txt b/smoldyn-2.72-mac/examples/S13_filaments/filament2.txt new file mode 100644 index 000000000..2be2d2111 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S13_filaments/filament2.txt @@ -0,0 +1,108 @@ +# Filaments + +graphics opengl +random_seed 2 + +dim 3 +species red + +difc red 3 + +color red white + +time_start 0 +time_stop 10000 +time_step 0.01 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 2 r + +frame_thickness 0 + +mol 1 red u u u + +start_filament_type red +color red +thickness 4 +polygon edge +kT 1 +standard_length 2 +standard_angle 0 0 0 +force_length 0 +force_angle 100 80 0 +end_filament_type + + +filament red copy red2 +filament red copy red3 +filament red copy red4 +filament red copy red5 +filament red copy red6 +filament red copy red7 +filament red copy red8 +filament red copy red9 + +filament red first_segment 46.19222236 50.60101155 1 5 4.656180038 0 0 +filament red2 first_segment 76.90132296 26.70912275 1 5 4.351468544 0 0 +filament red3 first_segment 14.89023336 26.50034642 1 5 3.441148613 0 0 +filament red4 first_segment 6.539792795 25.22324169 1 5 4.820311179 0 0 +filament red5 first_segment 9.71197974 91.93590986 1 5 3.612409222 0 0 +filament red6 first_segment 60.51817887 83.9496474 1 5 4.687458285 0 0 +filament red7 first_segment 89.08916243 32.233739 1 5 3.546227169 0 0 +filament red8 first_segment 75.78409173 17.66594918 1 5 0.185272562 0 0 +filament red9 first_segment 76.10217957 84.20461675 1 5 0.730662573 0 0 + +filament red random_segments 20 +filament red2 random_segments 20 +filament red3 random_segments 20 +filament red4 random_segments 20 +filament red5 random_segments 20 +filament red6 random_segments 20 +filament red7 random_segments 20 +filament red8 random_segments 20 +filament red9 random_segments 20 + +start_filament green +color green +thickness 2 +polygon edge +kT 1 +standard_length 2 +standard_angle 0 0.5 0.5 +force_length 0 +force_angle 10 0 0 +end_filament + +filament green copy green2 +filament green copy green3 +filament green copy green4 +filament green copy green5 +filament green copy green6 +filament green copy green7 +filament green copy green8 +filament green copy green9 +filament green first_segment 68.21505086 46.64608437 1 2 1.691868734 0 0 +filament green2 first_segment 51.732133 55.70341596 1 2 0.764343705 0 0 +filament green3 first_segment 99.77730256 10.79488604 1 2 1.517531223 0 0 +filament green4 first_segment 38.15836432 42.46765614 1 2 2.900687324 0 0 +filament green5 first_segment 44.72956948 20.23398636 1 2 3.640537978 0 0 +filament green6 first_segment 51.06147137 38.56147227 1 2 1.622628482 0 0 +filament green7 first_segment 51.78898054 19.27746835 1 2 3.934631731 0 0 +filament green8 first_segment 54.00703915 12.72020259 1 2 6.087089738 0 0 +filament green9 first_segment 74.0564449 57.76232228 1 2 3.257372706 0 0 + +filament green random_segments 80 +filament green2 random_segments 80 +filament green3 random_segments 80 +filament green4 random_segments 80 +filament green5 random_segments 80 +filament green6 random_segments 80 +filament green7 random_segments 80 +filament green8 random_segments 80 +filament green9 random_segments 80 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S13_filaments/filament2d.txt b/smoldyn-2.72-mac/examples/S13_filaments/filament2d.txt new file mode 100644 index 000000000..4b4cae438 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S13_filaments/filament2d.txt @@ -0,0 +1,48 @@ +# Filaments + +#graphics opengl +#random_seed 2 +graphics opengl_better + +dim 2 +boundaries x -100 100 r +boundaries y -100 100 r + +species red + +difc red 3 + +color red white + +time_start 0 +time_stop 50000 +time_step 0.01 + +frame_thickness 0 + +mol 1 red u u + +start_filament_type template +color black +thickness 2 +polygon edge +kT 1 +dynamics rouse +standard_length 5 +standard_angle 0 +force_length 0 +force_angle 0 +bead_radius 2 +viscosity 3 +end_filament_type + +random_filament fil1 template 49 10 50 +random_filament fil2 template 49 20 50 +random_filament fil3 template 49 30 50 +random_filament fil4 template 49 40 50 +random_filament fil5 template 49 50 50 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S13_filaments/filament3.txt b/smoldyn-2.72-mac/examples/S13_filaments/filament3.txt new file mode 100644 index 000000000..60283d219 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S13_filaments/filament3.txt @@ -0,0 +1,50 @@ +# Filaments + +#graphics opengl +#random_seed 2 +graphics opengl_better + +dim 3 +boundaries x -1000 1000 r +boundaries y -1000 1000 r +boundaries z -1000 1000 r + +species red + +difc red 3 + +color red white + +time_start 0 +time_stop 50000 +time_step 0.01 + +frame_thickness 0 + +mol 1 red u u u + +start_filament_type template +color black +thickness 2 +polygon edge +kT 1 +dynamics rouse +standard_length 5 +standard_angle 0 0 0 +force_length 0 +force_angle 0 0 0 +#random_segments 49 10 50 1 +bead_radius 2 +viscosity 3 +end_filament_type + +random_filament fil1 template 49 10 50 1 +#random_filament fil2 template 49 20 50 1 +#random_filament fil3 template 49 30 50 1 +#random_filament fil4 template 49 40 50 1 +#random_filament fil5 template 49 50 50 1 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S13_filaments/filament4.txt b/smoldyn-2.72-mac/examples/S13_filaments/filament4.txt new file mode 100644 index 000000000..e170ee5fa --- /dev/null +++ b/smoldyn-2.72-mac/examples/S13_filaments/filament4.txt @@ -0,0 +1,74 @@ +# Filaments + +graphics opengl +#random_seed 2 + +dim 3 +species red + +difc red 3 + +color red white + +time_start 0 +time_stop 10000 +time_step 0.01 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 20 r + +frame_thickness 0 + +start_filament_type red +color red +dynamics alberts +thickness 4 +polygon edge +kT 1 +standard_length 2 +standard_angle 0 0 0 +force_length 0 +force_angle 100 80 0 +end_filament_type + +random_filament r0 red 10 u u u u u u +random_filament r1 red 10 u u u u u u +random_filament r2 red 10 u u u u u u +random_filament r3 red 10 u u u u u u +random_filament r4 red 10 u u u u u u +random_filament r5 red 10 u u u u u u +random_filament r6 red 10 u u u u u u +random_filament r7 red 10 u u u u u u +random_filament r8 red 10 u u u u u u +random_filament r9 red 10 u u u u u u + + +start_filament_type green +color green +dynamics alberts +thickness 2 +polygon edge +kT 1 +standard_length 2 +standard_angle 0 0.3 0.3 +force_length 0 +force_angle 10 10 10 +end_filament_type + +random_filament g0 green 80 u u u u u u +random_filament g1 green 80 u u u u u u +random_filament g2 green 80 u u u u u u +random_filament g3 green 80 u u u u u u +random_filament g4 green 80 u u u u u u +random_filament g5 green 80 u u u u u u +random_filament g6 green 80 u u u u u u +random_filament g7 green 80 u u u u u u +random_filament g8 green 80 u u u u u u +random_filament g9 green 80 u u u u u u + + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S13_filaments/filament5.txt b/smoldyn-2.72-mac/examples/S13_filaments/filament5.txt new file mode 100644 index 000000000..707b5947e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S13_filaments/filament5.txt @@ -0,0 +1,74 @@ +# Filaments + +graphics opengl +#random_seed 2 + +dim 3 +species red + +difc red 3 + +color red white + +time_start 0 +time_stop 10000 +time_step 0.01 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 20 r + +#frame_thickness 0 + +start_filament_type red +color red +dynamics alberts +thickness 4 +polygon edge +kT 1 +standard_length 2 +standard_angle 0 0 0 +force_length 0 +force_angle 100 80 0 +end_filament_type + +random_filament r0 red 10 u u u u u u +random_filament r1 red 10 u u u u u u +random_filament r2 red 10 u u u u u u +random_filament r3 red 10 u u u u u u +random_filament r4 red 10 u u u u u u +random_filament r5 red 10 u u u u u u +random_filament r6 red 10 u u u u u u +random_filament r7 red 10 u u u u u u +random_filament r8 red 10 u u u u u u +random_filament r9 red 10 u u u u u u + + +start_filament_type green +color green +dynamics alberts +thickness 2 +polygon edge +kT 1 +standard_length 2 +standard_angle 0 0.5 0.5 +force_length 0 +force_angle 10 0 0 +end_filament_type + +random_filament g0 green 80 u u u u u u +random_filament g1 green 80 u u u u u u +random_filament g2 green 80 u u u u u u +random_filament g3 green 80 u u u u u u +random_filament g4 green 80 u u u u u u +random_filament g5 green 80 u u u u u u +random_filament g6 green 80 u u u u u u +random_filament g7 green 80 u u u u u u +random_filament g8 green 80 u u u u u u +random_filament g9 green 80 u u u u u u + + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S14_lattice/bimolecular.txt b/smoldyn-2.72-mac/examples/S14_lattice/bimolecular.txt new file mode 100644 index 000000000..7c0a9f97c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S14_lattice/bimolecular.txt @@ -0,0 +1,90 @@ +# Simple bouncing molecules in a 3-D system +# molecules leak out of this system + +graphics opengl + +dim 3 +species A B C + +color A 1 0 0 +color B 0 1 0 +color C 0 0 1 + +difc all 0.1 + +time_start 0 +time_stop 50 +time_step 0.001 + +boundaries 0 0 1 +boundaries 1 0 1 p +boundaries 2 0 1 p + +mol 1000 A 0.0-0.5 0.0-1.0 0.0-1.0 +mol 1000 B 0.0-0.5 0.0-1.0 0.0-1.0 +mol 1000 C 0.0-0.5 0.0-1.0 0.0-1.0 + +start_surface periodic_surface +action both all jump +polygon both edge +panel rect +1 0 0 0 1 1 +panel rect -1 0 1 0 1 1 +panel rect +2 0 0 0 1 1 +panel rect -2 0 0 1 1 1 +jump rect0 front <-> rect1 front +jump rect2 front <-> rect3 front +end_surface + +start_surface portsurf +action front all port +color front 0.6 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect -0 0.5 0 0 1 1 +end_surface + +start_surface reflective_surface +action front all reflect +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect +0 0 0 0 1 1 +#panel rect -0 1 0 0 1 1 +end_surface + +reaction fwd A + B -> C 0.01 +reaction back C -> A + B 20.0 + +#reaction_representation fwd lattice + lattice -> particle + +start_port testport +surface portsurf +face front +end_port + +start_lattice testlattice +type nsv +port testport +boundaries 0 0 1 +boundaries 1 0 1 p +boundaries 2 0 1 p +lengthscale 0.05 0.05 0.05 +species all +make_particle back all +reactions all +mol 1000 A 0.5-1.0 0.0-1.0 0.0-1.0 +mol 1000 B 0.5-1.0 0.0-1.0 0.0-1.0 +mol 1000 C 0.5-1.0 0.0-1.0 0.0-1.0 +end_lattice + + +output_files stdout + +#cmd n 1000 molcount stdout +cmd n 100 molcountspace A 0 0 1 20 0 1 0 1 500 stdout +#cmd n 100 molcountspace B 0 0 1 20 0 1 0 1 500 bimolecular.dat +#cmd n 100 molcountspace C 0 0 1 20 0 1 0 1 500 bimolecular.dat +#cmd n 1000 printLattice stdout +#cmd n 1000 writeVTK output +end_file + diff --git a/smoldyn-2.72-mac/examples/S14_lattice/bimolecular_overlapping.txt b/smoldyn-2.72-mac/examples/S14_lattice/bimolecular_overlapping.txt new file mode 100644 index 000000000..6f07cf3c3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S14_lattice/bimolecular_overlapping.txt @@ -0,0 +1,78 @@ +# Simple bouncing molecules in a 3-D system +# molecules leak out of this system + +graphics opengl +random_seed 1 + +dim 3 +species A B C # A,C are particles, B on lattice + +color A red +color B green +color C blue + +difc all 0.1 + +time_start 0 +time_stop 50 +time_step 0.001 + +boundaries x 0 1 +boundaries y 0 1 +boundaries z 0 1 + +#mol 10 A 0.0-0.5 u u +mol 1 C 0.0-0.5 u u + +start_surface periodic_surface +action all front jump +polygon both edge +panel rect +y 0 0 0 1 1 rect0 +panel rect -y 0 1 0 1 1 rect1 +panel rect +z 0 0 0 1 1 rect2 +panel rect -z 0 0 1 1 1 rect3 +jump rect0 front <-> rect1 front +jump rect2 front <-> rect3 front +end_surface + +start_surface reflective_surface +action front all reflect +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect +x 0 0 0 1 1 +panel rect -x 1 0 0 1 1 +end_surface + +reaction fwd A + B -> C 0.01 +reaction back C -> A + B 20.0 + +reaction_representation fwd lattice + lattice -> particle +reaction_representation back particle -> lattice + lattice + +start_port testport +end_port + +start_lattice testlattice +type nsv +port testport +boundaries x 0 1 +boundaries y 0 1 p +boundaries z 0 1 p +lengthscale 0.05 0.05 0.05 +species all +reactions all +#mol 10 B 0.5-1.0 u u +end_lattice + + +output_files stdout + +#cmd n 1000 molcount stdout +cmd n 100 molcountspace A 0 0 1 20 0 1 0 1 500 stdout +#cmd n 100 molcountspace B 0 0 1 20 0 1 0 1 500 bimolecular.dat +#cmd n 100 molcountspace C 0 0 1 20 0 1 0 1 500 bimolecular.dat +#cmd n 1000 printLattice stdout +#cmd n 1000 writeVTK output +end_file + diff --git a/smoldyn-2.72-mac/examples/S14_lattice/diffusion.txt b/smoldyn-2.72-mac/examples/S14_lattice/diffusion.txt new file mode 100644 index 000000000..1c30011d9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S14_lattice/diffusion.txt @@ -0,0 +1,99 @@ +# Simple bouncing molecules in a 3D system, used to illustrate basic +# use of lattices. This file create adjacent lattice and particle regions. +# The right half is for particles and the left for lattice. + +graphics opengl +tiff_name diffusionimages/image +tiff_iter 5 +tiff_max 200 +#random_seed 1 + +dim 3 +species red + +difc red 30 + +color red red + +time_start 0 +time_stop 1 +time_step 0.00001 + +boundaries x 0 1 # system is (0,0,0) to (1,1,1) +boundaries y 0 1 # of this, x=0 to 0.5 is particle, x=0.5 to 1 is lattice +boundaries z 0 1 + +molperbox 10 + +mol 100 red 0.0-0.01 u u + +/* +start_surface jump_walls # used for periodic boundaries on y and z +action both all jump +polygon both edge +panel rect +1 0 0 0 1 1 rect0 +panel rect -1 0 1 0 1 1 rect1 +panel rect +2 0 0 0 1 1 rect2 +panel rect -2 0 0 1 1 1 rect3 +jump rect0 front <-> rect1 front +jump rect2 front <-> rect3 front +end_surface + +start_surface reflect_walls +action both all reflect +polygon both edge +panel rect +0 0 0 0 1 1 +end_surface +*/ + +#reaction transfer red -> red 100 +#reaction_representation transfer lattice -> particle + +start_surface walls # walls at system boundaries +action both all reflect +polygon both edge +panel rect +0 0 0 0 1 1 +panel rect -0 1 0 0 1 1 +panel rect +1 0 0 0 1 1 +panel rect -1 0 1 0 1 1 +panel rect +2 0 0 0 1 1 +panel rect -2 0 0 1 1 1 +end_surface + + +start_surface portsurf # port is at x=0.5 +action front all port +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect -0 0.5 0 0 1 1 +end_surface + +start_port testport #?? this will be removed +surface portsurf +face front +end_port + +start_lattice testlattice # lattice is also (0,0,0) to (1,1,1) +type nsv # due to port location, lattice is right half of system +port testport +species all +make_particle back red +boundaries 0 0 1 +boundaries 1 0 1 +boundaries 2 0 1 +lengthscale 0.05 0.05 0.05 +reactions all +#mol 1000 red 0.5-1.0 0.0-1.0 0.0-1.0 +end_lattice + + +output_files stdout + +#cmd B pause +#cmd n 10 molcountspace red 0 0 1 2 0 1 0 1 100 stdout +cmd n 1 molcountspace red 0 0 1 20 0 1 0 1 100 stdout +#cmd n 1000 writeVTK output + +end_file + diff --git a/smoldyn-2.72-mac/examples/S14_lattice/diffusion.xlsx b/smoldyn-2.72-mac/examples/S14_lattice/diffusion.xlsx new file mode 100644 index 000000000..ba9f36c97 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S14_lattice/diffusion.xlsx differ diff --git a/smoldyn-2.72-mac/examples/S14_lattice/diffusion1D.txt b/smoldyn-2.72-mac/examples/S14_lattice/diffusion1D.txt new file mode 100644 index 000000000..aff93ff61 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S14_lattice/diffusion1D.txt @@ -0,0 +1,53 @@ +# Simple bouncing molecules in a 1D system, used to illustrate basic +# use of lattices. This file creates adjacent lattice and particle regions. +# The right half is for particles and the left for lattice. + +graphics opengl_good + +dim 1 +species red + +difc red 1 + +color red red +display_size red 0.01 + +time_start 0 +time_stop 1 +time_step 0.00001 + +boundaries x 0 1 # system is x-axis from 0 to 1 + +mol 1 red 0.1 + +start_surface walls # walls at system boundaries +action both all reflect +panel rect +x 0 +panel rect -x 1 +end_surface + +start_surface portsurf # port is at x=0.5 +action front all port +color front 0.2 0 0 0.5 +color back 0 0 0 +panel rect -x 0.5 +end_surface + +start_port testport +surface portsurf +face front +end_port + +start_lattice testlattice # lattice is also (0,0,0) to (1,1,1) +type nsv # lattice is right half of system +port testport +boundaries x 0 1 +lengthscale 0.05 +species all +make_particle back all +reactions all +end_lattice + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S14_lattice/diffusion2.txt b/smoldyn-2.72-mac/examples/S14_lattice/diffusion2.txt new file mode 100644 index 000000000..6d50e447d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S14_lattice/diffusion2.txt @@ -0,0 +1,102 @@ +# Simple bouncing molecules in a 3-D system, used to illustrate basic lattice use. +# This file creates a middle lattice region and a surrounding particle region. + +graphics opengl + +dim 3 +species red +#random_seed 0 + +difc red 3 + +color red red + +time_start 0 +time_stop 100 +time_step 0.0001 + +boundaries 0 0 1 # particle space boundaries are (0,0,0) to (1,1,1) +boundaries 1 0 1 +boundaries 2 0 1 + +mol 500 red 0.5 0.5 0.5 # 500 molecules start at the centre + +#reaction testreaction red + green -> red 1 + +start_surface walls # particle space walls are the same as the boundaries and are reflective +action both all reflect +polygon both edge +panel rect +0 0 0 0 1 1 +panel rect -0 1 0 0 1 1 +panel rect +1 0 0 0 1 1 +panel rect -1 0 1 0 1 1 +panel rect +2 0 0 0 1 1 +panel rect -2 0 0 1 1 1 +end_surface + +start_surface portsurf # the port is a 0.5x0.5x0.5 box in the middle of the particle space +action front all port +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect -0 0.75 0.25 0.25 0.50 0.50 +panel rect +0 0.25 0.25 0.25 0.50 0.50 +panel rect -1 0.25 0.75 0.25 0.50 0.50 +panel rect +1 0.25 0.25 0.25 0.50 0.50 +panel rect -2 0.25 0.25 0.75 0.50 0.50 +panel rect +2 0.25 0.25 0.25 0.50 0.50 +end_surface + +start_port testport +surface portsurf +face front +end_port + +start_lattice testlattice # lattice boundaries are the same as the particle space boundaries +type nsv +port testport +boundaries 0 0 1 +boundaries 1 0 1 +boundaries 2 0 1 +lengthscale 0.05 0.05 0.05 +species all +reactions all +end_lattice + + +output_files stdout + +#cmd e porttransport testport testport +#cmd e warnescapee all + +/* +cmd n 1 molcountspace red 0 0 1 20 0 0.05 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.05 0.1 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.1 0.15 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.15 0.2 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.2 0.25 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.25 0.3 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.3 0.35 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.35 0.4 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.4 0.45 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.45 0.5 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.5 0.55 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.55 0.6 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.6 0.65 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.65 0.7 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.7 0.75 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.75 0.8 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.8 0.85 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.85 0.9 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.9 0.95 0 1 0 stdout +cmd n 1 molcountspace red 0 0 1 20 0.95 1.0 0 1 0 stdout +cmd n 1 printLattice stdout +*/ + +#cmd n 1000 writeVTK vtkout/output + +cmd n 10 molcountspace red 0 0 1 20 0.25 0.75 0.25 0.75 100 stdout +#cmd n 100 molcount + +end_file + diff --git a/smoldyn-2.72-mac/examples/S14_lattice/surface.txt b/smoldyn-2.72-mac/examples/S14_lattice/surface.txt new file mode 100644 index 000000000..748e9ff45 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S14_lattice/surface.txt @@ -0,0 +1,63 @@ +# Test of reflection in 3 dimensions + +graphics opengl + +dim 3 +species red +difc red 3 +color red 1 0 0 + + +time_start 0 +time_stop 1 +time_step 0.00001 + +boundaries 0 0 1 +boundaries 1 0 1 +boundaries 2 0 1 + +mol 1000 red 0.30 0.5 0.30 + +start_surface surf +action all both reflect +color both purple 0.5 +thickness 2 +polygon front face +polygon back edge +panel cyl 0.20 0.5 0.20 0.80 0.5 0.80 0.2 20 20 +panel hemi 0.20 0.5 0.20 0.2 1 0 1 20 20 +panel hemi 0.80 0.5 0.80 0.2 -1 0 -1 20 20 +end_surface + + +start_surface portsurf +action front all port +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect -0 0.50 0 0 1 1 +end_surface + +start_port testport +surface portsurf +face front +end_port + +start_lattice testlattice +type nsv +port testport +boundaries 0 0.45 1 +boundaries 1 0 1 +boundaries 2 0 1 +lengthscale 0.05 0.05 0.05 +species all +reactions all +surfaces surf +end_lattice + +output_files stdout + +cmd i 0.4 1 0.001 molcountspace red 0 0 1 20 0 1 0 1 600 stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S14_lattice/unimolecular.txt b/smoldyn-2.72-mac/examples/S14_lattice/unimolecular.txt new file mode 100644 index 000000000..0bf1e3202 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S14_lattice/unimolecular.txt @@ -0,0 +1,88 @@ +# Simple bouncing molecules in a 3-D system + +graphics opengl + +dim 3 +species red +random_seed 0 + +difc red 0.1 + +color red 1 0 0 + +time_start 0 +time_stop 50 +time_step 0.001 + +boundaries 0 0 1 +boundaries 1 0 1 p +boundaries 2 0 1 p + +mol 1 red 0.5 0.5 0.5 + + +start_surface periodic_surface +action both all jump +polygon both edge +panel rect +1 0 0 0 5 1 +panel rect -1 0 1 0 5 1 +panel rect +2 0 0 0 5 1 +panel rect -2 0 0 1 5 1 +jump rect0 front <-> rect1 front +jump rect2 front <-> rect3 front +end_surface + +start_surface portsurf +action front all port +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect +0 0.5 0 0 1 1 +end_surface + +start_surface reflective_surface +action front all reflect +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect +0 0.0000001 0 0 1 1 +end_surface + +start_surface portsurf +action front all port +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face + +end_surface + +reaction destruction red -> 0 1 +reaction surface=reflective_surface production 0 -> red 10000 + +start_port testport +surface portsurf +face front +end_port + +start_lattice testlattice +type nsv +port testport +boundaries 0 0 1 +boundaries 1 0 1 p +boundaries 2 0 1 p +lengthscale 0.05 0.05 0.05 +species all +make_particle back all +reactions destruction +reactions move production +end_lattice + + +output_files stdout + +#cmd n 1000 molcount stdout +cmd i 5 50 0.1 molcountspace red 0 0 1 20 0 1 0 1 450 stdout +#cmd n 1000 printLattice stdout +#cmd n 1000 writeVTK output +end_file + diff --git a/smoldyn-2.72-mac/examples/S15_python/2Dreact.py b/smoldyn-2.72-mac/examples/S15_python/2Dreact.py new file mode 100644 index 000000000..12c90440f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/2Dreact.py @@ -0,0 +1,41 @@ +""" +2Dreact.txt in Python +""" +__author__ = "Dilawar Singh" +__email__ = "dilawars@ncbs.res.in" + +import smoldyn + +s = smoldyn.Simulation( + low=[-5, -5, -5], high=[5, 5, 5], output_files=["2Dreactout.txt"] +) + +red = s.addSpecies("red", difc=dict(all=0.1), color=dict(all="red")) +green = s.addSpecies("green", difc=dict(all=0.1), color=dict(all="green")) +blue = s.addSpecies("blue", difc=dict(all=0.1), color=dict(all="blue")) + +h1 = s.addHemisphere( + name="h1", center=[-3, 0, 0], radius=2, vector=[1, 0, 0], slices=10, stacks=5 +) +h2 = s.addHemisphere( + center=[3, 0, 0], radius=2, vector=[-1, 0, 0], slices=10, stacks=5, name="h2" +) +c1 = s.addCylinder( + start=[-3, 0, 0], end=[3, 0, 0], radius=2, slices=10, stacks=5, name="c1" +) +ecoli = s.addSurface("ecoli", panels=[h1, h2, c1]) +ecoli.setStyle("both", drawmode="edge", color="black") + +# h1.neighbor = c1 +# h2.neighbor = c1 +# c1.neighbors = [h1, h2] +c1.setNeighbors([h1, h2], reciprocal=True) + +rxn = s.addReaction( + "rxn", subs=[(red, "up"), (green, "up")], prds=[(blue, "up")], rate=0.1 +) +ecoli.addMolecules((red, "up"), 1000, panels=ecoli.panels) +ecoli.addMolecules((green, "up"), 1000, panels=ecoli.panels) +s.setGraphics("opengl") +s.addCommand("molcount 2Dreactout.txt", "i", on=0, off=100, step=0.1) +s.run(100, dt=0.01) diff --git a/smoldyn-2.72-mac/examples/S15_python/DimensionalityEffect.py b/smoldyn-2.72-mac/examples/S15_python/DimensionalityEffect.py new file mode 100644 index 000000000..00a4bbdf7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/DimensionalityEffect.py @@ -0,0 +1,51 @@ +import smoldyn +import smoldyn._smoldyn as S +import numpy +import matplotlib.pyplot as plt + +s = smoldyn.Simulation(low=[-10,-10,-10], high=[10,10,10]) +target = s.addSpecies("target", color=dict(all="red"), display_size={"all":10}) +protein = s.addSpecies("protein", color="black", display_size=3, difc=dict(all=1)) +counter = s.addSpecies("counter", color="white", display_size=0) + +sph1 = smoldyn.Sphere(center=[0,0,0], radius=10, slices=20, stacks=20) +membrane = s.addSurface(name="membrane", panels=[sph1]) +membrane.setStyle("both", color="blue", drawmode="edge") +#membrane.setRate(protein, "bsoln", "back", rate=1, revrate=0.1) + + +r1 = s.addReaction("r1", subs=[(target,"up"),(protein,"bsoln")], prds=[(target,"up"), counter], rate=6) +r2 = s.addReaction("r2", subs=[(target,"up"),(protein,"back")], prds=[(target,"up"), counter], rate=12) + +#s.setGraphics("opengl", frame_thickness=0, text_display=["time",protein,(protein,"back"), counter]) +s.addOutputData("output") +s.addCommand("ifmore counter 500 stop", "E") +s.addCommand("molcount output", "A") +s.addCommand("killmol all(all)", "A") + +MS = S.MolecState + +adsorbs = [] +bindtimes = [] +binddevs = [] + +for adsorb in numpy.arange(0,0.101,0.01): + S.Simulation.setSurfaceRate(s, "membrane" ,"protein", MS.soln, MS.bsoln, MS.back, adsorb, "protein", False) + timelist = [] + for it in range(0,10): + membrane.addMolecules((target,"up"), N=1, pos=[10,0,0]) + s.addMolecules(protein, 1000, [0,0,0]) + s.run(start=0, stop=1000, dt=0.01) + results = s.getOutputData("output",1) + result = results[0][0] + timelist = numpy.append(timelist, result) + print("*** On-rate=",adsorb,"Median binding time=",result) + adsorbs = numpy.append(adsorbs, adsorb) + bindtimes = numpy.append(bindtimes, numpy.mean(timelist)) + binddevs = numpy.append(binddevs, numpy.std(timelist)) + +plt.errorbar(adsorbs, bindtimes, yerr=binddevs, fmt='-o') +plt.xlabel("Adsorption rate") +plt.ylabel("Median binding time") +plt.show() + diff --git a/smoldyn-2.72-mac/examples/S15_python/LoadAndRun.py b/smoldyn-2.72-mac/examples/S15_python/LoadAndRun.py new file mode 100644 index 000000000..b442bcbb3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/LoadAndRun.py @@ -0,0 +1,34 @@ +import smoldyn +import smoldyn._smoldyn as S +from pathlib import Path + +scriptdir = Path(__file__).parent + +print("Smoldyn version = ",smoldyn.version()) + +EC=S.ErrorCode +print("Test of errorCodeToString: ",S.errorCodeToString(EC.ok)) + +sim1 = smoldyn.Simulation(low=[0,0], high=[100,100]) +red = sim1.addSpecies("red",difc=1,color="red") +sim1.addMolecules(red,100) +print("========= Here is a nearly empty simulation, from variable sim1: ==========") +sim1.displaySim() +print("==================================") + +sim1.updateSim() +print("========= Here is the updated sim1: ==========") +sim1.displaySim() +print("==================================") + +minpath = scriptdir / 'Min1.txt' +print("======== Loading Min1.txt into sim2 =======") +print("Path to Min1.txt file: ",minpath) + +sim2 = smoldyn.Simulation.fromFile(minpath,"") + +print("Running sim2") +sim2.run(stop=10,dt=0.005) + +print("==== Now using runUntil ====") +sim2.runUntil(20,0.005) diff --git a/smoldyn-2.72-mac/examples/S15_python/Min1.txt b/smoldyn-2.72-mac/examples/S15_python/Min1.txt new file mode 100644 index 000000000..05aaf21ce --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/Min1.txt @@ -0,0 +1,109 @@ +# File Min1.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# units are micron, second + +define D_D 2.5 # MinD diffusion coefficient (um^2/s) +define D_E 2.5 # MinE diffusion coefficient (um^2/s) +define D_d 0.01 # MinD_ATP(front) diff. coeff. (um^2/s) +define D_de 0.01 # MinDMinE(front) diff. coeff. (um^2/s) +define SIGMA_D_D2T 1 # MinD phosphorylation rate (s^-1) +define SIGMA_D 0.025 # MinD_ATP adsorption coeff. (um/s) +define SIGMA_dD 0.0015 # cooperative adsorption coeff. (um^3/s) +define SIGMA_de 0.7 # desorption rate of MinDMinE (s^-1) +define SIGMA_E 0.093 # MinE binding to surface-bound MinD (um^3/s) + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 2 # half of cell length +define L_PARAM2 1.5 # half of cell length minus radius + +define NUMBER_MIND 4000 # number of MinD in cell +define NUMBER_MINE 1400 # number of MinE in cell + +define TIME_STOP 100 # stopping time + +#define KICK_START 1 # start with MinD_ATP at an end + + +graphics opengl +graphic_iter 100 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.005 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +species MinD_ATP +species MinD_ADP +species MinE +species MinDMinE + +molecule_lists list1 list2 list3 list4 list5 +mol_list MinD_ATP(soln) list1 +mol_list MinD_ATP(front) list2 +mol_list MinD_ADP(all) list3 +mol_list MinE(all) list4 +mol_list MinDMinE(all) list5 + +difc MinD_ATP(solution) D_D +difc MinD_ATP(front) D_d +difc MinD_ADP(solution) D_D +difc MinE(solution) D_E +difc MinDMinE(front) D_de + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinDMinE(front) 0.2 1 0.2 # MinDMinE is bright green +display_size all(solution) 2 +display_size all(front) 4 + +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front SIGMA_D # reaction 1a +polygon both edge +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +reaction rxn1b MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) SIGMA_dD +product_placement rxn1b unbindrad UNBINDRAD +reaction rxn1c MinD_ATP(fsoln) + MinDMinE(front) -> MinD_ATP(front) + MinDMinE(front) SIGMA_dD +product_placement rxn1c unbindrad UNBINDRAD +reaction rxn2 MinE(fsoln) + MinD_ATP(front) -> MinDMinE(front) SIGMA_E +reaction rxn3 MinDMinE(front) -> MinD_ADP(fsoln) + MinE(fsoln) SIGMA_de +reaction rxn4 MinD_ADP -> MinD_ATP SIGMA_D_D2T + +ifundefine KICK_START + surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +else + surface_mol NUMBER_MIND MinD_ATP(front) membrane hemi hemi1 +endif +compartment_mol NUMBER_MINE MinE cell + +quit_at_end yes + + +#cmd i 0 TIME_STOP 2 molmoments MinD_ATP(front) FILEROOTout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S15_python/MinOptimize.py b/smoldyn-2.72-mac/examples/S15_python/MinOptimize.py new file mode 100644 index 000000000..41b7a8494 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/MinOptimize.py @@ -0,0 +1,37 @@ +""" +This file is supposed to optimize the E. coli Min system to get the largest possible oscillations. This +file uses a greedy random walk, which is simple, but isn't ideal here due to the large effects of +stochasticity. +""" + +import smoldyn +import smoldyn._smoldyn as S +import numpy +import matplotlib.pyplot as plt +from pathlib import Path + +sim=smoldyn.Simulation.fromFile(Path(__file__).parent / "Min1.txt","tq") + +sim.addOutputData('moments') +sim.addCommand(cmd="molmoments MinD_ATP(front) moments", cmd_type="N", step=10) + +value = 0.0015 +sigma = value/5 +oldmax = 0 +oldvalue = value +for it in range(10): + value += sigma * (numpy.random.randint(2)-0.5) + S.Simulation.setReactionRate(sim,"rxn1b",value,0) + sim.run(stop=100,dt=0.005,start=0) + data=sim.getOutputData('moments',1) + dataT = numpy.array(data).T.tolist() + max = numpy.amax(numpy.absolute(dataT[2])) + if max > oldmax: + print("Iteration=",it,", Attempt=",value,"Current value=",max,". Success! Best=",max) + oldvalue = value + oldmax = max + sigma *= 1.1 + else: + print("Iteration=",it,", Attempt=",value,"Current value=",max,". Worse. Best=",oldmax) + value = oldvalue + sigma *= 0.9 diff --git a/smoldyn-2.72-mac/examples/S15_python/bistable.py b/smoldyn-2.72-mac/examples/S15_python/bistable.py new file mode 100644 index 000000000..751f8eed7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/bistable.py @@ -0,0 +1,32 @@ +# Bistable reaction system +__author__ = "Dilawar Singh" +__email__ = "dilawars@ncbs.res.in" + +import smoldyn + +s = smoldyn.Simulation( + low=[0, 0], high=[10, 10], types="p", output_files=["bistableout.txt"] +) + +# species X A B A2 B2 +X = s.addSpecies("X", difc=0, color="green", display_size=3) +A = s.addSpecies("A", difc=1, color="red", display_size=3) +B = s.addSpecies("B", difc=1, color="blue", display_size=3) +A2 = s.addSpecies("A2", difc=1, color="red", display_size=5) +B2 = s.addSpecies("B2", difc=1, color="blue", display_size=5) + +# mol 1 X 5 5 +X.addToSolution(1, pos=[5, 5]) + +express = s.addReaction("express", subs=[X], prds=[X, A, B], rate=1) +Adimer = s.addBidirectionalReaction("Adimer", subs=[A, A], prds=[A2], kf=1, kb=1) +Bdimer = s.addBidirectionalReaction("Bdimer", subs=[B, B], prds=[B2], kf=1, kb=1) +AxB = s.addReaction("AxB", subs=[A2, B], prds=[A2], rate=1) +BxA = s.addReaction("BxA", subs=[B2, A], prds=[B2], rate=1) +Adegrade = s.addReaction("Adegrade", subs=[A], prds=[], rate=0.01) +Bdegrade = s.addReaction("Bdegrade", subs=[B], prds=[], rate=0.01) + +s.addCommand("molcountheader bistableout.txt", cmd_type="B") +s.addCommand("molcount bistableout.txt", cmd_type="N", step=10) +s.setGraphics("opengl") +s.run(100, dt=0.01) diff --git a/smoldyn-2.72-mac/examples/S15_python/bounce3.py b/smoldyn-2.72-mac/examples/S15_python/bounce3.py new file mode 100644 index 000000000..b9959d73b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/bounce3.py @@ -0,0 +1,14 @@ +__author__ = "Dilawar Singh" +__email__ = "dilawars@ncbs.res.in" + +import smoldyn + +s = smoldyn.Simulation(low=(0, 0, 0), high=(100, 100, 100), types=["r", "r", "r"]) +red = s.addSpecies("red", difc=3, color="red") +s.addMolecules(red, 100) # or, red.addToSolution(100) +s.addMolecules(red, 30, highpos=(20, 30,20)) # red.addToSolution(30, highpos=[20, 30, 20]) + +green = s.addSpecies("green", difc=1, color="green") +s.addMolecules(green, 30) +s.setGraphics("opengl", 10) +s = s.run(100, 0.01, quit_at_end=True) diff --git a/smoldyn-2.72-mac/examples/S15_python/bounds1.py b/smoldyn-2.72-mac/examples/S15_python/bounds1.py new file mode 100644 index 000000000..1a52b2c26 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/bounds1.py @@ -0,0 +1,35 @@ +# Demonstration of absorbing, periodic, and reflective boundaries +import smoldyn +import smoldyn._smoldyn as S + +# dim 2 +# low_wall x 0 a +# high_wall x 100 r +# boundaries y 0 100 p +s = smoldyn.Simulation(low=[0, 0], high=[100, 100], types=["ar", "p"]) + +# species red green +# difc red 3 +# difc green 3 +# color red red +# color green green +red = s.addSpecies("red", color="red", difc=3) +green = s.addSpecies("green", color="green", difc=3) + +S.Simulation.readConfigString(s,"drift","red 0.2 0") +S.Simulation.setFlags(s,"q") + +# mol 300 red u u +# mol 30 green 50 5 +red.addToSolution(300) +green.addToSolution(30, pos=[50, 5]) + +S.Simulation.runCommand(s,"molcount stdout") + +# time_start 0 +# time_stop 200 +# time_step 0.01 +# +# end_file +s.setGraphics("opengl") +s.run(200, 0.01) diff --git a/smoldyn-2.72-mac/examples/S15_python/bounds2.py b/smoldyn-2.72-mac/examples/S15_python/bounds2.py new file mode 100644 index 000000000..d58d90df7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/bounds2.py @@ -0,0 +1,47 @@ +# Periodic boundaries with surfaces + +import smoldyn + +s = smoldyn.Simulation(low=[0, 0], high=[100, 100]) + +A = s.addSpecies("A", difc=1, color="red") +B = s.addSpecies("B", difc=1, color="green") +C = s.addSpecies("C", difc=1, color="blue") + +A.addToSolution(200, pos=[10, 50]) +B.addToSolution(200, pos=[90, 50]) + +s1 = s.addSphere(center=[50, 50], radius=20, slices=50) +ball = s.addSurface("ball", panels=[s1]) + +ball.setAction('both', [A, B, C], "reflect") +ball.setStyle('both', color=[0, 0.5, 0], thickness=1) + +r1 = smoldyn.Rectangle(corner=[0, 0], dimensions=[100], axis="+0", name="r1") +r2 = smoldyn.Rectangle(corner=[100, 0], dimensions=[100], axis="-0", name="r2") +r3 = smoldyn.Rectangle(corner=[0, 0], dimensions=[100], axis="+1", name="r3") +r4 = smoldyn.Rectangle(corner=[0, 100], dimensions=[100], axis="-1", name="r4") +sides = s.addSurface("sides", panels=[r1, r2, r3, r4]) + +# sides.front.setAction([A, B, C], "jump") +# sides.back.setAction([A, B, C], "reflect") +sides.setAction('front', [A, B, C], 'jump') +sides.setAction('back', [A, B, C], 'reflect') + +sides.setStyle('front', color=[0.2, 0, 0]) +sides.setStyle('back', color=[0, 0, 0.5]) +sides.setStyle('both', thickness=1) + +## Both styles are equivalent. +# r1.front.jumpTo(r2.front, True) +r1.jumpTo('front', r2, 'front', True) +r3.jumpTo('front', r4, 'front', True) + +# One can also use s.addBidirectionalReaction and refer to `forward` and +# `reverse` fields. +r1 = s.addReaction("rfwd", subs=[A, B], prds=[C], rate=1) +r2 = s.addReaction("rback", subs=[C], prds=[A, B], rate=0.2) +r2.productPlacement("pgemmax", param=0.2) + +s.addGraphics("opengl", iter=10) +s.run(100, dt=0.01) diff --git a/smoldyn-2.72-mac/examples/S15_python/box.py b/smoldyn-2.72-mac/examples/S15_python/box.py new file mode 100644 index 000000000..3b08e38a3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/box.py @@ -0,0 +1,22 @@ +# -*- coding: utf-8 -*- +# Dilawar Singh , 2020-04-29 +# Python implementation of box.txt + +import smoldyn as sm + +s = sm.Simulation(low=[0, 0, 0], high=[100, 100, 100], boundary_type="ppp") +s.addBox(size=10) + +# declaration of species A, B, and C with attributes. +a = s.addSpecies("A", state="soln", difc=1, color="red", mol_list="Alist") +b = s.addSpecies("B", state="soln", color="green", difc=1, mol_list="Blist") +c = s.addSpecies("C", state="soln", difc=1.0, color="blue", mol_list="Clist") +s.addMolecules(a, 1000) +s.addMolecules(b, 1000) + +s.addBidirectionalReaction("r1", subs=[c], prds=(a, b), kf=0.1, kb=100) + +# FIXME: Prints only upto 10 (2 iterations rather than 100) +s.setOutputFile("box.dat", True) +c = s.addCommand("molcount box.dat", cmd_type="i", on=0, off=100, step=10) +s.run(100, dt=1, log_level=1) diff --git a/smoldyn-2.72-mac/examples/S15_python/change_env.py b/smoldyn-2.72-mac/examples/S15_python/change_env.py new file mode 100644 index 000000000..1b347bf4f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/change_env.py @@ -0,0 +1,85 @@ +# Original author: Upinder Bhalla, NCBS Bangalore +# Modified by Dilawar Singh for smoldyn integration. + +import smoldyn +import random +import math + +r1_ = None +bouton_ = None + +def generate_spike(t, args): + x = random.random() + if x < 0.1: + x += 1 + return x + + +def update_kf(val): + global r1_, bouton_ + r1_.kf = 1000 ** val + c = min(1.0, val) + bouton_.setStyle('both', color=[c, c, c]) + + +def build_model_smoldyn(): + """ + Size of bouton: 1 cubic µm + diameter of Synaptic Vesicle (SV): 40 nm + Diff of SV: 0.024 um^2/s (2400 nm^2/s) + 1px = 1nm throughout. + """ + global r1_, bouton_ + s = smoldyn.Simulation(low=[-500, -500], high=[1500, 1500]) + sv = s.addSpecies("SV", difc=dict(all=2400, front=10), color="blue", display_size=10) + sv.addToSolution(100, lowpos=(0, 0), highpos=(1000, 1000)) + + # add a reaction with generates the sv at a fixed rate. Its better to + # split so location of the new sv is inside the box. + s.addReaction("svgen", [sv], [sv, sv], rate=1e-6) + + # fused vesicle. + svFused = s.addSpecies("VSOpen", color="blue", display_size=10) + + # neutotransmitter. The concentration has the half-life of 2ms (PMID: + # 19844813), that is, rate is 0.693/2e-3, k ~ 346 per sec + trans = s.addSpecies("trans", color="red", difc=10000, display_size=2) + decay = s.addReaction("decay", subs=[trans], prds=[], rate=math.log(2) / 20e-3) + + # BOUTON + path = s.addPath2D((1000, 0), (1000, 1000), (0, 1000), (0, 0)) + bouton_ = s.addSurface("bouton", panels=path.panels) + bouton_.setStyle('both', color="blue") + bouton_.setAction('both', [sv], "reflect") + + # this is the bottom surface of bouton. This is sticky for synaptic + # vesciles + rect1 = smoldyn.Rectangle(corner=(0, 0), dimensions=[1000], axis="+y") + bottom = s.addSurface("boutonBottom", panels=[rect1]) + bottom.setStyle('both', color="red") + bottom.setAction('back', trans, "reflect") # but it reflect neurotranmitter + + # SV stick to bottom of the bouton and also detach back with a smaller + # rate. + bottom.setRate(sv, "fsoln", "front", rate=10, revrate=0.001) + + # They move to outside of bouton, this value is dependant on the membrane + # potential + bottom.setRate(sv, "front", "bsoln", rate=10, new_species=svFused) + + # Open vesicle turns into 1000 to 2000 or neurotransmitters. + r1_ = s.addReaction("open2trans", subs=[svFused], prds=[trans] * 200, rate=100.0) + s.connect(generate_spike, update_kf, step=20) + + s.addGraphics("opengl", iter=10, text_display="time") + print('[INFO] Starting simulation ...') + s.run(stop=20, dt=0.001) + print("Done") + +def main(): + build_model_smoldyn() + + +if __name__ == "__main__": + main() + diff --git a/smoldyn-2.72-mac/examples/S15_python/cluster.py b/smoldyn-2.72-mac/examples/S15_python/cluster.py new file mode 100644 index 000000000..94000e229 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/cluster.py @@ -0,0 +1,28 @@ +"""Molecules that form a cluster. Similar to cluster3D.txt. +""" + +__author__ = "Steve Andrews" +__date__ = "2020-11-23" + +# Smoldyn simulation of molecule clustering +import smoldyn +import matplotlib.pyplot as plt +import numpy as np +s=smoldyn.Simulation(low=[-10,-10,-10],high=[10,10,10]) +B=s.addSpecies('B',color='blue',difc=1,display_size=0.3) +R=s.addSpecies('R',color='red',difc=0,display_size=0.3) +B.addToSolution(200) +R.addToSolution(1,pos=[0,0,0]) +rxn=s.addReaction(name='r',subs=[B,R],prds=[R,R],rate=20) +rxn.productPlacement(method='bounce',param=0.6) +s.addOutputData('counts') +s.addCommand(cmd='molcount counts',cmd_type='E') +s.setGraphics('opengl_good',1) +s.run(200,dt=0.1) +data = s.getOutputData('counts', 0) +dataT = np.array(data).T.tolist() +plt.plot(dataT[0],dataT[2],"r") +plt.xlabel("time") +plt.ylabel("cluster size") +plt.show() + diff --git a/smoldyn-2.72-mac/examples/S15_python/cmddata.py b/smoldyn-2.72-mac/examples/S15_python/cmddata.py new file mode 100644 index 000000000..2389ccd30 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/cmddata.py @@ -0,0 +1,32 @@ +# Python version of cmddata.txt + +import smoldyn + +s = smoldyn.Simulation(low=[0, 0, 0], high=[100, 100, 100]) + +R = s.addSpecies("R", difc=1, color="red") +B = s.addSpecies("B", difc=1, color="blue") + +r1 = s.addReaction("r1", subs=[R], prds=[], rate=0.1) + +R.addToSolution(400) +B.addToSolution(1, pos=[50, 50, 50]) + +s.addOutputData("mydata") +s.addCommand("molcount mydata", "E") + +# Graphics need to be commented out for the plotting to work +# s.setGraphics( "opengl" ) + +s.run(stop=20, dt=0.01) + +data = s.getOutputData("mydata", 0) + +import matplotlib.pyplot as plt +import numpy as np + +dataT = np.array(data).T.tolist() +plt.plot(dataT[0], dataT[1]) +plt.xlabel("time") +plt.ylabel("red molecules") +plt.show() diff --git a/smoldyn-2.72-mac/examples/S15_python/integrate_with_moose.py b/smoldyn-2.72-mac/examples/S15_python/integrate_with_moose.py new file mode 100644 index 000000000..52a91e5b9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/integrate_with_moose.py @@ -0,0 +1,119 @@ +# Original author: Upinder Bhalla, NCBS Bangalore + +import smoldyn +import math +import numpy as np + +try: + import moose + import rdesigneur as rd + import gnuplotlib as gp +except Exception: + print('[WARN] MOOSE/gnuplotlib are missing. To install' + ' $ python3 -m pip install pymoose --pre --user ' + ' $ python3 -m pip install gnuplotlib') + quit(0) + +g1_ = gp.gnuplotlib(title="MOOSE simualtion: Soma") + +####################################### +# MOOSE model +# A chemical oscillator. +###################################### +rdes = rd.rdesigneur( + chanProto=[["make_HH_Na()", "Na"], ["make_HH_K()", "K"]], + chanDistrib=[["Na", "soma", "Gbar", "1200"], ["K", "soma", "Gbar", "360"]], + stimList=[["soma", "1", ".", "inject", "((t%0.2)>0.1)*1e-8"]], + plotList=[["soma", "1", ".", "Vm", "Membrane potential"]], +) +rdes.buildModel() +moose.reinit() +mooseT_, mooseY_ = [], [] +elem_ = moose.element("/model/elec/soma[0]") + +######################################## +# SMOLDYN MODEL +######################################## +r1_ = None +bouton_ = None +bottom_ = None + +def run_moose(t, args): + global mooseT_, mooseY_ + global elem_, g1_ + dt, N = args + mooseT_.append(t) + mooseY_.append(elem_.Vm) + moose.start(dt*N) + if len(mooseT_) == 220: + mooseT_ = mooseT_[20:] + mooseY_ = mooseY_[20:] + g1_.plot(np.array(mooseT_), np.array(mooseY_)) + return elem_.Vm + +def update_kf(val): + global r1_, bouton_, bottom_ + kf = max(0.0, val) * 1e3 * 1e3 + r1_.setRate(kf) + bottom_.setRate(sv, "fsoln", "front", rate=(10+kf), revrate=0.0) + c = min(kf/300, 1) + bouton_.setStyle('both', color=[c, c, c]) + + +""" +Size of bouton: 1 cubic µm +diameter of Synaptic Vesicle (SV): 40 nm +Diff of SV: 0.024 µm^2/s (2400 nm^2/s) + +1px = 1nm throughout. +""" +s = smoldyn.Simulation(low=[-500, -500], high=[1500, 1500]) +sv = s.addSpecies( + "SV", + difc=dict(all=5000, front=100), + color=dict(fsoln="blue", front="gray"), + display_size=6, +) +sv.addToSolution(100, pos=(500, 500)) + +# fused vesicle. +svFused = s.addSpecies("VSOpen", color="red", display_size=10) +s.addReaction("prod", subs=[sv], prds=[sv,sv], rate=1e-2) + +# neutotransmitter. The concentration has the half-life of 2ms (PMID: +# 19844813), that is, rate is 0.693/2e-3, k ~ 346 per sec +trans = s.addSpecies("trans", color="red", difc=10000, display_size=2) +s.addReaction("decay", subs=[trans], prds=[], rate=math.log(2)/20e-3) + +# BOUTON +path = s.addPath2D((1000, 0), (550, 1000), (450, 1000), (0, 0)) +bouton_ = s.addSurface("bouton", panels=path.panels) +bouton_.setStyle('both', color="blue") +bouton_.setAction('both', [sv], "reflect") + +# this is the bottom surface of bouton. This is sticky for synaptic vesciles +rect1 = smoldyn.Rectangle(corner=(0,0), dimensions=[1000], axis="+y") +bottom_ = s.addSurface("boutonBottom", panels=[rect1]) +bottom_.setStyle('both', color="red") + +# SV stick to bottom of the bouton. +bottom_.setRate(sv, "fsoln", "front", rate=100, revrate=0) +# but it reflect neurotranmitter +bottom_.setAction('back', trans, "reflect") + +# They also merge to the surface, this value is dependant on the membrane +# potential. See connect +bottom_.setRate(sv, "front", "bsoln", rate=100, new_species=svFused) + +# Open vesicle turns into 1000 to 2000 or neurotransmitters. Note that rate of +# this reaction is updated below. We still need to add a non-zero value of +# rate. +r1_ = s.addReaction("open2trans", subs=[svFused], prds=[trans] * 255, rate=1) + +# update functions. +dt, connectN = 0.0001, 10 +s.connect(run_moose, update_kf, step=connectN, args=[dt, connectN]) + +s.addGraphics("opengl", iter=100, text_display="time SV") +s.run(100, dt=dt) +print("Done") diff --git a/smoldyn-2.72-mac/examples/S15_python/intersurface.py b/smoldyn-2.72-mac/examples/S15_python/intersurface.py new file mode 100644 index 000000000..d6bf84fd8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/intersurface.py @@ -0,0 +1,62 @@ +# Bimolecular reactions between molecules on different surfaces + +__author__ = "Dilawar Singh" +__email__ = "dilawar.s.rajput@gmail.com" + +import smoldyn + + +def test_getters(): + s = smoldyn.Simulation(low=[0, 0], high=[100, 100], types="r") + A = s.addSpecies( + "A", color={"all": "red"}, difc={"all": 1}, display_size=dict(all=1) + ) + B = s.addSpecies( + "B", color={"all": "green"}, difc={"all": 1}, display_size=dict(all=1) + ) + C = s.addSpecies( + "C", color={"all": "blue"}, difc={"all": 1}, display_size=dict(all=1) + ) + + p1 = smoldyn.Rectangle(corner=(0, 0), dimensions=[100], axis="+x") + p2 = smoldyn.Rectangle(corner=(100, 0), dimensions=[100], axis="-x") + p3 = smoldyn.Rectangle(corner=(0, 0), dimensions=[100], axis="+y") + p4 = smoldyn.Rectangle(corner=(0, 100), dimensions=[100], axis="-y") + walls = s.addSurface("walls", panels=[p1, p2, p3, p4]) + walls.setAction("both", [A, B, C], "reflect") + + r1 = smoldyn.Rectangle(corner=[49, 30], dimensions=[20], axis="+x", name="r1") + t1 = smoldyn.Triangle(vertices=[[49, 50], [29, 70]], name="t1") + left = s.addSurface(name="left", panels=[r1, t1]) + + r1.neighbor = t1 + t1.neighbor = r1 + left.setAction("both", [A, B, C], "reflect") + left.addMolecules((A, "up"), 20) + + r1 = smoldyn.Rectangle(corner=[50, 30], dimensions=[20], axis="+x", name="r1") + t1 = smoldyn.Triangle(vertices=[[50, 30], [70, 10]], name="t1") + right = s.addSurface(name="right", panels=[r1, t1]) + r1.neighbor = t1 + t1.neighbor = r1 + right.setAction("both", [A, B, C], "reflect") + right.addMolecules((B, "up"), 20) + + rxn1 = s.addReaction( + name="rxn1", + subs=[(A, "up"), (B, "up")], + prds=[(A, "up"), (C, "bsoln")], + binding_radius=2, + ) + rxn1.setIntersurface([1, 1]) + + s.addGraphics("opengl_good") + s = s.run(1000, dt=0.1) + + +def main(): + test_getters() + + +if __name__ == "__main__": + main() diff --git a/smoldyn-2.72-mac/examples/S15_python/lotvolt.py b/smoldyn-2.72-mac/examples/S15_python/lotvolt.py new file mode 100644 index 000000000..c6f551883 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/lotvolt.py @@ -0,0 +1,40 @@ +# Simulation file for Lotka-Voltera reaction +import smoldyn +from pathlib import Path + +scriptdir = Path(__file__).parent + +s = smoldyn.Simulation([-100, -100, -10], [100, 100, 10], boundary_type="p") +rabbit = s.addSpecies("rabbit", color="red", display_size=2, mol_list="rlist", difc=100) +fox = s.addSpecies("fox", color="blue", display_size=3, mol_list="flist", difc=100) +s.addMoleculePerBox(1) + +r1 = s.addReaction("r1", subs=[rabbit], prds=[rabbit, rabbit], rate=10) +r2 = s.addReaction("r2", subs=[rabbit, fox], prds=[fox, fox], rate=8000) +r3 = s.addReaction("r3", subs=[fox], prds=[], rate=10) + +rabbit.addToSolution(1000) +fox.addToSolution(1000) + +#s.setTiff("OpenGl") +#s.setGraphics("opengl", iter=5, text_display=["time", "rabbit", "fox"]) + +# NOTE: Can not set the absolute path. Its always relative to the current +# working directory. +datafile = "lotvoltout.txt" +s.setOutputFile(datafile) +s.addCommand(f"molcount {datafile}", "i", on=0, off=20, step=0.01) +s.addCommand("molcount stdout", "i", on=0, off=20, step=0.1) + +s = s.run(5, dt=0.001, overwrite=True) + +# make sure that datafile is generated. +assert Path(datafile).exists(), f"Simulation did not generate {datafile}" + +# graph of results. This doesn't run because Python quits first. +import matplotlib.pyplot as plt +import numpy as np +t,rabbit,fox = np.loadtxt(datafile, unpack=True) +plt.plot(t,rabbit,'r-',t,fox,'b-') +plt.show() + diff --git a/smoldyn-2.72-mac/examples/S15_python/port.py b/smoldyn-2.72-mac/examples/S15_python/port.py new file mode 100644 index 000000000..e92b35035 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/port.py @@ -0,0 +1,48 @@ +"""Simple bouncing molecules in 3-D system. This file is translated from +port.txt file. +""" + +__author__ = "Dilawar Singh" +__email__ = "dilawars@ncbs.res.in" +__date__ = "2020-06-30" + + +import smoldyn + +sim = smoldyn.Simulation(low=[0, 0, 0], high=[100, 100, 100]) + +# Set it after Simulation object is created. +sim.seed = 0 + +spRed = sim.addSpecies("red", color="red", difc=3, display_size=3) +spRed.addToSolution(20, highpos=[10, 50, 50]) +# sim.addMolecules(spRed, 20, highpos=[10,50,50]) + +spGreen = sim.addSpecies("green", color="green", difc=1, display_size=3) +# spGreen.addToSolution(10) +sim.addMolecules(spGreen, 20, highpos=[10,50,50]) + +# Add Surfaces +r1 = smoldyn.Rectangle(corner=[100, 0, 0], dimensions=[100, 100], axis="-x") +r2 = smoldyn.Rectangle(corner=[0, 0, 0], dimensions=[100, 100], axis="+y") +r3 = smoldyn.Rectangle(corner=[0, 100, 0], dimensions=[100, 100], axis="-y") +r4 = smoldyn.Rectangle(corner=[0, 0, 0], dimensions=[100, 100], axis="+z") +r5 = smoldyn.Rectangle(corner=[0, 0, 100], dimensions=[100, 100], axis="-z") + +s1 = sim.addSurface("walls", panels=[r1, r2, r3, r4, r5]) +# s1.both.setStyle(drawmode='edge') +s1.setStyle("both", drawmode="edge") +s1.setAction('both', [spRed, spGreen], "reflect") + +# portsurf +rr = smoldyn.Rectangle(corner=[0, 0, 0], dimensions=[100, 100], axis="+x") +portSurf = sim.addSurface("portsurf", panels=[rr]) +portSurf.setStyle('front', drawmode="face", color="gray") +portSurf.setStyle('back', drawmode="face", color=[0.2, 0, 0, 1]) +portSurf.setAction('front', [spRed, spGreen], "port") +portSurf.setAction('back', [spRed, spGreen], "reflect") + +# Ports +testport = sim.addPort(name="testport", surface=portSurf, panel="front") +sim.setGraphics("opengl", 20) +sim.run(dt=0.01, stop=100) diff --git a/smoldyn-2.72-mac/examples/S15_python/runtimestep.py b/smoldyn-2.72-mac/examples/S15_python/runtimestep.py new file mode 100644 index 000000000..db38edd08 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/runtimestep.py @@ -0,0 +1,20 @@ +import smoldyn +import smoldyn._smoldyn as S + +s = smoldyn.Simulation(low=[0, 0], high=[100, 100]) +red = s.addSpecies("red", difc=3, color="red") +s.addMolecules(red, 100) # or, red.addToSolution(100) +#s.addCommand("molcount stdout", "N", step=10) +s.addCommand("molcount stdout", "E") + +S.Simulation.setSimTimes(s, 0, 100, 0.1) + +#s.setGraphics("opengl", 10) +# Simple run works: +# s.run(stop=100, dt=0.1, start=0, display=True, quit_at_end=True) + +# runTimeStep doesn't work: +for it in range(10): + # S.Simulation.runTimeStep(s) + # Alternate call to runTimeStep, same result: + s.runTimeStep() diff --git a/smoldyn-2.72-mac/examples/S15_python/template.py b/smoldyn-2.72-mac/examples/S15_python/template.py new file mode 100644 index 000000000..6736903ca --- /dev/null +++ b/smoldyn-2.72-mac/examples/S15_python/template.py @@ -0,0 +1,65 @@ +"""Template for writing Smoldyn model in Python + +Use standard docstring to list basic file information here, including your +name, the development date, what this file does, the model name if you want +one, units used, the file version, distribution terms, etc. + +Enzymatic reactions on a surface, by Steve Andrews, October 2009. Modified by +Dilawar Singh, 2020. This model is in the public domain. Units are microns and seconds. +The model was published in Andrews (2012) Methods for Molecular Biology, 804:519. +It executes a Michaelis-Menten reaction within and on the surface of a 2D circle. +""" + +__author__ = "Dilawar Singh" +__email__ = "dilawars@ncbs.res.in" + +import smoldyn + +# Model parameters +K_FWD = 0.001 # substrate-enzyme association reaction rate +K_BACK = 1 # complex dissociation reaction rate +K_PROD = 1 # complex reaction rate to product + +# Simulation starts with declaring a Simulation object with the system boundaries. +s = smoldyn.Simulation(low=[-1, -1], high=[1, 1]) + +# Molecular species and their properties +# Species: S=substrate, E=enzyme, ES=complex, P=product +# Type `help(smoldyn.Species)` in Python console to see all parameters. +S = s.addSpecies("S", difc=3, color=dict(all="green"), display_size=dict(all=0.02)) +E = s.addSpecies("E", color=dict(all="darkred"), display_size=dict(all=0.03)) +P = s.addSpecies("P", difc=3, color=dict(all="darkblue"), display_size=dict(all=0.02)) +ES = s.addSpecies("ES", color=dict(all="orange"), display_size=dict(all=0.03)) + +# Surfaces in and their properties. Each surface requires at least one panel. +# Add action to `both` faces for surface. You can also use `front` or `back` +# as well. Here, `all` molecules reflect at both surface faces. +sph1 = smoldyn.Sphere(center=(0, 0), radius=1, slices=50) +membrane = s.addSurface("membrane", panels=[sph1]) +membrane.setAction('both', [S, E, P, ES], "reflect") +membrane.setStyle('both', color="black", thickness=1) + +# Define a compartment, which is region inside the 'membrane' surface. +inside = s.addCompartment(name="inside", surface=membrane, point=[0, 0]) + +# Chemical reactions. Here, E + S <-> ES -> P +r1 = s.addBidirectionalReaction( + "r1", subs=[(E,"front"), (S,"bsoln")], prds=[(ES,"front")], kf=K_FWD, kb=K_BACK) +r1.reverse.productPlacement("pgemmax", 0.2) + +r2 = s.addReaction( + "r2", subs=[(ES, "front")], prds=[(E, "front"), (P, "bsoln")], rate=K_PROD) + +# Place molecules for initial condition +inside.addMolecules(S, 500) +membrane.addMolecules((E, "front"), 100) + +# Output and other run-time commands +s.setOutputFile('templateout.txt', True) +s.addCommand("molcountheader templateout.txt", "B") +s.addCommand("molcount templateout.txt", "N", step=10) + +s.setGraphics( + "opengl_good", bg_color="white", frame_thickness=1, + text_display=["time", S, (E, "front"), (ES, "front"), P] ) +s = s.run(stop=10, dt=0.01) diff --git a/smoldyn-2.72-mac/examples/S1_intro/MMBexample.txt b/smoldyn-2.72-mac/examples/S1_intro/MMBexample.txt new file mode 100644 index 000000000..88d6dd4d2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S1_intro/MMBexample.txt @@ -0,0 +1,54 @@ +# Enzymatic reactions on a surface, by Steve Andrews, October 2009. +# This model is in the public domain. Units are microns and seconds. + +define K_FWD 0.001 +define K_BACK 1 +define K_PROD 1 + +dim 2 +boundaries x -1 1 +boundaries y -1 1 +time_start 0 +time_stop 10 +time_step 0.01 + +species S E ES P +difc S 3 +difc P 3 +color S(all) green +color E(all) darkred +color ES(all) orange +color P(all) darkblue +display_size all(all) 0.02 +display_size E(all) 0.03 +display_size ES(all) 0.03 + +graphics opengl_good +frame_thickness 0 + +start_surface membrane + action both all reflect + color both black + thickness 1 + panel sphere 0 0 1 50 +end_surface + +reaction fwd E(front) + S(bsoln) -> ES(front) K_FWD +reaction back ES(front) -> E(front) + S(bsoln) K_BACK +product_placement back pgemmax 0.2 +reaction prod ES(front) -> E(front) + P(bsoln) K_PROD + +start_compartment inside + surface membrane + point 0 0 +end_compartment + +compartment_mol 500 S inside +surface_mol 100 E(front) membrane all all + +text_display time S E(front) ES(front) P +output_files MMBexampleout.txt +cmd B molcountheader MMBexampleout.txt +cmd N 10 molcount MMBexampleout.txt + +end_file diff --git a/smoldyn-2.72-mac/examples/S1_intro/bounce1.txt b/smoldyn-2.72-mac/examples/S1_intro/bounce1.txt new file mode 100644 index 000000000..fa2145dce --- /dev/null +++ b/smoldyn-2.72-mac/examples/S1_intro/bounce1.txt @@ -0,0 +1,30 @@ +# Simple bouncing molecules in a 1-D system + +graphics opengl + +dim 1 + +boundaries x 0 100 r + +species red green + +color red red +color green green + +difc red 3 +difc green 1 + +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 100 +time_step 0.01 + +mol 5 red u +mol 2 green 50 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S1_intro/bounce2.txt b/smoldyn-2.72-mac/examples/S1_intro/bounce2.txt new file mode 100644 index 000000000..9a350686a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S1_intro/bounce2.txt @@ -0,0 +1,29 @@ +# Simple bouncing molecules in a 2-D system + +graphics opengl + +dim 2 + +boundaries x 0 100 r +boundaries y 0 100 r + +species red +species green + +difc red 3 +difc green 1 + +color red red +color green green + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 20 red u u +mol 8 green 80 40 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S1_intro/bounce3.txt b/smoldyn-2.72-mac/examples/S1_intro/bounce3.txt new file mode 100644 index 000000000..a1c57328e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S1_intro/bounce3.txt @@ -0,0 +1,29 @@ +# Simple bouncing molecules in a 3-D system + +graphics opengl + +dim 3 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red green + +difc red 3 +difc green 1 + +color red red +color green green + +time_start 0 +time_stop 100 +time_step 0.01 + +mol 100 red 20 30 20 +mol 30 green u u u + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/cmdlinedefine.txt b/smoldyn-2.72-mac/examples/S2_config/cmdlinedefine.txt new file mode 100644 index 000000000..dd6699693 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/cmdlinedefine.txt @@ -0,0 +1,33 @@ +# Test of including definitions on the command line. +# To run this file with diffusion, add the text "--define RDIFC=5" to +# the smoldyn call on the command line. Other diffusion coefficients +# can be used as well, of course. + +define RDIFC 0 + +graphics opengl + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red green + +difc red RDIFC +difc green 1 + +color red red +color green green + +time_start 0 +time_stop 100 +time_step 0.01 + +mol 100 red 20 30 20 +mol 30 green u u u + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/config.txt b/smoldyn-2.72-mac/examples/S2_config/config.txt new file mode 100644 index 000000000..63bda294b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/config.txt @@ -0,0 +1,26 @@ +# Simple bouncing molecules in a 3-D system + +/* +This file illustrates comments and multiple source files. +The prior comment, started with a #, was single line, whereas +this one is multiline. +*/ + +graphics opengl + +dim 3 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +read_file configmolecs.txt # molecule information + +time_start 0 +time_stop 100 +time_step 0.01 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/configcolors.txt b/smoldyn-2.72-mac/examples/S2_config/configcolors.txt new file mode 100644 index 000000000..c810b829a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/configcolors.txt @@ -0,0 +1,10 @@ +# This file of Smoldyn statements is designed to be read by configmolecs.txt. +# It will not run on its own. + +color red red +color green green + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/configmolecs.txt b/smoldyn-2.72-mac/examples/S2_config/configmolecs.txt new file mode 100644 index 000000000..ddf1b540d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/configmolecs.txt @@ -0,0 +1,18 @@ +# This file of Smoldyn statements is designed to be read by config.txt. +# It will not run on its own. + +species red +species green + +difc red 3 +difc green 1 + +read_file configcolors.txt + +mol 100 red 20 30 20 +mol 30 green u u u + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/define.txt b/smoldyn-2.72-mac/examples/S2_config/define.txt new file mode 100644 index 000000000..319c2cc2a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/define.txt @@ -0,0 +1,27 @@ +# Simple bouncing molecules in a 3-D system + +/* +This file is identical to config.txt, except that define statements +are used to test both local and global defines. +*/ + +define_global ROOT define +define_global GREEN 0 1 0 + +graphics opengl + +dim 3 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +read_file ROOTmolecs.txt # molecule information + +define STEPINFO time_step 0.01 + +time_start 0 +time_stop 100 +STEPINFO + +end_file diff --git a/smoldyn-2.72-mac/examples/S2_config/definecolors.txt b/smoldyn-2.72-mac/examples/S2_config/definecolors.txt new file mode 100644 index 000000000..639f54986 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/definecolors.txt @@ -0,0 +1,10 @@ +# This file of Smoldyn statements is designed to be read by configmolecs.txt. +# It will not run on its own. + +color red 1 0 0 +color green GREEN + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/definemolecs.txt b/smoldyn-2.72-mac/examples/S2_config/definemolecs.txt new file mode 100644 index 000000000..c7b6a7828 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/definemolecs.txt @@ -0,0 +1,21 @@ +# This file of Smoldyn statements is designed to be read by config.txt. +# It will not run on its own. + +define 20+10 30 +define TWENTY 20 + +species red +species green + +difc red 3 +difc green 1 + +read_file ROOTcolors.txt + +mol 100 red TWENTY TWENTY+10 TWENTY +mol 30 green u u u + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/ifdefine.txt b/smoldyn-2.72-mac/examples/S2_config/ifdefine.txt new file mode 100644 index 000000000..0a42a1c75 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/ifdefine.txt @@ -0,0 +1,38 @@ +# Simple bouncing molecules in a 3-D system +# test of ifdefine statements + +define SHOWBLUE +#undefine SHOWBLUE + +graphics opengl + +dim 3 +species red green blue + +difc red 3 +difc green 1 +difc blue 2 + +color red red +color green green +color blue blue + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +ifdefine SHOWBLUE + mol 50 blue u 90-100 u +else + mol 30 green u u u +endif +mol 100 red 20 30 20 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/macformat.txt b/smoldyn-2.72-mac/examples/S2_config/macformat.txt new file mode 100644 index 000000000..07718fc1f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/macformat.txt @@ -0,0 +1,21 @@ +graphics opengl + +dim 3 + +time_start 0 +time_stop 100 +time_step 0.1 + +species a b + +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +difc all 1 + +mol 100 a u u u + +end_file + + diff --git a/smoldyn-2.72-mac/examples/S2_config/paramscan.py b/smoldyn-2.72-mac/examples/S2_config/paramscan.py new file mode 100644 index 000000000..d6eb0a8af --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/paramscan.py @@ -0,0 +1,12 @@ +# A python script for scanning a parameter +import os + +simnum = 0 +for rxnrate in [0.01, 0.02, 0.05, 0.1, 0.2, 0.5, 1]: + simnum += 1 + string = "smoldyn paramscan.txt --define RXNRATE=%f --define SIMNUM=%i -tqw" % ( + rxnrate, + simnum, + ) + print(string) + os.system(string) diff --git a/smoldyn-2.72-mac/examples/S2_config/paramscan.txt b/smoldyn-2.72-mac/examples/S2_config/paramscan.txt new file mode 100644 index 000000000..9ffffdc6c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/paramscan.txt @@ -0,0 +1,41 @@ +# File to illustrate parameter scans using Python scripts +# This file is intended to be run using paramscan.py + +ifundefine RXNRATE + define RXNRATE 0.1 + define SIMNUM 1 +endif + +graphics opengl + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red green + +difc red 3 +difc green 0 + +color red red +color green green + +time_start 0 +time_stop 10 +time_step 0.01 + +reaction rxn red -> green RXNRATE + +mol 100 red u u u + +output_files FILEROOT_SIMNUMout.txt stdout +cmd n 10 molcount FILEROOT_SIMNUMout.txt +cmd a echo stdout "result of run SIMNUM with rate RXNRATE: " +cmd a molcount stdout + + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S2_config/variables.txt b/smoldyn-2.72-mac/examples/S2_config/variables.txt new file mode 100644 index 000000000..28b87eb8b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S2_config/variables.txt @@ -0,0 +1,44 @@ +# File to illustrate variables and formulas + + +graphics opengl + +dim 3 + +variable min = 0 +variable max = 100 + +boundaries x min max r +boundaries y min max r +boundaries z min max r + +variable w = 8%3 +variable xx = 5^2-3 +variable yy = ((xx-2)/5)^(1/2) +variable zz = -2^(-3^2) +variable a = 1e5/2e3 +variable b = sin(5)+1 +variable c = pow(2,5) + +species red green + +difc red xx +difc green 2*yy + +color red red +color green green + +time_start 0 +time_stop 10 +time_step 0.01 + +reaction rxn red -> green 1/10 + +mol 101 red u u u + +cmd B evaluate stdout molcount(red) + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S3_space/bounds1.txt b/smoldyn-2.72-mac/examples/S3_space/bounds1.txt new file mode 100644 index 000000000..236d089b2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S3_space/bounds1.txt @@ -0,0 +1,28 @@ +# Demonstration of absorbing, periodic, and reflective boundaries + +graphics opengl + +dim 2 +low_wall x 0 a +high_wall x 100 r +boundaries y 0 100 p + +species red green + +difc red 3 +difc green 3 + +color red red +color green green + +time_start 0 +time_stop 200 +time_step 0.01 + +mol 300 red u u +mol 30 green 50 5 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S3_space/bounds2.txt b/smoldyn-2.72-mac/examples/S3_space/bounds2.txt new file mode 100644 index 000000000..4dc50dde7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S3_space/bounds2.txt @@ -0,0 +1,53 @@ +# Periodic boundaries with surfaces + +graphics opengl +graphic_iter 10 + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species A B C + +difc A 1 +difc B 1 +difc C 1 + +color A red +color B green +color C blue + +time_start 0 +time_stop 2000 +time_step 0.01 + +mol 200 A 10 50 +mol 200 B 90 50 + +start_surface ball +action both all reflect +color both 0 0.5 0 +thickness 1 +panel sphere 50 50 20 50 +end_surface + +start_surface sides +action front all jump +action back all reflect +color front 0.2 0 0 +color back 0 0 0.5 +thickness 1 +panel rect +0 0 0 100 r1 +panel rect -0 100 0 100 r2 +panel rect +1 0 0 100 r3 +panel rect -1 0 100 100 r4 +jump r1 front <-> r2 front +jump r3 front <-> r4 front +end_surface + +reaction revrxn C -> A + B 0.2 +product_placement revrxn x 0.2 +reaction fwdrxn A + B -> C 1 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/anisotropic/diffa.txt b/smoldyn-2.72-mac/examples/S4_molecules/anisotropic/diffa.txt new file mode 100644 index 000000000..68723169c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/anisotropic/diffa.txt @@ -0,0 +1,34 @@ +# Test of anisotropic diffusion rate + +graphics opengl +graphic_iter 10 + +dim 3 +boundaries x -100 100 t +boundaries y -100 100 t +boundaries z -100 100 t + +species red green +boxsize 200 + +difm red 1 0 0 0 0 0 0 0 2 +difm green 1 2 3 2 0 4 3 4 1 + +color red red +color green green + +time_start 0 +time_stop 100 +time_step 0.1 + +mol 1000 red 0 0 0 +mol 1000 green 0 0 0 + +output_files diffaoutr.txt diffaoutg.txt +cmd e molmoments red diffaoutr.txt +cmd e molmoments green diffaoutg.txt + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/anisotropic/diffa.xls b/smoldyn-2.72-mac/examples/S4_molecules/anisotropic/diffa.xls new file mode 100644 index 000000000..d0056bd67 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S4_molecules/anisotropic/diffa.xls differ diff --git a/smoldyn-2.72-mac/examples/S4_molecules/drift/drift.txt 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hemi -1 0 0 0.5 1 0 0 10 3 +# panel hemi 1 0 0 0.5 -1 0 0 10 3 + panel disk -LENGTH 0 0 0.5 1 0 0 10 + panel disk LENGTH 0 0 0.5 -1 0 0 10 +end_surface + +start_compartment inside + point 0 0 0 + surface cell +end_compartment + +compartment_mol NMOL red inside + + +output_files FILEROOTout.txt +cmd E molcountspace red x -LENGTH LENGTH 2 -2 2 -2 2 0 FILEROOTout.txt + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/isotropic/diffi.txt b/smoldyn-2.72-mac/examples/S4_molecules/isotropic/diffi.txt new file mode 100644 index 000000000..7235e859d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/isotropic/diffi.txt @@ -0,0 +1,36 @@ +# Test of isotropic diffusion rate + +graphics opengl +graphic_iter 10 + +dim 3 +boundaries x -100 100 t +boundaries y -100 100 t +boundaries z -100 100 t + +species red green blue +boxsize 200 + +difc red 100 +difc green 10 +difc blue 1 + +color red red +color green green +color blue blue + +time_start 0 +time_stop 100 +time_step 0.1 + +mol 1000 red 0 0 0 +mol 1000 green 0 0 0 +mol 1000 blue 0 0 0 + +output_files diffioutr.txt diffioutg.txt diffioutb.txt +cmd e molmoments red diffioutr.txt +cmd e molmoments green diffioutg.txt +cmd e molmoments blue diffioutb.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/isotropic/diffi.xls b/smoldyn-2.72-mac/examples/S4_molecules/isotropic/diffi.xls new file mode 100644 index 000000000..8f9fddfc5 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S4_molecules/isotropic/diffi.xls differ diff --git a/smoldyn-2.72-mac/examples/S4_molecules/molecule.txt b/smoldyn-2.72-mac/examples/S4_molecules/molecule.txt new file mode 100644 index 000000000..89c872fd9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/molecule.txt @@ -0,0 +1,44 @@ +# Demonstration of a few molecule statements +# This starts in pause mode; press space to unpause + +graphics opengl + +dim 3 + +boundaries x -50 50 r +boundaries y -50 50 r +boundaries z -50 50 r + +species red +species green +species blue +species yellow +species magenta +species cyan + +color red red +color green green +color blue blue +color yellow yellow +color magenta magenta +color cyan cyan + +difc all 3 + +time_start 0 +time_stop 10000 +time_step 0.01 + +mol 50 red 0 0 0 +mol 50 green -50--40 -50-0 -50-50 +mol 50 blue 30-40 50 u +mol 50 yellow u 10--10 u +mol 50 magenta 20-20 u 40 +mol 50 cyan 40 40 -40 + +# cmd b pause + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/mollist.txt b/smoldyn-2.72-mac/examples/S4_molecules/mollist.txt new file mode 100644 index 000000000..0b2da2970 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/mollist.txt @@ -0,0 +1,52 @@ +# Simple A+B <-> C equilibrium +# Output is text to stdout with numbers of A, B, and C molecules. +# This runs with either 1 or 3 molecule lists; comment and uncomment code below as required. +# I found runtime was 7.37 s with 3 lists and 10.47 s with 1 list. + +graphics none +graphic_iter 10 + +dim 3 + +boundaries x 0 100 p +boundaries y 0 100 p +boundaries z 0 100 p + +species A B C +boxsize 4 +accuracy 10 + +# For 1 list, use following code: +/* +molecule_lists onlylist +mol_list all onlylist +*/ +# For 3 lists, use following code: +molecule_lists Alist Blist Clist +mol_list A Alist +mol_list B Blist +mol_list C Clist + +difc A 1 +difc B 1 +difc C 1 + +color A red +color B green +color C blue + +time_start 0 +time_stop 100 +time_step 0.01 + +cmd i 0 100 10 molcount + +mol 1000 A u u u +mol 1000 B u u u + +reaction revrxn C -> A + B 0.1 +product_placement revrxn pgemmax 0.2 +reaction fwdrxn A + B -> C 100 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/speciesgroups/speciesgroups.txt b/smoldyn-2.72-mac/examples/S4_molecules/speciesgroups/speciesgroups.txt new file mode 100644 index 000000000..88febcb4f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/speciesgroups/speciesgroups.txt @@ -0,0 +1,56 @@ +# Test of species groups + +graphics opengl + +dim 3 + +boundaries x -50 50 r +boundaries y -50 50 r +boundaries z -50 50 r + +species red +species green +species blue +species yellow +species magenta +species cyan +species black + +color red red +color green green +color blue blue +color yellow yellow +color magenta magenta +color cyan cyan +color black black + +species_group rgb red green blue +species_group cmyk cyan magenta yellow black + +difc all 0 +difc cmyk 1 +difc rgb 2 + +display_size rgb 3 +display_size cmyk 2 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 50 red 0 0 0 +mol 50 green 10 0 0 +mol 10 cyan u u u +mol 10 magenta u u u +mol 10 yellow u u u +mol 10 black u u u + +reaction r1 red + green -> blue 10 +#reaction r2 cmyk -> red 10 # Smoldyn doesn't allow this + +text_display red rgb cmyk + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/surfacedrift/surfacedrift2.txt b/smoldyn-2.72-mac/examples/S4_molecules/surfacedrift/surfacedrift2.txt new file mode 100644 index 000000000..39df33d5b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/surfacedrift/surfacedrift2.txt @@ -0,0 +1,53 @@ +# Test of surface drift, in 2 dimensions + +graphics opengl + +dim 2 + +boundaries x 0 100 +boundaries y 0 100 + +species red green blue +boxsize 200 + +difc red(all) 0.1 + +color red(all) red +color green(all) green +color blue(all) blue + +display_size all(all) 4 + +time_start 0 +time_stop 10000 +time_step 0.1 + +start_surface surf1 +color front violet +color back green +polygon both edge +panel rect +0 20 20 60 r1 +panel tri 10 40 60 90 t1 +panel sph 45 50 20 50 s1 +panel cyl 80 20 70 80 5 c1 +panel hemi 70 80 5 10 -60 40 h1 +panel hemi 80 20 5 -10 60 50 h2 +neighbors r1 t1 +neighbors t1 r1 s1 +neighbors s1 t1 +neighbors c1 h1 h2 +neighbors h1 c1 +neighbors h2 c1 +end_surface + +surface_mol 100 red(up) all rect r1 +surface_mol 100 green(front) all cyl c1 + +surface_drift red(up) surf1 all 0.1 +surface_drift green(front) surf1 all -0.1 + +reaction rxn1 red(up) -> green(front) 0.001 +reaction rxn2 green(front) -> red(up) 0.001 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/surfacedrift/surfacedrift3.txt b/smoldyn-2.72-mac/examples/S4_molecules/surfacedrift/surfacedrift3.txt new file mode 100644 index 000000000..a9b4c94dc --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/surfacedrift/surfacedrift3.txt @@ -0,0 +1,55 @@ +# Test of surface drift, in 2 dimensions + +graphics opengl + +dim 3 + +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green blue + +#difc red(all) 0.1 + +color red(all) red +color green(all) green +color blue(all) blue + +display_size all(all) 4 + +time_start 0 +time_stop 10000 +time_step 0.1 + +start_surface surf1 +color front violet +color back green +polygon both edge +panel rect +0 20 20 20 60 60 r1 +panel tri 10 40 10 15 45 70 60 90 50 t1 +panel sph 45 50 50 20 10 20 s1 +panel cyl 80 20 30 70 80 60 5 10 10 c1 +panel hemi 70 80 60 5 10 -60 -30 10 10 h1 +panel hemi 80 20 30 5 -10 60 30 10 10 h2 +neighbors r1 t1 +neighbors t1 r1 s1 +#neighbors s1 t1 +#neighbors c1 h1 h2 +#neighbors h1 c1 +#neighbors h2 c1 +end_surface + +surface_mol 100 red(up) all all all +surface_mol 100 green(front) all all all + +surface_drift red(up) surf1 all 0.1 0.3 +surface_drift green(front) surf1 all -0.1 0 + +reaction rxn1 red(up) -> green(front) 0.001 +reaction rxn2 green(front) -> red(up) 0.001 + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S4_molecules/wildcards/wild.txt b/smoldyn-2.72-mac/examples/S4_molecules/wildcards/wild.txt new file mode 100644 index 000000000..882db108a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S4_molecules/wildcards/wild.txt @@ -0,0 +1,37 @@ +# Test of isotropic diffusion rate + +graphics opengl +graphic_iter 1 + +dim 3 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species a1 a2 a3 b1 b2 b3 a1b2 + +difc a? 10 +difc b* 1 +difc ??b* 20 + +color *1 red +color *2 green +color *3 blue + +time_start 0 +time_stop 100 +time_step 0.01 + +mol 100 a1 0 0 0 +mol 100 a2 0 100 0 +mol 100 a3 100 0 0 +mol 100 b1 0 0 100 +mol 100 b2 0 100 100 +mol 100 b3 100 0 100 +mol 100 a1b2 50 50 50 + +text_display time {a|b}? ?2 * + +end_file + diff --git a/smoldyn-2.72-mac/examples/S5_graphics/better.txt b/smoldyn-2.72-mac/examples/S5_graphics/better.txt new file mode 100644 index 000000000..8196e085e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S5_graphics/better.txt @@ -0,0 +1,74 @@ +# Simple bouncing molecules in a 3-D system + +graphics opengl_better + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red green + +light room ambient 0 0 0 +light 0 position 0 0 0 +light 0 diffuse 1 0.5 0.5 +light 0 ambient 0 0 0 +light 0 specular 1 1 1 + +frame_thickness 0 + +display_size red 1 +display_size green(all) 2 +color red 0.8 0 0 +color green(all) 0 0.8 0 + +difc red 3 +difc green 1 + +time_start 0 +time_stop 100 +time_step 0.1 + +mol 100 red 20 30 20 +mol 50 green u u u + + +start_surface sides +action both all reflect +polygon both edge +stipple 1 0F0F +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +end_surface + +start_surface box +action both all reflect +color both 0.5 0.5 1 +shininess both 20 +polygon both face +panel rect +0 40 40 40 20 20 +panel rect -0 60 40 40 20 20 +panel rect +1 40 40 40 20 20 +panel rect -1 40 60 40 20 20 +panel rect +2 40 40 40 20 20 +panel rect -2 40 40 60 20 20 +end_surface + +start_surface shapes +action both all transmit +color both 0.5 0.5 0.5 +shininess both 50 +polygon both face +panel sphere 70 70 20 10 20 20 +panel hemi 20 20 20 10 1 -1 -1 20 20 +panel cyl 30 70 20 30 50 25 -10 20 20 +panel disk 80 20 80 10 1 0 1 20 +end_surface + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S5_graphics/graphics1.txt b/smoldyn-2.72-mac/examples/S5_graphics/graphics1.txt new file mode 100644 index 000000000..c4bae18e6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S5_graphics/graphics1.txt @@ -0,0 +1,38 @@ +# Simple bouncing molecules in a 1-D system + +graphics opengl_good +graphic_delay 10 + +dim 1 + +boundaries x 0 100 r + +species red green +boxsize 10 + +frame_thickness 10 +frame_color 1 0.7 0 +grid_thickness 1 +grid_color 0 0 0 +background_color 0.5 0.5 1 + +tiff_name graphics1 + +display_size red 1 +display_size green(all) 1 + +color red red +color green(all) green + +difc red 3 +difc green 1 + +time_start 0 +time_stop 1000 +time_step 0.1 + +mol 5 red u +mol 2 green 50 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S5_graphics/graphics2.txt b/smoldyn-2.72-mac/examples/S5_graphics/graphics2.txt new file mode 100644 index 000000000..3f02c0dc9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S5_graphics/graphics2.txt @@ -0,0 +1,46 @@ +# Simple bouncing molecules in a 2-D system + +graphics opengl_good +graphic_iter 10 + +dim 2 +boundaries x 0 100 r +boundaries y 0 100 r + +species red green +boxsize 10 + +frame_thickness 3 +frame_color 0.8 0.9 0 +grid_thickness 1 +grid_color white +background_color black + +# To save a snapshot, uncomment following line and comment out movie lines +tiff_name graphics2 + +# To save a movie, comment out above tiff_name and uncomment following +/* +tiff_name moviefolder/movie +tiff_iter 100 +tiff_min 5 +tiff_max 15 +*/ + +display_size red 1 +display_size green(all) 2 +color red red +color green(all) green + +difc red 3 +difc green 1 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 20 red u u +mol 8 green 80 40 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S5_graphics/graphics3.txt b/smoldyn-2.72-mac/examples/S5_graphics/graphics3.txt new file mode 100644 index 000000000..6a90f0077 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S5_graphics/graphics3.txt @@ -0,0 +1,37 @@ +# Simple bouncing molecules in a 3-D system + +graphics opengl_good + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red green +boxsize 20 + +frame_thickness 3 +frame_color 0.6 0.6 0 +grid_thickness 1 +grid_color 0 0 0 +background_color 1 0.8 0.9 + +tiff_name graphics3 + +display_size red 1 +display_size green(all) 2 +color red darkred +color green(all) darkgreen + +difc red 3 +difc green 1 + +time_start 0 +time_stop 100 +time_step 0.1 + +mol 100 red 20 30 20 +mol 50 green u u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/addspecies.txt b/smoldyn-2.72-mac/examples/S6_commands/addspecies.txt new file mode 100644 index 000000000..54e471c43 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/addspecies.txt @@ -0,0 +1,31 @@ +# Simple bouncing molecules in a 2-D system + +graphics opengl + +dim 2 +boundaries x 0 100 r +boundaries y 0 100 r + +species red + +difc red 3 + +color red red + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 100 red u u + +cmd @ 10 set species green +cmd @ 10 set color green 0 1 0 +cmd @ 10 set mol 100 green u u +cmd @ 20 set difc green 5 +cmd @ 50 set reaction rxn red + green -> 0 10 + + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S6_commands/appendfile.txt b/smoldyn-2.72-mac/examples/S6_commands/appendfile.txt new file mode 100644 index 000000000..9e7342a16 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/appendfile.txt @@ -0,0 +1,34 @@ +# Test of append files + +graphics opengl + +dim 3 +boundaries x 0 100 p +boundaries y 0 100 p +boundaries z 0 100 p + +species A B C + +color A red +color B lime +color C blue + +difc all 1 + +time_start 0 +time_stop 200 +time_step 1 + +mol 1000 A u u u +mol 1000 B u u u + +output_files stdout +append_files appendfileout.txt +cmd N 10 molcount stdout +cmd N 10 molcount appendfileout.txt + +reaction fwd A + B -> C 20 +reaction back C -> A + B 0.05 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmddata.txt b/smoldyn-2.72-mac/examples/S6_commands/cmddata.txt new file mode 100644 index 000000000..88023d478 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmddata.txt @@ -0,0 +1,38 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test output data + +graphics opengl +graphic_iter 1 +accuracy 5 + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + + +species red blue +molperbox 4 + +time_start 0 +time_stop 10 +time_step 0.1 + +difc red 1 +difc blue 1 +color red red +color blue blue + +mol 400 red u u u +mol 1 blue 50 50 50 + +reaction rxn red -> 0 0.1 + +output_data mydata + +cmd e molcount mydata +cmd a printdata mydata stdout + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdequilmol.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdequilmol.txt new file mode 100644 index 000000000..1e8e8ee1d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdequilmol.txt @@ -0,0 +1,29 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate manipulation commands + +graphics opengl + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red green + +time_start 0 +time_stop 100 +time_step 0.1 + +difc all 1 +color red red +color green green +display_size all 2 + +mol 1000 red u u u + +cmd @ 50 equilmol red green 0.9 + +text_display time red green + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdfile.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdfile.txt new file mode 100644 index 000000000..27dd7545a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdfile.txt @@ -0,0 +1,38 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test output files + +graphics opengl +graphic_iter 1 +accuracy 5 + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red blue +molperbox 4 + +time_start 0 +time_stop 100 +time_step 0.1 + +output_root cmdfileoutput/ +output_files cmdfileout.txt +output_file_number cmdfileout.txt 1 + +cmd n 100 incrementfile cmdfileout.txt +cmd e molcount cmdfileout.txt + +difc red 1 +difc blue 1 +color red red +color blue blue + +mol 100 red u u u +mol 1 blue 50 50 50 + +reaction rxn red -> 0 0.1 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdifchange.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdifchange.txt new file mode 100644 index 000000000..642016f9b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdifchange.txt @@ -0,0 +1,31 @@ +# Simulation file +# This file is used to test and demonstrate the ifchange commands + +graphics opengl + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red blue + +time_start 0 +time_stop 500 +time_step 0.1 + +difc red 1 +difc blue 1 +color red red +color blue blue + +mol 100 red u u u +mol 100 blue u u u + +reaction rxn red + blue -> red + red 10 + +output_files stdout +cmd e ifchange red ! 0 echo stdout "red changed\n" + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdmanipulate.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdmanipulate.txt new file mode 100644 index 000000000..2d0179213 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdmanipulate.txt @@ -0,0 +1,73 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate manipulation commands + +graphics opengl_good +graphic_iter 1 +graphic_delay 10 +accuracy 5 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green blue black pink + +time_start 0 +time_stop 300 +time_step 0.1 + +output_files stdout + +cmd @ 10 pointsource red 100 30 50 50 +cmd @ 20 pointsource green 100 60 60 50 +cmd @ 30 volumesource blue 100 10 100 10 100 20 20 +cmd @ 40 killmol red +cmd @ 50 pointsource black 1 50 50 50 +cmd @ 60 killmolprob green 0.7 +cmd @ 70 equilmol blue red 0.9 +cmd @ 80 replacexyzmol pink 50 50 50 +cmd @ 90 replacevolmol red black 0.9 0 100 50 100 0 100 +cmd i 100 110 0.1 modulatemol black red 1 0 +cmd @ 120 react1 red rxn +cmd @ 130 react1 black rxn +cmd @ 140 killmol all +cmd @ 150 volumesource red 200 0 100 0 100 0 100 +cmd @ 160 fixmolcount red 250 +cmd @ 170 fixmolcountonsurf blue(up) 50 sphere +cmd @ 180 fixmolcountonsurf blue(up) 20 sphere +cmd @ 190 settimestep 0.5 + +difc red 1 +difc green 1 +difc blue 1 +color red(all) 1 0 0 +color green 0 1 0 +color blue(all) 0 0 1 +color black 0 0 0 +color pink 1 0.5 0.5 +display_size all(all) 2 +display_size black 5 +display_size pink 5 + +start_surface walls +action both all reflect +polygon both none +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +end_surface + +start_surface sphere +action both all reflect +polygon both edge +panel sph 30 30 30 20 10 10 +end_surface + +reaction rxn red -> 0 0.02 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdmovesurfacemol.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdmovesurfacemol.txt new file mode 100644 index 000000000..58ef34ad9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdmovesurfacemol.txt @@ -0,0 +1,47 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate the movesurfacemol command + +graphics opengl_good +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red + +time_start 0 +time_stop 5000 +time_step 0.1 + + +difc red(all) 1 +color red(all) red +display_size all(all) 2 + +start_surface walls +action both all reflect +polygon both none +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +end_surface + +start_surface surf +action both all reflect +polygon both edge +panel sph 30 30 30 20 10 10 sph1 +panel sph 70 70 70 20 10 10 sph2 +end_surface + +surface_mol 20 red(front) surf sphere sph1 + +cmd E movesurfacemol red(front) 0.0002 surf:sph1 surf:sph2 +cmd E movesurfacemol all(all) 0.00001 surf walls up + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdobserve.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdobserve.txt new file mode 100644 index 000000000..984028527 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdobserve.txt @@ -0,0 +1,67 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate observation commands + +graphics opengl +graphic_iter 1 +graphic_delay 10 +accuracy 5 + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red blue +molperbox 4 + +time_start 0 +time_stop 200 +time_step 0.1 + +output_files stdout +#output_format csv +output_precision 6 + +cmd e warnescapee all stdout +cmd e ifmore red 95 echo stdout ">95 red molecules\n" +cmd @ 10 echo stdout "...simulation paused, press spacebar...\n" +cmd @ 10 pause +cmd @ 12 echo stdout "...molmoments...\n" +cmd i 12 18 0.1 molmoments blue stdout +cmd @ 20 echo stdout "...beeping...\n" +cmd @ 20 beep +cmd @ 20 beep +cmd @ 20 echo stdout "...keypress =...\n" +cmd i 20 30 0.1 keypress r +cmd @ 30 echo stdout "...molcountheader =...\n" +cmd @ 30 molcountheader stdout +cmd @ 30 echo stdout "...molcount =...\n" +cmd i 30 40 1 molcount stdout +cmd @ 45 echo stdout "...molcountinbox =...\n" +cmd i 45 55 1 molcountinbox 0 50 50 100 -20 30 +cmd @ 60 echo stdout "...listmols =...\n" +cmd @ 60 listmols stdout +cmd @ 61 echo stdout "...listmols2 =...\n" +cmd @ 61 listmols2 stdout +cmd @ 62 echo stdout "...listmols3 =...\n" +cmd @ 62 listmols3 red stdout +cmd @ 65 echo stdout "meansqrdisp...\n" +cmd i 65 75 1 meansqrdisp blue all stdout +cmd @ 75 echo stdout "current simulation and execution time: " +cmd @ 75 executiontime stdout +cmd n 100 ifless red 2 ifmore red 0 echo stdout "last red molecule\n" +cmd e ifno red stop +cmd a ifno red echo stdout "no red molecules; stopping.\n" + +difc red 1 +difc blue 1 +color red red +color blue blue + +mol 100 red u u u +mol 10 blue 50 50 50 + +reaction rxn red -> 0 0.04 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdprobability.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdprobability.txt new file mode 100644 index 000000000..3b7ba7bfd --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdprobability.txt @@ -0,0 +1,31 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate manipulation commands + +graphics opengl_good + +dim 2 +boundaries x 0 100 r +boundaries y 0 100 r + +species red blue + +time_start 0 +time_stop 150 +time_step 0.05 + +output_files stdout + + +difc red 1 +color red red +color blue blue +display_size all 1 + +mol 1000 red u u + +cmd i 0 100 10 molcount +cmd @ 50 killmolprob red (x+y)/200 +cmd @ 100 replacemol red blue (100-y)/100 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdsetreactionratemolcount.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdsetreactionratemolcount.txt new file mode 100644 index 000000000..47315730d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdsetreactionratemolcount.txt @@ -0,0 +1,73 @@ +# Simulation file for Smoldyn +# This file is used to test and demonstrate the setreactionratemolcount command + +graphics opengl + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species redL redR greenL greenR redport greenport + +text_display redL redR greenL greenR + +time_start 0 +time_stop 10000 +time_step 0.5 + +difc all 1 +color red* red +color green* green +display_size all 2 +color redport(all) red +color greenport(all) green +display_size *port 4 + +start_surface walls +action both all reflect +polygon both none +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +end_surface + +start_surface surf +action both all reflect +polygon both face +color both lightblue +panel rect +0 50 0 0 100 100 rect1 +end_surface + +surface_mol 20 redport(up) surf all all +surface_mol 20 greenport(up) surf all all + +mol 50 redL 0-50 u u +mol 50 redR 50-100 u u +mol 50 greenL 0-50 u u +mol 50 greenR 50-100 u u + +reaction redlr redL(bsoln) + redport(up) -> redR(fsoln) + redport(up) 20 +reaction redrl redR(fsoln) + redport(up) -> redL(bsoln) + redport(up) 20 +product_placement redlr pgemmax 0.1 +product_placement redrl pgemmax 0.1 +reaction greenlr greenL(bsoln) + greenport(up) -> greenR(fsoln) + greenport(up) 20 +reaction greenrl greenR(fsoln) + greenport(up) -> greenL(bsoln) + greenport(up) 20 +product_placement greenlr pgemmax 0.1 +product_placement greenrl pgemmax 0.1 + +# red will have positive feedback so they will all go to one side or the other +cmd N 10 setreactionratemolcount redlr 10 -1 redL 1 redR +cmd N 10 setreactionratemolcount redrl 10 1 redL -1 redR + +# green will have negative feedback so they will exhibit reduced variation +cmd N 10 setreactionratemolcount greenlr 10 1 greenL -1 greenR +cmd N 10 setreactionratemolcount greenrl 10 -1 greenL 1 greenR + +#cmd @ 1000 diagnostics reaction + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdstop.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdstop.txt new file mode 100644 index 000000000..95d1c39ac --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdstop.txt @@ -0,0 +1,36 @@ +# Simple bouncing molecules in a 2-D system + +graphics opengl +graphic_iter 10000000 + +quit_at_end yes + +dim 2 + +boundaries x 0 100 r +boundaries y 0 100 r + +species red +species green + +difc red 3 +difc green 1 + +color red red +color green green + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 20 red u u +mol 8 green 80 40 + +cmd @ 200 updategraphics +cmd @ 200 echo stdout "update\n" + + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdtime1.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdtime1.txt new file mode 100644 index 000000000..e517c49fa --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdtime1.txt @@ -0,0 +1,55 @@ +# Simulation file for Lotka-Voltera reaction +# This file is used to test and demonstrate continuous-time command timing + +graphics opengl +graphic_iter 5 +accuracy 5 + +dim 3 +low_wall x -100 p +high_wall x 100 p +low_wall y -100 p +high_wall y 100 p +low_wall z -10 p +high_wall z 10 p + +species R F +molperbox 1 +random_seed 0 + +time_start 0 +time_stop 10 +time_step 0.001 + +output_files stdout + +cmd b echo stdout "... before: b ...\n" +cmd b molcount +cmd @ 0.5 echo stdout "... at: @ 0.5 ...\n" +cmd @ 0.5 molcount +cmd @ 1 echo stdout "... interval: i 1 2 0.1 ...\n" +cmd i 1 2 0.1 molcount +cmd @ 3 echo stdout "... geometric: x 3 8 0.02 1.2 ...\n" +cmd x 3 8 0.02 1.2 molcount +cmd a echo stdout "... after: a ...\n" +cmd a molcount + +cmd e ifno R stop +cmd e ifno F stop + +difc R 100 +difc F 100 +color R 1 0 0 +color F 0 1 0 +display_size R 2 +display_size F 3 + +mol 1000 R u u u +mol 1000 F u u u + +reaction Rmultiply R -> R + R 10 +reaction Fdie F -> 0 10 +reaction Feat R + F -> F + F 8000 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/cmdtime2.txt b/smoldyn-2.72-mac/examples/S6_commands/cmdtime2.txt new file mode 100644 index 000000000..e01479ada --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/cmdtime2.txt @@ -0,0 +1,41 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate integer command timing + +graphics opengl +graphic_iter 1 +graphic_delay 10 +accuracy 5 + +dim 3 +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +species red blue +molperbox 4 + +time_start 0 +time_stop 10 +time_step 0.2 + +output_files stdout + +cmd B molcountheader +cmd A echo stdout "simulation finished\n" +cmd & 25 echo stdout "time step number 25\n" +cmd E molcount +cmd N 10 molpos blue +cmd I 4 30 7 echo stdout "test of I timing\n" + +difc red 1 +difc blue 1 +color red red +color blue blue + +mol 100 red u u u +mol 1 blue 50 50 50 + +reaction rxn red -> 0 0.1 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/expandsystem.txt b/smoldyn-2.72-mac/examples/S6_commands/expandsystem.txt new file mode 100644 index 000000000..20e610651 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/expandsystem.txt @@ -0,0 +1,69 @@ +# test of expandsystem command + + +graphics opengl + + +dim 3 +boundaries x -10 10 +boundaries y -10 10 +boundaries z -10 10 + +time_start 0 +time_stop 1000 +time_step 0.001 + + +species A B + +difc all(all) 1 + +color A(all) red +color B(all) blue + +start_surface membrane +action both all reflect +polygon both edge +panel cylinder -3 0 0 3 0 0 2 20 10 cyl0 +#panel hemi -3 0 0 2 1 0 0 20 5 end0 +#panel hemi 3 0 0 2 -1 0 0 20 5 end1 +panel disk -3 0 0 2 1 0 0 20 end0 +panel disk 3 0 0 2 -1 0 0 20 end1 +neighbors cyl0 end0 end1 +neighbors end0 cyl0 +neighbors end1 cyl0 +end_surface + +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +start_compartment outside +compartment equalnot cell +end_compartment + + +compartment_mol 50 A cell +surface_mol 50 B(up) membrane all end0 + +text_display time A B(up) + +#cmd @ 2 expandsystem -2 -2 -2 +#cmd @ 2 pause + +cmd i 5 15 0.1 expandsystem 1.01 1 1 +cmd i 5 15 0.1 killmolincmpt A(soln) outside + +cmd i 20 35 0.1 expandsystem 1 1.01 1.01 +cmd i 20 35 0.1 killmolincmpt A(soln) outside + +cmd i 40 55 0.1 expandsystem 0.99 1 1 +cmd i 40 55 0.1 killmolincmpt A(soln) outside + +cmd i 60 75 0.1 expandsystem 1 0.99 0.99 +cmd i 60 75 0.1 killmolincmpt A(soln) outside + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/fixmolcountrange.txt b/smoldyn-2.72-mac/examples/S6_commands/fixmolcountrange.txt new file mode 100644 index 000000000..5b6882748 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/fixmolcountrange.txt @@ -0,0 +1,56 @@ +# Test of some commands + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species A B C + +time_start 0 +time_stop 5000 +time_step 0.1 + +difc all(all) 1 + +color A(all) red +color B(all) green +color C(all) blue + +start_surface walls +action both all reflect +polygon both none +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface sphere +action both all reflect +polygon both edge +panel sph 30 30 20 20 +end_surface + +start_compartment inside +surface sphere +point 30 30 +end_compartment + +compartment_mol 100 A inside +surface_mol 100 B(up) sphere all all +mol 100 C u u + +reaction r1 A -> 0 0.01 +reaction r2 B(up) -> B(up) + A(bsoln) + C(soln) + B(up) 0.01 + +text_display time A B(all) C + +cmd N 10 fixmolcountrange A 50 200 +cmd N 10 fixmolcountrangeincmpt A 30 80 inside +cmd N 10 fixmolcountrangeonsurf B(up) 0 200 sphere +cmd N 10 fixmolcountrange C 0 400 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/longrangeforce.txt b/smoldyn-2.72-mac/examples/S6_commands/longrangeforce.txt new file mode 100644 index 000000000..d1233a8e3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/longrangeforce.txt @@ -0,0 +1,36 @@ +# Simulation file +# This file is used to test and demonstrate the longrangeforce command + +graphics opengl_good +random_seed 2 + +dim 2 +boundaries x 0 10 r +boundaries y 0 10 r + +species red green blue + +time_start 0 +time_stop 1000 +time_step 0.01 + +difc all 0.1 +color red red +color green green +color blue blue + +display_size all(all) 0.2 + +mol 10 red u u +mol 10 green u u +mol 10 blue u u + +reaction r1 red + green -> blue + blue 0.1 +reaction r2 blue + blue -> red + green 1 + +cmd E longrangeforce red green 0.1 0.1 1 5 -4*r^(-2) +cmd E longrangeforce blue blue 0.1 0.1 1 5 4*r^(-2) + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/longrangeforce2.txt b/smoldyn-2.72-mac/examples/S6_commands/longrangeforce2.txt new file mode 100644 index 000000000..ed19b2850 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/longrangeforce2.txt @@ -0,0 +1,36 @@ +# Simulation file +# This file is used to test and demonstrate the longrangeforce command + +graphics opengl_good +random_seed 2 + +dim 2 +boundaries x 0 10 r +boundaries y 0 10 r + +species red green blue + +time_start 0 +time_stop 1000 +time_step 0.01 + +difc all 0.01 +color red red +color green green +color blue blue + +display_size all(all) 0.2 + +mol 10 red u u +mol 10 green u u +mol 10 blue u u + +# reaction r1 red + green -> blue + blue 0.1 +# reaction r2 blue + blue -> red + green 1 + +cmd E longrangeforce red green 0.1 0.1 1 10 -2*r^(-2) +cmd E longrangeforce blue blue 0.1 0.1 1 10 2*r^(-2) + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/meansqrdisp2.txt b/smoldyn-2.72-mac/examples/S6_commands/meansqrdisp2.txt new file mode 100644 index 000000000..e8f17975c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/meansqrdisp2.txt @@ -0,0 +1,43 @@ +# This file just checks and illustrates the meansqrdisp2 command + +define MOLS 500 + +graphics opengl +random_seed 1 + +dim 2 +boundaries x 0 100 r +boundaries y 0 100 r + +species kinase phosphatase protein proteinp + +difc kinase 0 +difc phosphatase 0 +difc protein 10 +difc proteinp 10 + +color kinase red +color phosphatase orange +color protein darkblue +color proteinp lightblue + +display_size all 2 + +time_start 0 +time_stop 1000 +time_step 0.02 + +mol 1 kinase 20 50 +mol 1 phosphatase 70 50 +mol MOLS protein u u + +reaction rk kinase + protein -> kinase + proteinp 500 +reaction rp phosphatase + proteinp -> phosphatase + protein 500 + +output_files stdout +cmd e meansqrdisp2 proteinp 0 c r MOLS 4 stdout + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S6_commands/meansqrdisp3.txt b/smoldyn-2.72-mac/examples/S6_commands/meansqrdisp3.txt new file mode 100644 index 000000000..6aa0128ae --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/meansqrdisp3.txt @@ -0,0 +1,45 @@ +# This file just checks and illustrates the meansqrdisp3 command + +define MOLS 500 +graphics opengl_good + +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p + +species tracer crowder counter + +difc all 1 + +color tracer red +color crowder black +color counter lightgreen + +display_size all 2 +display_size counter 0 + +time_start 0 +time_stop 1000 +time_step 0.05 + +mol 20 tracer u u +mol 200 crowder u u + +reaction rxn1 tracer + crowder -> tracer + crowder +reaction rxn2 crowder + crowder -> crowder + crowder +reaction rxn3 tracer + tracer -> tracer + tracer +binding_radius rxn1 3 +product_placement rxn1 bounce 4 +binding_radius rxn2 3 +product_placement rxn2 bounce 4 +binding_radius rxn3 3 +product_placement rxn3 bounce 4 + +output_files stdout +cmd n 5 meansqrdisp3 tracer all i e MOLS 0.001 stdout pointsource counter 1 0 0 +cmd i 20 1000 1 ifmore counter 50 stop + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S6_commands/residencetime.txt b/smoldyn-2.72-mac/examples/S6_commands/residencetime.txt new file mode 100644 index 000000000..0cb104a98 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/residencetime.txt @@ -0,0 +1,31 @@ +# Simulation file +# This file is used to test and demonstrate the residencetime command + +graphics opengl + +dim 2 +boundaries x 0 100 r +boundaries y 0 100 r + +species red green blue + +time_start 0 +time_stop 50 +time_step 0.1 + +difc all 1 +color red red +color green green +color blue blue + +mol 100 red u u + +reaction rxn1 red -> green 0.2 +reaction rxn2 green -> blue 0.1 + +output_files stdout +cmd e residencetime green a e 1 50 500 stdout + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/translatemol1.txt b/smoldyn-2.72-mac/examples/S6_commands/translatemol1.txt new file mode 100644 index 000000000..d5e05c08c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/translatemol1.txt @@ -0,0 +1,35 @@ +# Simulation file +# This file is used to test and demonstrate the translatemol command + +define DT 0.002 + +graphics opengl_good +random_seed 1 + +dim 2 +boundaries x -10 10 p +boundaries y -10 10 p + +species red green blue + +time_start 0 +time_stop 1000 +time_step DT + +difc all 0.1 +color red red +color green green +color blue blue + +display_size all(all) 0.2 + +mol 100 red u u +mol 20 green u u +mol 20 blue u u + +cmd E translatemol red DT*y -DT*x +cmd E translatemol green DT 0 +cmd E translatemol blue DT*x 0 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S6_commands/translatemol2.txt b/smoldyn-2.72-mac/examples/S6_commands/translatemol2.txt new file mode 100644 index 000000000..c6957863b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S6_commands/translatemol2.txt @@ -0,0 +1,53 @@ +# Simulation file +# This file is used to test and demonstrate the translatemol command + +define DT 0.002 + +graphics opengl_good +#random_seed 2 + +dim 2 +boundaries x -10 10 +boundaries y -10 10 + +species red green blue + +time_start 0 +time_stop 1000 +time_step DT + +difc all 0.1 +color red red +color green green +color blue(all) blue + +display_size all(all) 0.2 + +start_surface bounds +action both all jump +panel rect +x -10 -10 20 rxlow +panel rect -x 10 -10 20 rxhigh +panel rect +y -10 -10 20 rylow +panel rect -y -10 10 20 ryhigh +jump rxlow f <-> rxhigh f +jump rylow f <-> ryhigh f +end_surface + +start_surface surf1 +color both maroon +action both red reflect +action both green transmit +polygon both edge +panel sph 5 0 2 20 +end_surface + +mol 100 red u u +mol 30 green u u +surface_mol 20 blue(up) surf1 all all + +cmd E translatemol red DT*y -DT*x +cmd E translatemol green DT -DT +cmd E translatemol blue(all) DT/5 0 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/ReflectToNewSpecies.txt b/smoldyn-2.72-mac/examples/S7_surfaces/ReflectToNewSpecies.txt new file mode 100644 index 000000000..9b0460bdf --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/ReflectToNewSpecies.txt @@ -0,0 +1,32 @@ +define TIMESTEP 1e-4 + +graphics opengl + +dim 2 +boundaries x -5 5 p +boundaries y -5 5 p +time_start 0 +time_stop 100 +time_step TIMESTEP + +species A B C +difc all 5 +display_size all 8 +color A red +color B green +color C blue + +start_surface srf + action both all reflect B + color both magenta + panel sphere 0 0 4 20 +end_surface + +reaction rxn A + B -> C 10 + +mol 20 A -2-2 -2-2 +mol 20 B -2-2 -2-2 + +end_file + + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/absorb1.txt b/smoldyn-2.72-mac/examples/S7_surfaces/absorb1.txt new file mode 100644 index 000000000..587a72af0 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/absorb1.txt @@ -0,0 +1,53 @@ +# File to test transmission boundaries with surfaces + +graphics opengl + +dim 1 +boundaries x 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 25 red 15 +mol 25 red 45 +mol 25 red 75 +mol 25 green 5 +mol 25 green 25 +mol 25 green 60 +mol 25 green 90 + + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 +panel rect -x 100 +end_surface + +start_surface surf +action both all absorb +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 +panel rect -x 20 +panel tri 40 +panel tri 50 +panel sph 75 5 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/absorb2.txt b/smoldyn-2.72-mac/examples/S7_surfaces/absorb2.txt new file mode 100644 index 000000000..3981ebad3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/absorb2.txt @@ -0,0 +1,64 @@ +# File to test absorbing boundaries with surfaces + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 20 red 20 20 +mol 20 red 50 20 +mol 20 red 80 20 +mol 20 red 35 50 +mol 20 red 75 65 +mol 40 green 65 35 +mol 40 green 30 70 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +action both all absorb +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 10 20 +panel rect -x 30 10 20 +panel rect +y 10 10 20 +panel rect -y 10 30 20 +panel tri 40 10 60 10 +panel tri 60 10 50 30 +panel tri 50 30 40 10 +panel sph 80 20 10 20 +panel cyl 20 50 50 50 10 +panel cyl 70 50 80 80 10 +panel hemi 20 50 10 1 0 20 +panel hemi 70 50 10 10 30 20 +panel disk 50 50 10 -1 0 +panel disk 80 80 10 -10 -30 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/absorb3.txt b/smoldyn-2.72-mac/examples/S7_surfaces/absorb3.txt new file mode 100644 index 000000000..6bcf63e0e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/absorb3.txt @@ -0,0 +1,72 @@ +# Test of absorption in 3 dimensions + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 3 +display_size green 3 + +time_start 0 +time_stop 200 +time_step 0.01 + +mol 100 red 50 50 50 +mol 100 red 70 20 77 +mol 100 red 20 20 20 +mol 100 red 30 75 30 +mol 100 red 20 40 70 +mol 200 green 80 50 50 + +start_surface walls +action both all reflect +color both 0 0 0 +polygon both edge +panel rect +x 0 0 0 100 100 +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +end_surface + +start_surface surf +action both all absorb +color both 0.6 0 0.6 0.5 +thickness 2 +polygon front face +polygon back edge +panel rect +x 40 40 40 20 20 +panel rect -x 60 40 40 20 20 +panel rect +y 40 40 40 20 20 +panel rect -y 40 60 40 20 20 +panel rect +z 40 40 40 20 20 +panel rect -z 40 40 60 20 20 +panel tri 60 15 70 80 15 70 70 15 86 # 1 2 3 +panel tri 60 15 70 70 15 86 70 31 77 # 1 3 4 +panel tri 70 15 86 80 15 70 70 31 77 # 3 2 4 +panel tri 80 15 70 60 15 70 70 31 77 # 2 1 4 +panel sph 20 20 20 8 20 20 +panel cyl 20 75 20 80 75 80 5 20 20 +panel cyl 20 30 70 20 50 70 4 20 20 +panel hemi 20 75 20 5 1 0 1 20 20 +panel hemi 80 75 80 5 -1 0 -1 20 20 +panel disk 20 30 70 4 0 -1 0 20 +panel disk 20 50 70 4 0 1 0 20 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/cellmesh.txt b/smoldyn-2.72-mac/examples/S7_surfaces/cellmesh.txt new file mode 100644 index 000000000..bca4e33fb --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/cellmesh.txt @@ -0,0 +1,52 @@ +# Simple bouncing molecules + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x 640 770 +boundaries y -1 15 +boundaries z 0 130 + +species red green +molperbox 2 +rand_seed 0 + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 2 +display_size green 2 +background_color 0 0 0 +frame_thickness 0 + +time_start 0 +time_stop 10000 +time_step 0.1 + +mol 2000 red 710 1 40 +mol 2000 green 730 1 100 + +start_surface back +action both all r +color both 0.8 0.8 0.8 0.2 +polygon front face +polygon back face +panel rect +y 640 0.1 0 130 130 +panel rect +z 640 0 1 130 20 +end_surface + +start_surface surface +action front all r +action back all r +color both 1 1 1 0.3 +polygon front edge +polygon back edge +thickness 0.5 +read_file cellmeshfile.txt +end_surface + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/cellmeshfile.txt b/smoldyn-2.72-mac/examples/S7_surfaces/cellmeshfile.txt new file mode 100644 index 000000000..7d9610191 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/cellmeshfile.txt @@ -0,0 +1,2679 @@ +# complicated surface given to me by Dylan Morris (Grant Jensen group) +# outside dimensions are x: 646 to 762, y: 0 to 12, z: 0 to 122 + +panel t 648.040000 0.000000 2.000000 648.040000 0.000000 0.000000 648.040000 2.000000 0.000000 +panel t 648.040000 0.000000 2.000000 648.040000 2.000000 0.000000 648.027000 2.013330 2.000000 +panel t 657.960000 2.000000 2.000000 657.960000 0.000000 0.000000 657.973000 0.000000 2.013330 +panel t 657.960000 2.000000 2.000000 656.000000 1.986670 0.026667 657.960000 0.000000 0.000000 +panel t 648.000000 4.000000 0.040000 646.040000 4.000000 2.000000 648.027000 2.013330 2.000000 +panel t 648.000000 4.000000 0.040000 648.027000 2.013330 2.000000 650.000000 3.986670 0.026667 +panel t 648.027000 2.013330 2.000000 648.040000 2.000000 0.000000 650.000000 3.986670 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+panel sphere 8.052216 6.764688 0.797305 17 +panel sphere 45.838258 11.063154 0.981462 19 +panel sphere 3.695829 47.246827 0.709822 16 +panel sphere 9.854955 1.373220 0.797221 17 +panel sphere 6.571629 49.222925 0.991947 19 +panel sphere 6.571629 -0.777075 0.991947 19 +panel sphere 39.086975 48.557557 0.733034 17 +panel sphere 2.285721 25.889709 0.720172 16 +panel sphere 18.287570 20.955896 0.816713 18 +panel sphere 23.478785 23.471468 1.022154 20 +panel sphere 3.256269 39.133650 1.177849 21 +panel sphere 37.264232 3.418059 0.824024 18 +panel sphere 47.739330 0.491271 0.990595 19 +panel sphere 47.739330 50.491271 0.990595 19 +panel sphere 1.299017 35.186153 0.790174 17 +panel sphere 48.279564 46.283088 1.006355 20 +panel sphere 8.460330 14.918344 1.317480 22 +panel sphere 34.855485 27.962757 1.978363 28 +panel sphere 10.301764 9.626625 0.838409 18 +panel sphere 25.015073 32.776648 0.990527 19 +panel sphere 15.348925 48.463424 0.987395 19 +panel sphere 37.277633 34.815735 0.719659 16 +end_surface + + +# double spheres, extra radius is 0.500000 +start_surface smolcrowd2 +action all(all) both reflect +color both green 0.4 +polygon both edge +max_panels sphere 181 +panel sphere 4.332058 27.420038 1.446260 24 +panel sphere 3.947394 10.937071 4.978701 44 +panel sphere 53.947394 10.937071 4.978701 44 +panel sphere 4.569043 34.112433 2.660358 32 +panel sphere 2.974154 19.338598 1.462922 24 +panel sphere 44.394682 32.047423 6.315231 50 +panel sphere -5.605318 32.047423 6.315231 50 +panel sphere 3.408914 49.490339 1.478853 24 +panel sphere 3.408914 -0.509661 1.478853 24 +panel sphere 19.388030 46.558066 1.947777 27 +panel sphere 14.853683 18.963121 1.345017 23 +panel sphere 27.996035 40.711715 2.083925 28 +panel sphere 16.706246 47.146316 1.297344 22 +panel sphere 16.189489 2.076339 2.010630 28 +panel sphere 19.169447 5.120210 2.288178 30 +panel sphere 44.850726 39.945586 1.569676 25 +panel sphere 24.163674 4.075796 1.651444 25 +panel sphere 11.854571 17.201223 1.346227 23 +panel sphere 12.437326 3.711121 2.283207 30 +panel sphere 40.122447 16.353426 1.740112 26 +panel sphere 22.922171 35.666948 1.560480 24 +panel sphere 18.364302 18.466862 1.510832 24 +panel sphere 4.136858 37.184740 1.322930 23 +panel sphere 35.480819 41.243014 1.577878 25 +panel sphere 20.647358 29.068926 2.598786 32 +panel sphere 6.555490 20.439814 2.399693 30 +panel sphere 13.423561 13.619968 1.412078 23 +panel sphere 33.256441 33.608824 1.264950 22 +panel sphere 9.634207 40.550274 3.622766 38 +panel sphere 17.624846 23.833346 1.956355 27 +panel sphere 21.808515 21.187275 1.531743 24 +panel sphere 39.478824 39.955099 1.823325 27 +panel sphere 22.731602 14.900400 1.861988 27 +panel sphere 44.834233 17.089458 1.805135 26 +panel sphere 1.707201 37.733475 1.229440 22 +panel sphere 49.907505 19.864999 2.309827 30 +panel sphere -0.092495 19.864999 2.309827 30 +panel sphere 1.919604 46.981817 1.281958 22 +panel sphere 25.598645 45.297675 2.739741 33 +panel sphere 8.793940 30.570009 1.277548 22 +panel sphere 19.896536 36.667812 2.020675 28 +panel sphere 22.022103 49.167727 1.401776 23 +panel sphere 22.022103 -0.832273 1.401776 23 +panel sphere 41.191657 13.264949 2.284854 30 +panel sphere 39.040484 23.888216 1.736156 26 +panel sphere 30.953763 27.099954 1.748795 26 +panel sphere 38.568180 7.432324 1.204693 21 +panel sphere 32.795176 43.515351 1.411039 23 +panel sphere 14.873888 37.281862 1.313051 22 +panel sphere 4.427210 3.975502 1.347741 23 +panel sphere 36.092260 11.299929 1.908860 27 +panel sphere 8.593389 47.981433 1.250291 22 +panel sphere 19.822689 39.939114 1.714153 26 +panel sphere 49.766688 39.900824 2.037435 28 +panel sphere -0.233312 39.900824 2.037435 28 +panel sphere 28.989970 16.057940 2.018148 28 +panel sphere 12.606916 37.344592 1.453642 24 +panel sphere 22.616442 41.629703 1.317046 22 +panel sphere 41.720766 42.407449 1.213215 22 +panel sphere 10.760486 11.544599 1.314029 22 +panel sphere 22.161924 9.793934 2.802272 33 +panel sphere 11.179325 22.133971 1.267813 22 +panel sphere 0.430368 23.796804 1.492381 24 +panel sphere 50.430368 23.796804 1.492381 24 +panel sphere 36.861594 31.431621 1.453560 24 +panel sphere 38.715905 26.936479 1.216317 22 +panel sphere 44.391606 5.315038 1.521032 24 +panel sphere 29.101117 12.908530 1.491238 24 +panel sphere 49.522182 3.219419 1.761954 26 +panel sphere -0.477818 3.219419 1.761954 26 +panel sphere 26.042888 30.070170 1.203105 21 +panel sphere 32.411812 23.587374 1.834771 27 +panel sphere 27.483138 25.781668 1.702446 26 +panel sphere 7.809395 5.038999 1.357569 23 +panel sphere 40.058612 45.840493 2.260034 30 +panel sphere 47.536510 26.182867 1.270616 22 +panel sphere 42.871632 3.907953 1.487182 24 +panel sphere 39.540802 10.009472 1.511579 24 +panel sphere 40.783234 3.216623 1.630891 25 +panel sphere 36.934080 1.735707 1.232966 22 +panel sphere 0.150835 47.027266 1.407951 23 +panel sphere 50.150835 47.027266 1.407951 23 +panel sphere 31.183512 9.738176 3.070515 35 +panel sphere 16.088004 12.167658 1.241821 22 +panel sphere 47.152666 42.155031 1.393047 23 +panel sphere 15.328003 42.251032 1.579439 25 +panel sphere 20.537205 42.930806 1.474952 24 +panel sphere 30.569329 4.965901 1.385830 23 +panel sphere 6.353360 2.874490 1.528964 24 +panel sphere 42.908931 8.304383 1.275570 22 +panel sphere 5.657808 44.641004 1.209014 21 +panel sphere 19.118381 1.925469 1.351893 23 +panel sphere 42.706883 38.871933 1.462064 24 +panel sphere 32.425402 2.634158 1.325328 23 +panel sphere 3.488580 22.875378 1.500676 24 +panel sphere 48.241065 15.871168 1.283539 22 +panel sphere 26.338114 22.885507 1.931181 27 +panel sphere 2.942870 5.650401 1.212878 22 +panel sphere 25.275856 26.881925 1.506826 24 +panel sphere 33.353691 48.799063 1.538907 24 +panel sphere 24.949492 35.864379 1.282496 22 +panel sphere 5.675661 40.642937 1.317247 22 +panel sphere 36.934321 14.823888 1.544100 24 +panel sphere 1.451343 28.618709 2.074072 28 +panel sphere 51.451343 28.618709 2.074072 28 +panel sphere 16.789732 31.186678 1.276964 22 +panel sphere 36.829752 5.247434 1.472961 24 +panel sphere 32.658791 14.560816 2.058262 28 +panel sphere 31.715376 41.969549 1.450499 24 +panel sphere 30.640892 47.933463 1.321034 22 +panel sphere 47.982425 11.567966 1.493334 24 +panel sphere 23.935115 37.823716 1.507942 24 +panel sphere 21.673255 38.448970 1.252684 22 +panel sphere 11.163599 48.832411 2.191631 29 +panel sphere 11.163599 -1.167589 2.191631 29 +panel sphere 33.868121 39.992480 1.260302 22 +panel sphere 42.750698 22.870057 2.031649 28 +panel sphere 4.575297 16.783536 1.613616 25 +panel sphere 21.866561 47.311464 1.332926 23 +panel sphere 11.610933 26.529661 1.468928 24 +panel sphere 27.764268 1.380418 3.378400 36 +panel sphere 27.764268 51.380418 3.378400 36 +panel sphere 21.372276 23.858964 1.301094 22 +panel sphere 21.796546 3.150940 1.216300 22 +panel sphere 45.418113 24.833276 1.476099 24 +panel sphere 9.445048 19.426746 1.224026 22 +panel sphere 21.036679 33.312752 1.445732 24 +panel sphere 12.481155 46.239964 1.553042 24 +panel sphere 25.413480 10.405239 1.331154 23 +panel sphere 39.640465 18.608590 1.361752 23 +panel sphere 12.634836 34.962124 1.316462 22 +panel sphere 24.598044 17.402746 1.291244 22 +panel sphere 38.758367 20.939455 1.407347 23 +panel sphere 17.625635 29.751433 1.339970 23 +panel sphere 29.808882 38.303186 1.317259 22 +panel sphere 8.617956 44.841905 1.511634 24 +panel sphere 36.448829 17.812572 1.739615 26 +panel sphere 17.080439 33.647780 1.228889 22 +panel sphere 5.957094 28.973690 1.251117 22 +panel sphere 13.993182 29.345238 1.943491 27 +panel sphere 26.183397 7.375301 2.185373 29 +panel sphere 34.348783 18.701565 1.350858 23 +panel sphere 26.368758 19.323236 1.709686 26 +panel sphere 27.018571 12.024675 1.303703 22 +panel sphere 27.290212 33.799975 1.958696 27 +panel sphere 29.755674 20.638391 1.450049 24 +panel sphere 13.422689 43.692155 1.269705 22 +panel sphere 44.876327 1.172064 1.680788 25 +panel sphere 44.876327 51.172064 1.680788 25 +panel sphere 7.135799 17.306073 1.742890 26 +panel sphere 30.613055 35.651585 1.333122 23 +panel sphere 13.582798 21.986467 1.247294 22 +panel sphere 8.867878 28.013944 1.974456 28 +panel sphere 38.141157 0.239140 1.261863 22 +panel sphere 38.141157 50.239140 1.261863 22 +panel sphere 41.693524 6.570251 1.738859 26 +panel sphere 30.234106 45.830630 1.572306 25 +panel sphere 3.385045 42.880818 1.839921 27 +panel sphere 35.074865 13.626123 1.264256 22 +panel sphere 8.052216 6.764688 1.297305 22 +panel sphere 45.838258 11.063154 1.481462 24 +panel sphere 3.695829 47.246827 1.209822 21 +panel sphere 9.854955 1.373220 1.297221 22 +panel sphere 6.571629 49.222925 1.491947 24 +panel sphere 6.571629 -0.777075 1.491947 24 +panel sphere 39.086975 48.557557 1.233034 22 +panel sphere 2.285721 25.889709 1.220172 22 +panel sphere 18.287570 20.955896 1.316713 22 +panel sphere 23.478785 23.471468 1.522154 24 +panel sphere 3.256269 39.133650 1.677849 25 +panel sphere 37.264232 3.418059 1.324024 23 +panel sphere 47.739330 0.491271 1.490595 24 +panel sphere 47.739330 50.491271 1.490595 24 +panel sphere 1.299017 35.186153 1.290174 22 +panel sphere 48.279564 46.283088 1.506355 24 +panel sphere 8.460330 14.918344 1.817480 26 +panel sphere 34.855485 27.962757 2.478363 31 +panel sphere 10.301764 9.626625 1.338409 23 +panel sphere 25.015073 32.776648 1.490527 24 +panel sphere 15.348925 48.463424 1.487395 24 +panel sphere 37.277633 34.815735 1.219659 22 +end_surface + +end_file diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/crowdingdemo/crowdingdemo.txt b/smoldyn-2.72-mac/examples/S7_surfaces/crowdingdemo/crowdingdemo.txt new file mode 100644 index 000000000..25722e66c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/crowdingdemo/crowdingdemo.txt @@ -0,0 +1,71 @@ +# Crowding demo, for making a nice movie. + + +# Model parameters +define SYSLENGTH 50 # system length +define KRATE 25 # reaction rate +define MOL 1000 + + +# Graphical output +graphics opengl_good # level of graphics quality (or none) + +# System space and time definitions +dim 2 # 2 system +boundaries 0 0 SYSLENGTH +boundaries 1 0 SYSLENGTH + +time_start 0 # simulation starting time +time_stop 10 # simulation stopping time +time_step 0.0002 # simulation time step + +boxsize 2 + +# Molecular species and their properties +species A B +difc A 10 +difc B 10 +color A red +color B green +display_size all(all) 0.5 + + +# Surfaces in the system and their properties +start_surface walls + action front all jump + action back all reflect + color both black + thickness 1 + polygon both edge + panel rect +0 0 0 SYSLENGTH rx1 + panel rect -0 SYSLENGTH 0 SYSLENGTH rx2 + panel rect +1 0 0 SYSLENGTH ry1 + panel rect -1 0 SYSLENGTH SYSLENGTH ry2 + jump rx1 front <-> rx2 front + jump ry1 front <-> ry2 front +end_surface + +read_file circles35.txt + +surface smolcrowd2 polygon both none +surface smolcrowd polygon front face +surface smolcrowd color both black + +# Chemical reactions +reaction fwd A + B -> 0 KRATE + +# Place molecules for initial condition +mol MOL A u u +mol MOL B u u + +# Output and other run-time commands +cmd B killmolinsphere all all +cmd B pause + +tiff_name movie/crowdingdemo +tiff_iter 20 +tiff_max 300 + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/diffuse2.txt b/smoldyn-2.72-mac/examples/S7_surfaces/diffuse2.txt new file mode 100644 index 000000000..38a939bbd --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/diffuse2.txt @@ -0,0 +1,65 @@ +# Test of diffusion on surfaces +# This requires Smoldyn version 2.01 to run + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +frame_thickness 0 + +species red + +difc red(all) 3 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.002 + +start_surface surf1 +color both 0 0 0 +panel rect +x 50 20 40 r1 +panel rect +y 30 60 40 r2 +panel tri 40 10 50 20 t1 +panel tri 45 10 50 20 t2 +panel tri 50 10 50 20 t3 +panel tri 55 10 50 20 t4 +panel tri 60 10 50 20 t5 +neighbors r1 r2 t1 t2 t3 t4 t5 +neighbors r2 r1 +# molecules do not diffuse from r2 to r1 because r2 does not have an endpoint at r1 +# but they do transfer correctly, using a surface collision +neighbors t1 r1 t2 t3 t4 t5 +neighbors t2 r1 t1 t3 t4 t5 +neighbors t3 r1 t1 t2 t4 t5 +neighbors t4 r1 t1 t2 t3 t5 +neighbors t5 r1 t1 t2 t3 t4 + +name surf2 +color both 0.5 0.5 0.5 +panel hemi 50 60 20 0 -1 30 h1 +panel disk 40.5 57 10 1 -3 d1 +panel sphere 70 50 10 20 s1 +panel cyl 10 30 25 62 5 c1 + +neighbors h1 surf1:r2 c1 +neighbors d1 surf1:r1 +neighbors c1 surf1:r2 h1 + +name surf1 +neighbors r2 surf2:h1 +neighbors r1 surf2:d1 +neighbors r2 surf2:s1 surf2:c1 + +end_surface + +surface_mol 20 red(up) surf1 rect r2 + +text_display red(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/diffuse3.txt b/smoldyn-2.72-mac/examples/S7_surfaces/diffuse3.txt new file mode 100644 index 000000000..b44a1f4a0 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/diffuse3.txt @@ -0,0 +1,54 @@ +# Test of diffusion on surfaces +# This requires Smoldyn version 2.01 to run + +graphics opengl +random_seed 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red + +difc red(all) 3 + +color red(all) 1 0 0 +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +frame_thickness 0 + +start_surface surf1 +color both 0.5 0.5 0.5 0.5 +panel rect +x 20 20 20 50 50 r1 +panel sphere 60 40 50 20 20 20 s1 +panel hemi 40 80 20 10 1 0 0 20 20 h1 +panel disk 50 80 20 10 -1 0 0 20 d1 + +name surf2 +color both 0.1 0.8 0.1 0.5 +panel tri 20 20 20 20 20 70 50 30 50 t1 +panel cyl 40 80 20 50 80 20 10 20 20 c1 + +name surf1 +neighbors r1 surf2:t1 +neighbors s1 surf2:t1 +neighbors h1 surf2:c1 +neighbors d1 surf2:c1 + +name surf2 +neighbors t1 surf1:r1 surf1:s1 +neighbors c1 surf1:h1 surf1:d1 + +end_surface + +surface_mol 50 red(up) surf1 rect r1 +#surface_mol 100 red(up) surf1 sphere s1 +surface_mol 20 red(down) surf1 hemi h1 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/dumbbell.txt b/smoldyn-2.72-mac/examples/S7_surfaces/dumbbell.txt new file mode 100644 index 000000000..8bb2d1aff --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/dumbbell.txt @@ -0,0 +1,82 @@ +# Demonstration of jumping surfaces, used to create holes in spheres +# File was written by Alexandra Jilkine and modified by Steve Andrews + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x -20 20 +boundaries y -10 10 +boundaries z -10 10 + +species U + +difc U(back) 1 +difc U(soln) 100 +color U(back) red +color U(soln) green + +molecule_lists list1 list2 +mol_list U(soln) list1 +mol_list U(back) list2 + +display_size U(all) 5 + +time_start 0 +time_stop 100 +time_step 0.001 + +frame_thickness 0 + +start_surface dumbbell +action both U reflect +color both grey +polygon both edge +rate U bsoln back 1 # enable to see surface diffusion +rate U back bsoln 10 +panel cyl -5.1 0 0 5.1 0 0 1 30 30 c1 +panel sph -10 0 0 5 30 30 s1 +panel sph 10 0 0 5 30 30 s2 +neighbors c1 s1 +neighbors c1 s2 +end_surface + + +start_surface jumpsurface +action both all jump +color both blue +polygon both edge +panel disk -5.2 0 0 1 1 0 0 10 d1a +panel disk -4.9 0 0 1 1 0 0 10 d1b +panel disk 4.9 0 0 1 -1 0 0 10 d2a +panel disk 5.2 0 0 1 -1 0 0 10 d2b +jump d1a back <-> d1b front +jump d2a front <-> d2b back +end_surface + + +start_compartment left +surface dumbbell +point -10 0 0 +end_compartment + +start_compartment middle +surface dumbbell +point 0 0.5 0.5 +end_compartment + +start_compartment right +surface dumbbell +point 10 0 0 +end_compartment + + +compartment_mol 500 U(solution) left + +cmd b pause +# cmd N 200 listmolssurf all(all) all stdout + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/jump1.txt b/smoldyn-2.72-mac/examples/S7_surfaces/jump1.txt new file mode 100644 index 000000000..5ac166950 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/jump1.txt @@ -0,0 +1,56 @@ +# File to test jump boundaries with surfaces + +graphics opengl + +dim 1 +boundaries x 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 5 red 15 +mol 5 red 45 +mol 5 red 75 +mol 25 green 5 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +0 0 +panel rect -0 100 +end_surface + +start_surface surf +action both all jump +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 r0 +panel rect -x 20 r1 +panel tri 40 t0 +panel tri 50 t1 +panel sph 75 5 s0 +panel sph 75 7 s1 +jump r0 front <-> r1 front +jump r0 back <-> r1 back +jump t0 front <-> t1 back +jump t0 back <-> t1 front +jump s0 front <-> s1 back +jump s0 back <-> s1 front +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/jump2.txt b/smoldyn-2.72-mac/examples/S7_surfaces/jump2.txt new file mode 100644 index 000000000..81585dac8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/jump2.txt @@ -0,0 +1,90 @@ +# File to test jumping boundaries with surfaces + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 50 red 20 20 +mol 40 green 65 35 +mol 40 green 30 70 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +action both all reflect +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 10 20 +panel rect -x 30 10 20 +panel rect +y 10 10 20 +panel rect -y 10 30 20 +panel tri 40 10 60 10 +panel tri 60 10 50 30 +panel tri 50 30 40 10 +panel sph 80 20 10 20 +panel cyl 20 50 50 50 10 +panel cyl 70 50 80 80 10 +panel hemi 20 50 10 1 0 20 +panel hemi 70 50 10 10 30 20 +panel disk 50 50 10 -1 0 +panel disk 80 80 10 -10 -30 +end_surface + +start_surface +name jump +action front all jump +action back all reflect +color front 0 0.5 1 +color back 0 0 0 +thickness 2 +panel rect -x 28 15 10 +panel rect +x 48 11 10 +panel tri 53 22 55 18 +panel tri 71 22 73 18 +panel sph 85 20 3 20 +panel sph 20 50 5 20 +panel hemi 40 50 6 1 0 20 +panel hemi 70 50 -4 1 0 20 +panel disk 80 79 5 -1 -3 +panel disk 80 81 5 1 3 +panel cyl 30 65 30 75 -5 +panel cyl 30 65 30 75 10 +panel disk 30 65 10 0 1 +panel disk 30 75 10 0 -1 +jump rect0 f <-> rect1 f +jump tri0 f <-> tri1 f +jump sph0 f <-> sph1 f +jump hemi0 f <-> hemi1 f +jump disk0 f <-> disk1 f +jump cyl0 f <-> cyl1 f +jump disk2 f <-> disk3 f +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/jump3.txt b/smoldyn-2.72-mac/examples/S7_surfaces/jump3.txt new file mode 100644 index 000000000..0ea3f3989 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/jump3.txt @@ -0,0 +1,96 @@ +# Test of jump panels in 3 dimensions + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green + +difc red 3 +difc green 3 + +color red 1 0 0 +color green 0 1 0 +display_size red 3 +display_size green 3 + +time_start 0 +time_stop 1000 +time_step 0.03 + +mol 500 red 50 50 50 + +start_surface walls +action both all r +color both 0 0 0 +polygon both e +panel rect +x 0 0 0 100 100 +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +end_surface + +start_surface surf +action both all r +color both 0.6 0 0.6 0.5 +thickness 2 +polygon front e +polygon back e +panel rect +x 40 40 40 20 20 +panel rect -x 60 40 40 20 20 +panel rect +y 40 40 40 20 20 +panel rect -y 40 60 40 20 20 +panel rect +z 40 40 40 20 20 +panel rect -z 40 40 60 20 20 +panel tri 60 15 70 80 15 70 70 15 86 # 1 2 3 +panel tri 60 15 70 70 15 86 70 31 77 # 1 3 4 +panel tri 70 15 86 80 15 70 70 31 77 # 3 2 4 +panel tri 80 15 70 60 15 70 70 31 77 # 2 1 4 +panel s 20 20 20 12 20 20 +panel cyl 20 75 20 80 75 80 5 20 20 +panel cyl 20 30 70 20 50 70 4 20 20 +panel hemi 20 75 20 5 1 0 1 20 10 +panel hemi 80 75 80 5 -1 0 -1 20 10 +panel disk 20 30 70 4 0 -1 0 20 +panel disk 20 50 70 4 0 1 0 20 +end_surface + +start_surface jump +action both all j +color front 0 0.3 1 +color back 0 0 0 +polygon front f +polygon back e +thickness 2 +panel rect +x 41 47 47 5 5 +panel rect +x 68 16 73 5 5 +panel tri 69 17 82 69 25 77 75 17 74 +panel tri 16 17 23 16 25 18 22 17 15 +panel sph 26 20 20 3 10 10 +panel sph 20 75 20 1 10 10 +panel cyl 80 72 80 80 78 80 2 10 10 +panel cyl 20 30 70 20 36 70 2 10 10 +panel disk 20 49 70 3 0 -1 0 20 +panel disk 20 51 70 3 0 1 0 20 +jump rect0 front <-> rect1 front +jump rect0 back <-> rect1 back +jump tri0 front <-> tri1 front +jump tri0 back <-> tri1 back +jump sph0 front <-> sph1 front +jump sph0 back <-> sph1 back +jump cyl0 front <-> cyl1 front +jump cyl0 back <-> cyl1 back +jump disk0 front <-> disk1 front +jump disk0 back <-> disk1 back +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/lines.py b/smoldyn-2.72-mac/examples/S7_surfaces/lines.py new file mode 100644 index 000000000..b3828d227 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/lines.py @@ -0,0 +1,18 @@ +# Creates random lines +import os +import random + +number=input('Enter number of lines: ') +xlow=float(input('Enter x low: ')) +xhigh=float(input('Enter x high: ')) +ylow=float(input('Enter y low: ')) +yhigh=float(input('Enter y high: ')) + +print('start_surface lines') +for i in range(1,number): + x0=random.uniform(xlow,xhigh) + x1=random.uniform(xlow,xhigh) + y0=random.uniform(ylow,yhigh) + y1=random.uniform(ylow,yhigh) + print('panel tri %f %f %f %f' %(x0,y0,x1,y1)) +print('end_surface') diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/panelmove.txt b/smoldyn-2.72-mac/examples/S7_surfaces/panelmove.txt new file mode 100644 index 000000000..ea824ce35 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/panelmove.txt @@ -0,0 +1,61 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate the movesurfacemol command +# See modif Pascal Bochet at lines around 42 + +graphics opengl_good +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red + +time_start 0 +time_stop 5000 +time_step 0.1 + + +difc red(all) 1 +color red(all) 1 0 0 +display_size all(all) 2 + +start_surface walls +action both all reflect +polygon both none +panel rect +x 0 0 0 100 100 +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +end_surface + +start_surface surf +action both all reflect +polygon both edge +panel sph 30 30 30 20 10 10 sph1 +#panel sph 70 70 70 20 10 10 sph2 # original file (of course it works) +panel sph 70 70 70 20 10 10 sph1 # this fails, I understand it should + # move panel sph1 +end_surface + +surface_mol 20 red(front) surf sphere sph1 + +#cmd E movesurfacemol red(front) 0.0002 surf:sph1 surf:sph2 +#cmd E movesurfacemol all(all) 0.00001 surf walls up + +cmd @ 10 set surface surf panel sph 70 70 70 20 10 10 sph1 +cmd @ 20 set surface surf panel sph 65 70 70 20 10 10 sph1 +cmd @ 30 set surface surf panel sph 60 70 70 20 10 10 sph1 +cmd @ 40 set surface surf panel sph 55 70 70 20 10 10 sph1 +cmd @ 50 set surface surf panel sph 50 70 70 20 10 10 sph1 +cmd @ 60 set surface surf panel sph 45 70 70 20 10 10 sph1 +cmd @ 70 set surface surf panel sph 40 70 70 20 10 10 sph1 +cmd @ 80 set surface surf panel sph 35 70 70 20 10 10 sph1 +cmd @ 90 set surface surf panel sph 30 70 70 20 10 10 sph1 +cmd @ 100 set surface surf panel sph 25 70 70 20 10 10 sph1 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/rafts.txt b/smoldyn-2.72-mac/examples/S7_surfaces/rafts.txt new file mode 100644 index 000000000..d4bef508f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/rafts.txt @@ -0,0 +1,64 @@ +# File to test species changes at surfaces + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green + +difc red 5 # outside raft +difc green 1 # inside raft + +color red red +color green green +display_size red 3 +display_size green 3 + +time_start 0 +time_stop 200 +time_step 0.01 + +mol 200 red u u + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +rate red fsoln bsoln 5 green +rate green bsoln fsoln 5 red +# The transmission coefficient ratio equals the equilibrium concentration ratio. +# The eq. concentration ratio is independent of diffusion coefficients, which can +# be seen from the Boltzmann distribution and assuming equal energy inside and +# outside the rafts, which then implies that the transmission coefficient ratio +# is the same in both directions. +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel sph 80 20 10 50 +panel sph 30 50 20 50 +panel sph 70 70 15 50 +end_surface + +start_compartment raft +surface surf +point 80 20 +point 30 50 +point 70 70 +end_compartment + +cmd B killmolinsphere red surf + +output_files stdout +cmd B molcountheader stdout +cmd N 10000 molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/rafts3D.txt b/smoldyn-2.72-mac/examples/S7_surfaces/rafts3D.txt new file mode 100644 index 000000000..c83dc0221 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/rafts3D.txt @@ -0,0 +1,61 @@ +# File to test species changes at surfaces + +graphics opengl + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 20 + +species red green + +difc red(all) 5 # outside raft +difc green(all) 1 # inside raft + +color red(all) red +color green(all) green +display_size red(all) 3 +display_size green(all) 3 + +time_start 0 +time_stop 200 +time_step 0.01 + +start_surface walls +polygon both edge +action all(all) both reflect +color both green +panel rect +x 0 0 0 100 20 +panel rect -x 100 0 0 100 20 +panel rect +y 0 0 0 100 20 +panel rect -y 0 100 0 100 20 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 20 100 100 +end_surface + + +start_surface membrane +color both grey 0.5 +thickness 1 +panel rect +z -5 -5 10 110 110 rect0 +end_surface + + +start_surface raftedge +rate red(front) fsoln bsoln 5 green +rate green(front) bsoln fsoln 1 red +# The concentration ratio equals the transmission coefficient ratio, +# so the latter must depend on the diffusion coefficients (i.e. the +# transmission coefficients differ because of different diffusion +# coefficients, not to make this active transport; this model is for +# passive transport). +color both cyan 0.5 +polygon both face +thickness 1 +panel cyl 50 50 0 50 50 20 25 20 10 +end_surface + +surface_mol 200 red(front) membrane rect rect0 90 50 10 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/reflect1.txt b/smoldyn-2.72-mac/examples/S7_surfaces/reflect1.txt new file mode 100644 index 000000000..20f5e54fe --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/reflect1.txt @@ -0,0 +1,52 @@ +# File to test reflection boundaries with surfaces + +graphics opengl + +dim 1 +boundaries x 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 5 red 15 +mol 5 red 45 +mol 5 red 75 +mol 5 green 5 +mol 5 green 25 +mol 5 green 60 +mol 5 green 90 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 +panel rect -x 100 +end_surface + +start_surface surf +action both all reflect +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 +panel rect -x 20 +panel tri 40 +panel tri 50 +panel sph 75 5 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/reflect2.txt b/smoldyn-2.72-mac/examples/S7_surfaces/reflect2.txt new file mode 100644 index 000000000..fce8d9dcd --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/reflect2.txt @@ -0,0 +1,64 @@ +# File to test reflection boundaries with surfaces + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 20 red 20 20 +mol 20 red 50 20 +mol 20 red 80 20 +mol 20 red 35 50 +mol 20 red 75 65 +mol 40 green 65 35 +mol 40 green 30 70 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +action both all reflect +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 10 20 +panel rect -x 30 10 20 +panel rect +y 10 10 20 +panel rect -y 10 30 20 +panel tri 40 10 60 10 +panel tri 60 10 50 30 +panel tri 50 30 40 10 +panel sph 80 20 10 20 +panel cyl 20 50 50 50 10 +panel cyl 70 50 80 80 10 +panel hemi 20 50 10 1 0 20 +panel hemi 70 50 10 10 30 20 +panel disk 50 50 10 -1 0 +panel disk 80 80 10 -10 -30 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/reflect3.txt b/smoldyn-2.72-mac/examples/S7_surfaces/reflect3.txt new file mode 100644 index 000000000..80aad466e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/reflect3.txt @@ -0,0 +1,72 @@ +# Test of reflection in 3 dimensions + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 3 +display_size green 3 + +time_start 0 +time_stop 200 +time_step 0.01 + +mol 100 red 50 50 50 +mol 100 red 70 20 77 +mol 100 red 20 20 20 +mol 100 red 30 75 30 +mol 100 red 20 40 70 +mol 200 green 80 50 50 + +start_surface walls +action both all reflect +color both 0 0 0 +polygon both edge +panel rect +x 0 0 0 100 100 +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +end_surface + +start_surface surf +action all both reflect +color both purple 0.5 +thickness 2 +polygon front face +polygon back edge +panel rect +x 40 40 40 20 20 +panel rect -x 60 40 40 20 20 +panel rect +y 40 40 40 20 20 +panel rect -y 40 60 40 20 20 +panel rect +z 40 40 40 20 20 +panel rect -z 40 40 60 20 20 +panel tri 60 15 70 80 15 70 70 15 86 # 1 2 3 +panel tri 60 15 70 70 15 86 70 31 77 # 1 3 4 +panel tri 70 15 86 80 15 70 70 31 77 # 3 2 4 +panel tri 80 15 70 60 15 70 70 31 77 # 2 1 4 +panel sph 20 20 20 8 20 20 +panel cyl 20 75 20 80 75 80 5 20 20 +panel cyl 20 30 70 20 50 70 4 20 20 +panel hemi 20 75 20 5 1 0 1 20 20 +panel hemi 80 75 80 5 -1 0 -1 20 20 +panel disk 20 30 70 4 0 -1 0 20 +panel disk 20 50 70 4 0 1 0 20 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/signal.txt b/smoldyn-2.72-mac/examples/S7_surfaces/signal.txt new file mode 100644 index 000000000..6ce1e2cd2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/signal.txt @@ -0,0 +1,94 @@ +# Animated cartoon of signaling + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x -10 10 +boundaries y -10 10 +boundaries z -10 10 + +species Receptor ReceptorActive Pheromone Messenger MessengerActive DNA RNAActive GFPActive + +difc Receptor*(up) 1 +difc all(soln) 100 + +color Receptor(up) maroon +color ReceptorActive(up) fuchsia +color Pheromone black +color Messenger brown +color MessengerActive orange +color DNA blue +color RNAActive violet +color GFPActive green + +display_size all(all) 3 +display_size *Active(all) 7 + +time_start 0 +time_stop 100 +time_step 0.0001 + +frame_thickness 0 + +start_surface bounds +action both all transmit +polygon both none +panel sphere 0 0 0 10 20 20 +end_surface + +start_surface cell +action both all reflect +color both grey +polygon both edge +panel sph 0 0 0 5 30 30 +end_surface + +start_surface nucleus +action both DNA reflect +action both RNAActive transmit +action both GFPActive transmit +rate Messenger soln bsoln 10 +rate Messenger bsoln soln 10 +color both blue +polygon both edge +panel sphere 1 1 1 2 20 20 +end_surface + +reaction r1 Pheromone + Receptor(up) -> ReceptorActive(up) 100 +reaction r2 ReceptorActive(up) -> Receptor(up) 1 + +reaction r3 ReceptorActive(up) + Messenger(bsoln) -> ReceptorActive(up) + MessengerActive(bsoln) 100 +reaction r4 MessengerActive + DNA -> Messenger + DNA + RNAActive 1000 + +reaction r5 RNAActive -> 0 1 +reaction r6 RNAActive -> GFPActive 10 + + + + +start_compartment nucleus +surface nucleus +point 2 2 2 +end_compartment + +start_compartment cell +surface cell +point 0 0 0 +compartment andnot nucleus +end_compartment + +compartment_mol 1 DNA nucleus +compartment_mol 500 Messenger cell +surface_mol 500 Receptor(up) cell all all + +mol 100 Pheromone 9.5 0 0 + +cmd b pause + +text_display GFPActive + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/stick2.py b/smoldyn-2.72-mac/examples/S7_surfaces/stick2.py new file mode 100644 index 000000000..2b02003df --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/stick2.py @@ -0,0 +1,38 @@ +"""Python equivalent of stick2.txt + +For the txt file, green is chaned to black. green and red together is bad idea +for colorblindness (10% of population has it, me included!). +""" + +__author__ = "Dilawar Singh" +__email__ = "dilawars@ncbs.res.in" + +import smoldyn + +s = smoldyn.Simulation(low=[0, 0], high=[100, 100]) +red = s.addSpecies("red", color="red", difc=dict(all=3, front=0), display_size=5) +yellow = s.addSpecies("yellow", color="black", difc=dict(soln=3, back=1), display_size=5) +blue = s.addSpecies("blue", color="blue", difc=3, display_size=5) + +red.addToSolution(100) +yellow.addToSolution(50, pos=(50, 50)) +blue.addToSolution(50, pos=(20, 20)) + +# Construct a closed path in 2D. +p = s.addPath2D((0, 0), (100, 0), (100, 100), (0, 100), closed=True) +walls = s.addSurface("walls", panels=p.panels) +walls.setAction('both', [red, yellow, blue], "reflect") +walls.setStyle('both', color="black") + +sph = smoldyn.Sphere(center=(50, 50), radius=20, slices=20) +surf = s.addSurface("stick", panels=[sph]) +surf.setRate(red, "fsoln", "front", rate=1, revrate=0.1) +surf.setRate(yellow, "bsoln", "back", rate=1, revrate=0.1) +surf.setRate(blue, "fsoln", "bsoln", rate=1, revrate=0.1) +surf.setStyle('front', color=(1, 0.7, 0)) +surf.setStyle('back', color=(0.6, 0, 0.6)) +surf.addMolecules((red, "front"), 100) + +s.setGraphics("opengl") +s.addCommand("killmolinsphere red all", "b") +sim = s.run(1000, dt=0.01) diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/stick2.txt b/smoldyn-2.72-mac/examples/S7_surfaces/stick2.txt new file mode 100644 index 000000000..e5413a998 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/stick2.txt @@ -0,0 +1,58 @@ +# File to test molecule sticking, unsticking, and partial transmission + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green blue + +difc red 3 +difc red(front) 0 +difc green 3 +difc green(back) 1 +difc blue 3 + +color red(all) 1 0 0 +color green(all) 0 1 0 +color blue(all) 0 0 1 +display_size red(all) 5 +display_size green(all) 5 +display_size blue(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +cmd b killmolinsphere red all +#cmd b pause + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface stick +rate red fsoln front 1 +rate red front fsoln 0.1 +rate green bsoln back 1 +rate green back bsoln 0.1 +rate blue fsoln bsoln 1 # net pumping of blue inward +rate blue bsoln fsoln 0.1 +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 1 +panel sph 50 50 20 20 +end_surface + +mol 100 red u u +mol 50 green 50 50 +mol 50 blue 20 20 +surface_mol 100 red(front) stick all all + +end_file diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/stickrate/stickrate.txt b/smoldyn-2.72-mac/examples/S7_surfaces/stickrate/stickrate.txt new file mode 100644 index 000000000..6de65cfb0 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/stickrate/stickrate.txt @@ -0,0 +1,56 @@ +# File to test molecule sticking rate + +graphics opengl +graphic_iter 100 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species A B C + +difc all(solution) 1 + +color A(solution) red +color B(solution) green +color C(solution) blue +color A(front) 1 0.5 0.5 +color B(front) 0.5 1 0.5 +color C(front) 0.5 0.5 1 +display_size all 5 + +time_start 0 +time_stop 200 +time_step 0.05 + +start_surface walls +action both all reflect +color both 0 0 0 +polygon both edge +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +end_surface + +start_surface stick +rate A fsoln front 5 +rate B fsoln front 0.25 +rate C fsoln front 0.01 +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 1 +panel rect +x 0 0 0 100 100 +end_surface + +mol 10000 A u u u +mol 10000 B u u u +mol 10000 C u u u + +output_files stickrateout.txt +cmd n 2 molcountonsurf stick stickrateout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/stickrate/stickrate.xls b/smoldyn-2.72-mac/examples/S7_surfaces/stickrate/stickrate.xls new file mode 100644 index 000000000..d06e2425c Binary files /dev/null and b/smoldyn-2.72-mac/examples/S7_surfaces/stickrate/stickrate.xls differ diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surf1.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surf1.txt new file mode 100644 index 000000000..1df7e4851 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surf1.txt @@ -0,0 +1,52 @@ +# Simple bouncing molecules with surfaces + +graphics opengl + +dim 1 +boundaries x 0 100 + +species red green blue + +difc red 3 +difc green 2 +difc blue 3 + +color red red +color green green +color blue blue +display_size red 5 +display_size green 5 +display_size blue 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 10 red 50 +mol 2 red 75 +mol 10 green 90 +mol 10 blue 5 + + +start_surface walls +action both all jump +color both 0 0 0 +panel rect +x 0 +panel rect -x 100 +jump rect0 f <-> rect1 f +end_surface + +start_surface surf +action both red reflect +action both green absorb +action both blue transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 60 +panel tri 30 +panel sph 75 5 +end_surface + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surf2.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surf2.txt new file mode 100644 index 000000000..d0e52466a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surf2.txt @@ -0,0 +1,116 @@ +# Simple bouncing molecules with surfaces + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green blue + +difc red 3 +difc green 2 +difc blue 3 + +color red red +color green green +color blue blue + +time_start 0 +time_stop 1000 +time_step 0.01 + +frame_thickness 0 + +mol 100 red 40 80 +mol 10 red 12 12 +mol 10 red 25 25 +mol 100 green 30 50 +mol 100 blue 30 50 + +mol 50 red 70 40 +mol 50 green 62 25 +mol 50 blue 78 25 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +action both red reflect +action both green absorb +action both blue transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 10 30 +panel rect +y 10 10 30 +panel tri 20 20 30 37 +panel tri 30 37 40 20 +panel tri 40 20 20 20 +panel cyl 30 80 60 80 10 +panel hemi 30 80 10 1 0 20 +panel hemi 60 80 10 -1 0 20 +panel sph 10 10 8 15 +end_surface + +start_surface tunnel +action both all reflect +color both 0 0 0 +thickness 2 +panel cyl 10 60 30 60 4 +panel disk 20 60 4 1 0 +end_surface + +start_surface jump +action front all jump +action back all reflect +color front 0.6 0 0.5 +color back 0.2 0.6 0.3 +thickness 2 +panel disk 15 60 4 -1 0 +panel disk 25 60 4 1 0 +jump disk0 f <-> disk1 f +end_surface + +start_surface vennout +action both all reflect +color both 0 0 0 +panel sph 70 30 25 20 +end_surface + +start_surface vennred +action back all transmit +action front red reflect +action front green transmit +action front blue transmit +color both red +panel sph 70 40 -12 15 +end_surface + +start_surface venngreen +action back all transmit +action front red transmit +action front green reflect +action front blue transmit +color both green +panel sph 62 25 -12 15 +end_surface + +start_surface vennblue +action back all transmit +action front red transmit +action front green transmit +action front blue reflect +color both blue +panel sph 78 25 -12 15 +end_surface + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surf2react.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surf2react.txt new file mode 100644 index 000000000..38b20c769 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surf2react.txt @@ -0,0 +1,42 @@ +# Equilibrium reaction within a surface + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green blue + +difc red 3 +difc green 2 +difc blue 3 + +color red red +color green green +color blue blue + +time_start 0 +time_stop 1000 +time_step 0.01 + +frame_thickness 0 + +mol 100 red 30 50 +mol 100 green 70 50 + +reaction fwd red + green -> blue 50 +reaction rev blue -> red + green 1 + +start_surface surf +action both all reflect +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel sph 50 50 30 20 +end_surface + + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surf3.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surf3.txt new file mode 100644 index 000000000..c6fed768e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surf3.txt @@ -0,0 +1,96 @@ +# Simple bouncing molecules with surfaces + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green blue + +difc red 3 +difc green 1 +difc blue 1 + +color red red +color green green +color blue blue + +display_size red 3 +display_size green 3 +display_size blue 3 +background_color 0 0 0 +frame_thickness 0 + +time_start 0 +time_stop 200 +time_step 0.01 + +mol 100 red 50 50 50 +mol 100 red 70 20 77 +mol 100 red 20 20 20 +mol 100 red 30 75 30 +mol 100 red 20 40 70 +mol 100 red 80 30 30 +mol 200 green 80 50 50 +mol 200 blue 10 40 60 + +start_surface walls +action both all reflect +color both 1 1 1 +polygon both edge +panel rect +x 0 0 0 100 100 +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +end_surface + +start_surface surf +action both red reflect +action both green absorb +action both blue transmit +color both 0.6 0 0.6 0.5 +thickness 2 +polygon front face +polygon back edge +panel rect +x 40 40 40 20 20 +panel rect -x 60 40 40 20 20 +panel rect +y 40 40 40 20 20 +panel rect -y 40 60 40 20 20 +panel rect +z 40 40 40 20 20 +panel rect -z 40 40 60 20 20 +panel tri 60 15 70 80 15 70 70 15 86 # 1 2 3 +panel tri 60 15 70 70 15 86 70 31 77 # 1 3 4 +panel tri 70 15 86 80 15 70 70 31 77 # 3 2 4 +panel tri 80 15 70 60 15 70 70 31 77 # 2 1 4 +panel sph 20 20 20 8 20 20 +panel cyl 20 75 20 80 75 80 5 20 20 +panel cyl 20 30 70 20 50 70 4 20 20 +panel cyl 80 30 30 80 50 30 4 20 20 +panel hemi 20 75 20 5 1 0 1 20 20 +panel hemi 80 75 80 5 -1 0 -1 20 20 +panel hemi 80 30 30 4 0 1 0 20 20 +panel disk 20 30 70 4 0 -1 0 20 +panel disk 20 50 70 4 0 1 0 20 +panel disk 80 40 30 4 0 1 0 20 +panel disk 80 50 30 4 0 1 0 20 +end_surface + +start_surface jump +action front all jump +action back all transmit +color both 0.5 0.5 0.5 0.5 +thickness 2 +polygon front face +polygon back edge +panel disk 80 35 30 4 0 -1 0 20 +panel disk 80 45 30 4 0 1 0 20 +jump disk0 f <-> disk1 f +end_surface + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfaceboundjump.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfaceboundjump.txt new file mode 100644 index 000000000..9551b7005 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfaceboundjump.txt @@ -0,0 +1,76 @@ +# Test of jump panels in 3 dimensions + +# enable following define for front -> back and vice versa +define SWAP + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green + +difc all(all) 2 + +color red(all) red +color green(all) green +display_size all(all) 3 +display_size all(solution) 1 + +time_start 0 +time_stop 200 +time_step 0.05 + +start_surface walls +polygon both edge +panel rect +x 0 0 0 100 100 +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +#panel rect +0 60 0 0 100 100 +end_surface + +start_surface surf1 +color both 0.2 0.2 0.2 +polygon both face +rate red fsoln front 2 +rate green bsoln back 2 +panel rect +2 10 30 50 20 40 surf1panel +end_surface + +start_surface surf2 +color both 0.4 0.4 0.4 +polygon both face +action both all jump +panel rect +2 30 30 50 20 40 frompanel +panel rect +2 70 30 50 20 40 topanel +ifdefine SWAP + jump frompanel front -> topanel back + jump frompanel back -> topanel front +else + jump frompanel front -> topanel front + jump frompanel back -> topanel back +endif +end_surface + +surface surf1 neighbors surf1panel surf2:frompanel +surface surf2 neighbors frompanel surf1:surf1panel + +neighbor_dist 0.001 + +mol 100 red 0-50 u u +mol 100 green 0-50 u u + +output_files stdout +cmd A echo stdout "front:\n" +cmd A listmols3 all(front) stdout +cmd A echo stdout "back:\n" +cmd A listmols3 all(back) stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/branch.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/branch.txt new file mode 100644 index 000000000..c470449ec --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/branch.txt @@ -0,0 +1,87 @@ +# Quantitative test of diffusion on 3D surfaces +# units are nanometer and milliseconds + +define NMOL 1000 + +define V0B -450 -180 0 +define V0F -450 -180 100 +define V1B 150 60 0 +define V1F 150 60 100 +define V2B 450 180 0 +define V2F 450 180 100 +define V3B 450 -60 0 +define V3F 450 -60 100 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z 0 100 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 5 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 + +panel tri V0F V0B V1F t1 +panel tri V0B V1B V1F t2 +panel tri V1F V1B V2F t3 +panel tri V1B V2B V2F t4 +panel tri V1F V1B V3F t5 +panel tri V1B V3B V3F t6 + +neighbors t1 t2 t3 t5 +neighbors t2 t1 t3 t4 t5 t6 +neighbors t3 t1 t2 t4 t5 t6 +neighbors t4 t2 t3 t5 t6 +neighbors t5 t1 t2 t3 t4 t6 +neighbors t6 t2 t3 t4 t5 + +end_surface + + +surface_mol NMOL red(up) surf1 tri t2 0 0 50 +surface_mol NMOL green(up) surf1 tri t2 0 0 50 + +#output_files FILEROOTout.txt stdout +#output_format csv +cmd @ 1 set difc green(all) 0 + +#cmd A molcountspace red(all) x -450 450 90 -500 500 0 100 0 FILEROOTout.txt +#cmd A molcountspace green(all) x -450 450 90 -500 500 -1 101 0 FILEROOTout.txt + +cmd A molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2a.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2a.txt new file mode 100644 index 000000000..78bec6e78 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2a.txt @@ -0,0 +1,44 @@ +# Test of diffusion on surfaces +# This requires Smoldyn version 2.01 to run + +graphics opengl +random_seed 1 + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red + +difc red(all) 3 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +frame_thickness 0 + +start_surface surf1 +color both black +panel rect +x 50 20 30 r1 +panel rect +y 30 60 40 r2 +panel tri 20 10 30 10 t1 +panel tri 20 15 20 25 t2 +panel tri 25 15 35 25 t3 +panel sphere 70 20 10 20 +panel hemi 70 40 5 1 0 20 +panel hemi 75 40 5 -1 -1 20 +panel disk 75 60 5 1 0 +panel disk 85 60 5 -1 -1 + +end_surface + +surface_mol 40 red(up) surf1 all all + +text_display red(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2b.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2b.txt new file mode 100644 index 000000000..769511fdb --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2b.txt @@ -0,0 +1,53 @@ +# Test of diffusion on surfaces +# This requires Smoldyn version 2.01 to run + +graphics opengl +random_seed 2 + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red + +difc red(all) 3 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +frame_thickness 0 + +start_surface surf1 +color both black +panel rect +x 20 20 30 r1 +panel rect +y 20 20 30 r2 +panel tri 10 10 20 20 t1 +panel tri 10 10 20 10 t2 +panel tri 20 10 30 10 t3 +neighbors r1 r2 t1 +neighbors r2 r1 t1 +neighbors t1 r1 r2 t2 +neighbors t2 t1 t3 +neighbors t3 t2 + +panel cyl 20 60 30 60 5 c1 +panel hemi 20 60 5 1 0 20 h1 +panel hemi 30 60 5 -1 0 20 h2 +panel disk 30 60 5 1 0 d1 +neighbors c1 h1 h2 d1 +neighbors h1 c1 +neighbors h2 c1 d1 +neighbors d1 h2 c1 + +end_surface + +surface_mol 10 red(up) surf1 all all + +text_display red(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2c.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2c.txt new file mode 100644 index 000000000..7475426ac --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse2c.txt @@ -0,0 +1,55 @@ +# Test of diffusion on surfaces +# This requires Smoldyn version 2.01 to run + +graphics opengl +random_seed 1 + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +frame_thickness 0 + +species red + +difc red(all) 3 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +start_surface surf1 +color both black +neighbor_action hop + +panel rect +x 20 20 20 r1 +panel rect +y 20 30 30 r2 +panel tri 40 20 60 40 t1 +panel sphere 60 44 5 20 s1 +neighbors r1 r2 +neighbors r2 r1 t1 +neighbors t1 r2 s1 +neighbors s1 t1 + +panel cyl 20 60 30 60 5 c1 +panel hemi 20 60 5 1 0 20 h1 +panel hemi 30 60 5 -1 0 20 h2 +panel disk 25 60 5 1 0 d1 +panel disk 30 60 5 0 1 d2 +neighbors c1 h1 h2 d1 +neighbors h1 c1 +neighbors h2 c1 d2 +neighbors d1 h2 c1 d2 +neighbors d2 d1 h2 + +end_surface + +surface_mol 50 red(up) surf1 all all + +text_display red(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3a.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3a.txt new file mode 100644 index 000000000..e8910f4c2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3a.txt @@ -0,0 +1,42 @@ +# Test of diffusion on surfaces + +graphics opengl +random_seed 2 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red + +difc red(all) 3 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +frame_thickness 0 + +start_surface surf1 +color both black +polygon both edge +panel rect +x 20 20 20 10 10 r1 +panel rect +y 40 20 20 10 10 r2 +panel tri 20 40 20 30 40 20 20 50 20 t1 +panel sphere 50 50 50 10 10 10 s1 +panel hemi 50 75 50 10 1 0 0 10 5 +panel hemi 75 40 50 10 -1 -1 -1 10 5 +panel disk 75 60 20 10 0 0 1 10 + +end_surface + +surface_mol 50 red(up) surf1 all all + +text_display red(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3b.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3b.txt new file mode 100644 index 000000000..990bac745 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3b.txt @@ -0,0 +1,70 @@ +# Test of diffusion on surfaces + +graphics opengl +random_seed 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +frame_thickness 0 + +species red + +difc red(all) 3 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +start_surface surf1 +color both black +polygon both edge +panel rect +x 20 20 20 10 10 r1 +panel rect -x 30 20 20 10 10 r2 +panel rect +y 20 20 20 10 10 r3 +panel rect -y 20 30 20 10 10 r4 +panel rect +z 20 20 20 10 10 r5 +panel rect -z 20 20 30 10 10 r6 +neighbors r1 r3 r4 r5 r6 +neighbors r2 r3 r4 r5 r6 +neighbors r3 r1 r2 r5 r6 +neighbors r4 r1 r2 r5 r6 +neighbors r5 r1 r2 r3 r4 +neighbors r6 r1 r2 r3 r4 + +panel rect +z 40 20 50 10 10 r7 +panel tri 40 30 50 50 30 50 45 40 50 t1 +panel tri 40 30 50 50 30 50 45 35 55 t2 +panel tri 40 30 50 50 30 50 45 35 45 t3 +neighbors r7 t1 t2 t3 +neighbors t1 r7 t2 t3 +neighbors t2 r7 t1 t3 +neighbors t3 r7 t1 t2 + +panel cyl 20 60 70 30 60 70 5 10 5 c1 +panel hemi 20 60 70 5 1 0 0 10 5 h1 +panel hemi 30 60 70 -5 -1 0 0 10 5 h2 +neighbors c1 h1 h2 +neighbors h1 c1 +neighbors h2 c1 + +panel cyl 50 60 10 60 60 10 5 10 5 c2 +panel disk 50 60 10 5 1 0 0 10 d1 +panel disk 60 60 10 5 1 0 0 10 d2 +neighbors c2 d1 d2 +neighbors d1 c2 +neighbors d2 c2 + +end_surface + +surface_mol 20 red(up) surf1 all all + +text_display red(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3c.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3c.txt new file mode 100644 index 000000000..526509084 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/diffuse3c.txt @@ -0,0 +1,50 @@ +# Test of diffusion on surfaces + +graphics opengl +random_seed 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +frame_thickness 0 + +species red + +difc red(all) 3 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +start_surface surf1 +color both black +polygon both edge +neighbor_action hop + +panel rect +x 20 20 20 40 20 r1 +panel rect +y 20 30 20 20 20 r2 +panel tri 20 50 20 20 50 40 40 50 30 t1 +neighbors r1 r2 t1 +neighbors r2 r1 +neighbors t1 r1 + +panel cyl 20 80 50 60 80 50 10 10 5 c1 +panel hemi 25 80 50 10 1 0 0 10 5 h1 +panel disk 55 80 50 10 1 0 0 10 d1 +neighbors c1 h1 d1 +neighbors h1 c1 +neighbors d1 c1 + +end_surface + +surface_mol 50 red(up) surf1 all all + +text_display red(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/hemisphere.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/hemisphere.txt new file mode 100644 index 000000000..0eaad7485 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/hemisphere.txt @@ -0,0 +1,76 @@ +# Quantitative test of diffusion on 3D surfaces +# units are nanometer and milliseconds + +#define SEED 1 +define NMOL 2000 + +define VMOL 60 10 445 +#define VMOL 0 0 450 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +#random_seed SEED +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z -500 500 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 4 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 +panel hemisphere 0 0 0 450 0 0 -1 20 10 hemi1 +#panel cylinder 0 0 0 0 0 -1 450 20 1 cyl1 +panel hemisphere 0 0 0 450 0 0 1 20 10 hemi2 +neighbors hemi1 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+define V3B 450 200 0 +define V3F 450 200 100 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +random_seed SEED +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z 0 100 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 0 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 + +panel tri V0F V0B V1F t1 +panel tri V0B V1B V1F t2 +panel tri V1F V1B V2F t3 +panel tri V1B V2B V2F t4 +panel tri V2F V2B V3F t5 +panel tri V2B V3B V3F t6 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100 + +species red + +difc red(all) 10 + +color red(all) red +display_size red(all) 5 + +time_start 0 +time_stop 9.99 +time_step 10 + +frame_thickness 0 + +start_surface surf1 +color both black +#panel rect +y 0 50 100 r2 + +panel rect +y 0 50 30 r0 +panel rect +y 30 50 10 r1 +panel rect +y 40 50 20 r2 +panel rect +y 60 50 40 r3 +neighbors r0 r1 +neighbors r1 r0 r2 +neighbors r2 r1 r3 +neighbors r3 r2 +end_surface + +surface_mol 1000000 red(up) surf1 rect r2 50 50 + +text_display red(all) + +output_files simple2aout.txt +cmd A molcountspace red(all) x 0 100 200 0 100 0 simple2aout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/simple2b.nb b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/simple2b.nb new file mode 100644 index 000000000..a907255d0 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/simple2b.nb @@ -0,0 +1,865 @@ +(* Content-type: application/vnd.wolfram.mathematica *) + +(*** Wolfram Notebook File ***) +(* 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With dt = 10, profile +is a perfect Gaussian, because no allowance is made for diffusion between t1l and t1u, +which is the correct answer. For shorter time steps, this diffusion occurs and the +concentration on the sum of t1l and t1u increases. This is physically correct. 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surfaces + +define SEED 1 + +graphics opengl +random_seed SEED + +dim 3 +boundaries x -50 50 +boundaries y -50 50 +boundaries z -50 50 + +species red + +difc red(all) 6 + +color red(all) red +display_size red(all) 2 + +time_start 0 +time_stop 9.99 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both black +polygon both edge + +panel tri 0 0 0 50 0 0 50 50 0 t1 +panel tri 0 0 0 50 50 0 0 50 0 t2 +panel tri 0 0 0 0 50 0 -50 50 0 t3 +panel tri 0 0 0 -50 50 0 -50 0 0 t4 +panel tri 0 0 0 -50 0 0 -50 -50 0 t5 +panel tri 0 0 0 -50 -50 0 0 -50 0 t6 +panel tri 0 0 0 0 -50 0 50 -50 0 t7 +panel tri 0 0 0 50 -50 0 50 0 0 t8 + +neighbors t1 t2 t3 t4 t5 t6 t7 t8 +neighbors t2 t1 t3 t4 t5 t6 t7 t8 +neighbors t3 t1 t2 t4 t5 t6 t7 t8 +neighbors t4 t1 t2 t3 t5 t6 t7 t8 +neighbors t5 t1 t2 t3 t4 t6 t7 t8 +neighbors t6 t1 t2 t3 t4 t5 t7 t8 +neighbors t7 t1 t2 t3 t4 t5 t6 t8 +neighbors t8 t1 t2 t3 t4 t5 t6 t7 + +end_surface + +surface_mol 1000000 red(up) surf1 tri t1 2 1 0 + +text_display red(all) + +output_files FILEROOTout.txt +cmd A molcountspaceradial red(all) 2 1 0 50 100 0 FILEROOTout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/sphere.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/sphere.txt new file mode 100644 index 000000000..c07da76eb --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/sphere.txt @@ -0,0 +1,52 @@ +# Demonstration of diffusion on 3D surfaces +# units are nanometer and milliseconds + +define SEED 1 +define NMOL 200 + +define VMOL 0 500 0 # top of sphere + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +random_seed SEED +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z -500 500 + +boxsize 1000 + +species red + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s + +color red(all) red +display_size red(all) 10 + +time_start 0 +time_stop 1000 +time_step 0.1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 +panel sphere 0 0 0 500 30 30 sph1 +end_surface + +surface_mol NMOL red(up) surf1 sph sph1 VMOL + +cmd B pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/trisphere.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/trisphere.txt new file mode 100644 index 000000000..cb18c4e33 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacediffuse/trisphere.txt @@ -0,0 +1,65 @@ +# Quantitative test of diffusion on 3D surfaces +# units are nanometer and milliseconds + +define SEED 1 +define NMOL 2000 + +define VMOL 60 10 445 # point within triangle 1 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +random_seed SEED +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z -500 500 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 4 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 +read_file trispheretriangles.txt +end_surface + +surface_mol NMOL red(up) surf1 tri tri1 VMOL +surface_mol NMOL green(up) surf1 tri tri1 VMOL + +#output_files FILEROOTout.txt stdout +#output_format csv +cmd @ 1 set difc green(all) 0 + +#cmd A molcountspacepolarangle red(all) 0 0 0 VMOL 400 500 90 0 FILEROOTout.txt +#cmd A molcountspacepolarangle green(all) 0 0 0 VMOL 400 500 90 0 FILEROOTout.txt + +end_file + diff --git 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a/smoldyn-2.72-mac/examples/S7_surfaces/surfacereact.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfacereact.txt new file mode 100644 index 000000000..3e3639253 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfacereact.txt @@ -0,0 +1,48 @@ +# Smoldyn file for testing reactions at surfaces + +# Graphical output +graphics opengl + +# System space and time definitions +dim 2 +boundaries x -10 10 +boundaries y -10 10 +time_start 0 +time_stop 1000 +time_step 0.01 + +species red green blue + +molecule_lists redlist greenlist bluelist +mol_list red(all) redlist +mol_list green(all) greenlist +mol_list blue(all) bluelist + +color red(all) red +color green(all) green +color blue(all) blue +display_size all(all) 5 + +difc red 0 +difc green 0 +difc blue 1 + +start_surface bounds +action both all reflect +panel sphere 0 0 10 50 +end_surface + +start_surface surf +action both all reflect +panel rect +y -10 0 20 +end_surface + +reaction r1 blue(fsoln) + green(up) -> blue(bsoln) + green(up) 10 + +mol 1 red 0 5 +mol 10 blue 0 5 +surface_mol 10 green(up) surf all all + +cmd N 10 molcount + +end_file diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/surfrxn.txt b/smoldyn-2.72-mac/examples/S7_surfaces/surfrxn.txt new file mode 100644 index 000000000..0e7fde297 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/surfrxn.txt @@ -0,0 +1,58 @@ +# Surface-specific reaction + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green blue +random_seed 1 + +difc red(all) 3 +difc green(all) 2 +difc blue 1 + +color red(all) red +color green(all) green +color blue(all) blue + +time_start 0 +time_stop 1000 +time_step 0.01 + +frame_thickness 0 + +mol 100 red 40 50 + + +start_surface surf1 +action both green transmit +action both blue transmit +rate red fsoln up 1 +rate red bsoln up 1 +rate red up fsoln 0.02 +rate red up bsoln 0.02 +color front 0.5 0.5 0.5 +color back 0.5 0.5 0.5 +thickness 1 +panel sph 50 50 30 40 +end_surface + +start_surface surf2 +action both green reflect +action both blue reflect +rate red bsoln up 1 +rate red up bsoln 0.02 +color front 0 0 0 +color back 0 0 0 +thickness 1 +panel sph 50 50 50 40 +end_surface + +reaction surface=surf2 rb red(up) + red(up) -> blue(bsoln) 50 +reaction surface=surf1 g 0 -> green(front) 0.01 + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/transmit1.txt b/smoldyn-2.72-mac/examples/S7_surfaces/transmit1.txt new file mode 100644 index 000000000..d9fb7ab94 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/transmit1.txt @@ -0,0 +1,52 @@ +# File to test transmission boundaries with surfaces + +graphics opengl + +dim 1 +boundaries x 0 100 + +species red green + +difc red 3 +difc green 3 + +color red 1 0 0 +color green 0 1 0 +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 5 red 15 +mol 5 red 45 +mol 5 red 75 +mol 5 green 5 +mol 5 green 25 +mol 5 green 60 +mol 5 green 90 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 +panel rect -x 100 +end_surface + +start_surface surf +action both all transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 +panel rect -x 20 +panel tri 40 +panel tri 50 +panel sph 75 5 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/transmit2.txt b/smoldyn-2.72-mac/examples/S7_surfaces/transmit2.txt new file mode 100644 index 000000000..2fce13dc5 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/transmit2.txt @@ -0,0 +1,64 @@ +# File to test reflection boundaries with surfaces + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 5 +display_size green 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 20 red 20 20 +mol 20 red 50 20 +mol 20 red 80 20 +mol 20 red 35 50 +mol 20 red 75 65 +mol 40 green 65 35 +mol 40 green 30 70 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +action both all transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +x 10 10 20 +panel rect -x 30 10 20 +panel rect +y 10 10 20 +panel rect -y 10 30 20 +panel tri 40 10 60 10 +panel tri 60 10 50 30 +panel tri 50 30 40 10 +panel sph 80 20 10 20 +panel cyl 20 50 50 50 10 +panel cyl 70 50 80 80 10 +panel hemi 20 50 10 1 0 20 +panel hemi 70 50 10 10 30 20 +panel disk 50 50 10 -1 0 +panel disk 80 80 10 -10 -30 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/transmit3.txt b/smoldyn-2.72-mac/examples/S7_surfaces/transmit3.txt new file mode 100644 index 000000000..cf8e47115 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/transmit3.txt @@ -0,0 +1,72 @@ +# Test of transmission in 3 dimensions + +graphics opengl +graphic_iter 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green + +difc red 3 +difc green 3 + +color red red +color green green +display_size red 3 +display_size green 3 + +time_start 0 +time_stop 200 +time_step 0.01 + +mol 100 red 50 50 50 +mol 100 red 70 20 77 +mol 100 red 20 20 20 +mol 100 red 30 75 30 +mol 100 red 20 40 70 +mol 200 green 80 50 50 + +start_surface walls +action both all reflect +color both 0 0 0 +polygon both edge +panel rect +x 0 0 0 100 100 +panel rect -x 100 0 0 100 100 +panel rect +y 0 0 0 100 100 +panel rect -y 0 100 0 100 100 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 100 100 100 +end_surface + +start_surface surf +action both all transmit +color both 0.6 0 0.6 0.5 +thickness 2 +polygon front face +polygon back edge +panel rect +x 40 40 40 20 20 +panel rect -x 60 40 40 20 20 +panel rect +y 40 40 40 20 20 +panel rect -y 40 60 40 20 20 +panel rect +z 40 40 40 20 20 +panel rect -z 40 40 60 20 20 +panel tri 60 15 70 80 15 70 70 15 86 # 1 2 3 +panel tri 60 15 70 70 15 86 70 31 77 # 1 3 4 +panel tri 70 15 86 80 15 70 70 31 77 # 3 2 4 +panel tri 80 15 70 60 15 70 70 31 77 # 2 1 4 +panel sph 20 20 20 8 20 20 +panel cyl 20 75 20 80 75 80 5 20 20 +panel cyl 20 30 70 20 50 70 4 20 20 +panel hemi 20 75 20 5 1 0 1 20 20 +panel hemi 80 75 80 5 -1 0 -1 20 20 +panel disk 20 30 70 4 0 -1 0 20 +panel disk 20 50 70 4 0 1 0 20 +end_surface + +cmd b pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/unbounded_diffusion/emitter.xls b/smoldyn-2.72-mac/examples/S7_surfaces/unbounded_diffusion/emitter.xls new file mode 100644 index 000000000..74b2a37aa Binary files /dev/null and b/smoldyn-2.72-mac/examples/S7_surfaces/unbounded_diffusion/emitter.xls differ diff --git a/smoldyn-2.72-mac/examples/S7_surfaces/unbounded_diffusion/emitter1.txt b/smoldyn-2.72-mac/examples/S7_surfaces/unbounded_diffusion/emitter1.txt new file mode 100644 index 000000000..3c8d4d9d5 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S7_surfaces/unbounded_diffusion/emitter1.txt @@ -0,0 +1,43 @@ +# Simple bouncing molecules with surfaces +# units microns and seconds + +define OUTFILE FILEROOTout.txt + +graphics opengl +graphic_iter 1 + +dim 3 +species red +boxsize 1 + +difc red 3 + +color red 1 0 0 +display_size red 1 +frame_thickness 0 + +time_start 0 +time_stop 100 +time_step 0.1 + +boundaries 0 -10 10 +boundaries 1 -10 10 +boundaries 2 -10 10 + +start_surface bounds +unbounded_emitter front red 1 -4.5 0 0 +color both 0.5 0.5 0.5 +polygon both edge +read_file sphere.txt +end_surface + +output_files OUTFILE stdout + +cmd e pointsource red 500 -4.5 0 0 +cmd n 10 molcount stdout +cmd @ 0.29 molcountspace red 0 -10 10 20 -1 1 -1 1 1 OUTFILE +cmd @ 99.99 molcountspace red 0 -10 10 20 -1 1 -1 1 1 OUTFILE + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/2Dreact/2Dreact.txt b/smoldyn-2.72-mac/examples/S8_reactions/2Dreact/2Dreact.txt new file mode 100644 index 000000000..57580b82b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/2Dreact/2Dreact.txt @@ -0,0 +1,46 @@ +# test of reactions on an E. coli shaped surface + +graphics opengl + +dim 3 +names red green blue + +difc all(all) 0.1 +color red(all) red +color green(all) green +color blue(all) blue + + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries 0 -5 5 +boundaries 1 -5 5 +boundaries 2 -5 5 + +start_surface ecoli +polygon both edge +color both black + +#panel sphere 0 0 0 5 10 10 + +panel hemi -3 0 0 2 1 0 0 10 5 h1 +panel hemi 3 0 0 2 -1 0 0 10 5 h2 +panel cyl -3 0 0 3 0 0 2 10 5 c1 +neighbors h1 c1 +neighbors h2 c1 +neighbors c1 h1 h2 + +end_surface + +reaction rxn red(up) + green(up) -> blue(up) 0.1 + +surface_mol 1000 red(up) ecoli all all +surface_mol 1000 green(up) ecoli all all + +output_files 2Dreactout.txt +cmd i 0 100 0.1 molcount 2Dreactout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/2Dreact/2Dreact.xlsx b/smoldyn-2.72-mac/examples/S8_reactions/2Dreact/2Dreact.xlsx new file mode 100644 index 000000000..ee14c7471 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/2Dreact/2Dreact.xlsx differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/allostery/allostery.txt b/smoldyn-2.72-mac/examples/S8_reactions/allostery/allostery.txt new file mode 100644 index 000000000..5251ef887 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/allostery/allostery.txt @@ -0,0 +1,56 @@ +# Allostery test + +graphics opengl_good +graphic_iter 10 +graphic_delay 0 + +dim 2 + +boundaries 0 -10 10 +boundaries 1 0 30 + +time_start 0 +time_stop 10 +time_step 0.001 + +name red +name green +name blue + +difc all 0 + +display_size all 0.8 +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 + +reaction back green -> red 10 +reaction fwd red + blue -> green + blue 10 +confspread_radius fwd 5 + +mol 1 blue -2 5 +mol 1 blue -2 10 +mol 1 blue -2 15 +mol 1 blue -2 20 +mol 1 blue -2 25 +mol 1 red 0 5 +mol 1 red 0 10 +mol 1 red 0 15 +mol 1 red 0 20 +mol 1 red 0 25 +mol 1 green 2 5 +mol 1 green 2 10 +mol 1 green 2 15 +mol 1 green 2 20 +mol 1 green 2 25 +mol 1 blue 4 5 +mol 1 blue 4 10 +mol 1 blue 4 15 +mol 1 blue 4 20 +mol 1 blue 4 25 + +output_files allosteryout.txt +cmd i 0 1000 1 molcount allosteryout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/allostery/allostery.xls b/smoldyn-2.72-mac/examples/S8_reactions/allostery/allostery.xls new file mode 100644 index 000000000..fab099518 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/allostery/allostery.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/benchmark/benchmark.txt b/smoldyn-2.72-mac/examples/S8_reactions/benchmark/benchmark.txt new file mode 100644 index 000000000..e7371a260 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/benchmark/benchmark.txt @@ -0,0 +1,43 @@ +# Michaelis-Menten reaction +# units: micron and second + +graphics none + +dim 3 +names E S ES P +molperbox 3 +accuracy 10 + +difc E 10 +difc S 10 +difc ES 10 +difc P 10 + +time_start 0 +time_stop 10 +time_step 0.001 + +boundaries 0 0 4.4964 p +boundaries 1 0 4.4964 p +boundaries 2 0 4.4964 p + +molecule_lists Elist Slist ESlist Plist +mol_list E Elist +mol_list S Slist +mol_list ES ESlist +mol_list P Plist + +output_files benchmarkout.txt +cmd i 0 100 0.01 molcount benchmarkout.txt + +# 10 E/vol and 100 S/vol +mol 909 E u u u +mol 9091 S u u u + +reaction fwd E + S -> ES 0.01 +reaction back ES -> E + S 1 +reaction prod ES -> E + P 1 +product_placement back pgemmax 0.2 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireact.xls b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireact.xls new file mode 100644 index 000000000..4cddfc0fb Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireact.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireact2Dwrap.txt b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireact2Dwrap.txt new file mode 100644 index 000000000..16b8c5671 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireact2Dwrap.txt @@ -0,0 +1,33 @@ +# Bimolecular reactions + +graphics opengl_good + +dim 2 +species A B C + +color A red +color B green +color C blue + +display_size all 2 + +difc all 1 + +time_start 0 +time_stop 1000 +time_step 0.1 + +boundaries 0 0 100 p +boundaries 1 0 100 p + +mol 50 A u u +mol 50 B u u + +reaction fwd A + B -> C 50 +reaction rev C -> A + B 0.2 +product_placement rev pgem 0.1 + +text_display A B C + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactAA.txt b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactAA.txt new file mode 100644 index 000000000..859826636 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactAA.txt @@ -0,0 +1,33 @@ +# Bimolecular reactions, same reactant + +graphics none + +dim 3 +species As +species Am +species Af +species C + +difc all 1 + +time_start 0 +time_stop 100 +time_step 0.1 + +boundaries 0 0 100 p +boundaries 1 0 100 p +boundaries 2 0 100 p + +mol 2000 As u u u +mol 2000 Am u u u +mol 2000 Af u u u + +output_files bireactAAout.txt +cmd e molcount bireactAAout.txt + +reaction slow As + As -> C 1 +reaction med Am + Am -> C 10 +reaction fast Af + Af -> C 50 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactAB.txt b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactAB.txt new file mode 100644 index 000000000..c870592e2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactAB.txt @@ -0,0 +1,41 @@ +# Bimolecular reactions + +graphics none + +dim 3 +species As +species Bs +species Cs +species Am +species Bm +species Cm +species Af +species Bf +species Cf + +difc all 1 + +time_start 0 +time_stop 100 +time_step 0.1 + +boundaries 0 0 100 p +boundaries 1 0 100 p +boundaries 2 0 100 p + +mol 1000 As u u u +mol 1000 Bs u u u +mol 1000 Am u u u +mol 1000 Bm u u u +mol 1000 Af u u u +mol 1000 Bf u u u + +output_files bireactABout.txt +cmd e molcount bireactABout.txt + +reaction slow As + Bs -> Cs 1 +reaction med Am + Bm -> Cm 10 +reaction fast Af + Bf -> Cf 100 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactABB.txt b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactABB.txt new file mode 100644 index 000000000..bfbfdde16 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactABB.txt @@ -0,0 +1,36 @@ +/* +Bimolecular reactions, uses exact same parameters as Figure 7 of Andrews and Bray, 2004. Lengths are in nm, times in ns. +*/ + +graphics none + +dim 3 +species AH +species B + +random_seed 0 + +difc AH 1 +difc B 0 + +time_start -0.002 +time_stop 5 +time_step 0.002 + +boundaries 0 0 100 p +boundaries 1 0 100 p +boundaries 2 0 100 p + +mol 2468 AH u u u +mol 120468 B u u u + +output_files stdout + +cmd @ 0 setrandseed -1 +cmd n 250 molcount stdout + +reaction rxn AH + B -> 0 +binding_radius rxn 0.73 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactABB.xls b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactABB.xls new file mode 100644 index 000000000..1b03c5a7b Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactABB.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactLR.txt b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactLR.txt new file mode 100644 index 000000000..28c213dc2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bireact/bireactLR.txt @@ -0,0 +1,36 @@ +# Bimolecular reaction using lambda-rho algorithm + +graphics none + +dim 3 +species A +species B +species C + +difc all 1 + +time_start 0 +time_stop 100 +time_step 0.1 + +boundaries x 0 100 p +boundaries y 0 100 p +boundaries z 0 100 p + +mol 1000 A u u u +mol 1000 B u u u + +reaction rxn1 A + B -> C +binding_radius rxn1 0.76 +reaction_probability rxn1 0.5 + +#reaction rxn1 A + B <-> C 10 1 +#reaction_difflimit rxn1 0.1 + + + +#output_files bireactLRout.txt +#cmd e molcount bireactLRout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bistable/bistable.txt b/smoldyn-2.72-mac/examples/S8_reactions/bistable/bistable.txt new file mode 100644 index 000000000..c165b2d55 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bistable/bistable.txt @@ -0,0 +1,42 @@ +# Bistable reaction system + +graphics opengl + +dim 2 +species X A B A2 B2 + +difc all 1 +difc X 0 + +color A* red +color B* blue +color X green + +display_size all 3 +display_size *2 5 + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries x 0 10 p +boundaries y 0 10 p + +mol 1 X 5 5 + +reaction express X -> X + A + B 1 +reaction Adimer A + A <-> A2 1 1 +reaction Bdimer B + B <-> B2 1 1 + +reaction AxB A2 + B -> A2 1 +reaction BxA B2 + A -> B2 1 + +reaction Adegrade A -> 0 0.01 +reaction Bdegrade B -> 0 0.01 + +#output_files bistableout.txt +#cmd B molcountheader bistableout.txt +#cmd N 10 molcount bistableout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bistable/bistable.xlsx b/smoldyn-2.72-mac/examples/S8_reactions/bistable/bistable.xlsx new file mode 100644 index 000000000..c9ff0eb30 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/bistable/bistable.xlsx differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/billiards.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/billiards.txt new file mode 100644 index 000000000..d2b160029 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/billiards.txt @@ -0,0 +1,51 @@ +# Crowding test, low density + +graphics opengl_good +#random_seed 4 + +dim 2 + +boundaries 0 0 20 p +boundaries 1 0 20 p + +time_start 0 +time_stop 1000 +time_step 0.004 + +species red green + +difc all(all) 1 + +display_size all(all) 0.5 +color red(all) red +color green(all) green + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce +#product_placement rxn1 bounce -1 +#product_placement rxn1 bounce 1.2 +#product_placement rxn1 irrev + +reaction rxn2 red + green -> red + green +binding_radius rxn2 1 +product_placement rxn2 bounce +#product_placement rxn2 bounce -1 +#product_placement rxn2 bounce 1.2 +#product_placement rxn2 irrev + +reaction rxn3 green + green -> green + green +binding_radius rxn3 1 +product_placement rxn3 bounce +#product_placement rxn3 bounce -1 +#product_placement rxn3 bounce 1.2 +#product_placement rxn3 irrev + +mol 70 red u u +mol 10 green u u + +#output_files stdout +#cmd N 1000 listmols4 green stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/bounce.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/bounce.txt new file mode 100644 index 000000000..40bcb5323 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/bounce.txt @@ -0,0 +1,40 @@ +# Excluded volume test +# Note that green and red molecules never exchange positions + +graphics opengl_good +graphic_delay 2 + +dim 2 + +boundaries 0 0 20 +boundaries 1 0 20 + +time_start 0 +time_stop 1000 +time_step 0.01 + +species red +species green + +difc all(all) 1 + +display_size all(all) 0.5 +color red(all) 1 0 0 +color green(all) 0 1 0 + +reaction rxn1 red(up) + green(up) -> red(up) + green(up) +binding_radius rxn1 1 +#product_placement rxn1 bounce 1.1 +#product_placement rxn1 bounce -1 +product_placement rxn1 bounce + +start_surface line +panel tri 1 1 19 19 +end_surface + +surface_mol 3 red(up) line all all +surface_mol 3 green(up) line all all + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/cluster.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/cluster.txt new file mode 100644 index 000000000..b9e4e2938 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/cluster.txt @@ -0,0 +1,39 @@ +# Cluster test + +graphics opengl_good + +dim 2 + +boundaries x 0 40 r +boundaries y 0 40 r + +time_start 0 +time_stop 1000 +time_step 0.001 + +species red green + +difc red 1 +difc green 0 + +display_size all(all) 0.5 +color red(all) red +color green(all) green + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce -2 + +reaction rxn2 red + green -> green + green +binding_radius rxn2 1 +product_placement rxn2 bounce 1.1 + +reaction rxn3 green -> red 0.3 + +mol 200 red u u +mol 1 green 20 20 + +text_display time red green + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/cluster3D.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/cluster3D.txt new file mode 100644 index 000000000..a332d23ec --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/cluster3D.txt @@ -0,0 +1,42 @@ +# Cluster test + +define KOFF 0 + +graphics opengl_good + +dim 3 + +boundaries 0 0 40 r +boundaries 1 0 40 r +boundaries 2 0 40 r + +time_start 0 +time_stop 1000 +time_step 0.1 + +species red green + +difc red 1 +difc green 0 + +display_size all(all) 0.5 +color red(all) red +color green(all) green + +#reaction rxn1 red + red -> red + red +#binding_radius rxn1 1 +#product_placement rxn1 bounce -2 + +reaction rxn2 red + green -> green + green +binding_radius rxn2 1 +product_placement rxn2 bounce 1.1 + +#reaction rxn3 green -> red KOFF + +mol 500 red u u u +mol 1 green 20 20 20 + +text_display time red green + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding.txt new file mode 100644 index 000000000..68acf2aba --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding.txt @@ -0,0 +1,38 @@ +# Crowding test + +random_seed 1 + +graphics opengl_good +#tiff_name crowdimages/image +#tiff_iter 5 +#tiff_max 200 + +dim 2 + +boundaries 0 0 20 p +boundaries 1 0 20 p + +time_start 0 +time_stop 1000 +time_step 0.001 + +species red + +difc all(all) 1 + +display_size all(all) 0.5 +color red(all) red + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +#product_placement rxn1 bounce 1.1 +#product_placement rxn1 bounce -1 +product_placement rxn1 bounce -2 + +mol 300 red u u + +cmd B echo stdout "radial distribution function:\n" +cmd N 1000 radialdistribution red red 8 80 20 stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding2.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding2.txt new file mode 100644 index 000000000..85aafa4a2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding2.txt @@ -0,0 +1,43 @@ +# Crowding test + +graphics opengl_good +#tiff_name crowdimages/image +#tiff_iter 5 +#tiff_max 200 + +dim 2 + +boundaries x 0 20 r +boundaries y 0 20 r + +time_start 0 +time_stop 1000 +time_step 0.005 + +species red green + +difc red(all) 1 +difc green(all) 0.5 + +display_size red(all) 0.5 +color red(all) red +display_size green(all) 1 +color green(all) green + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce + +reaction rxn2 red + green -> red + green +binding_radius rxn2 1.5 +product_placement rxn2 bounce + +reaction rxn3 green + green -> green + green +binding_radius rxn3 2 +product_placement rxn3 bounce + +mol 250 red u u +mol 5 green u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding3.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding3.txt new file mode 100644 index 000000000..50a9a412f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding3.txt @@ -0,0 +1,56 @@ +# Crowding test + +graphics opengl_good +#tiff_name crowdimages/image +#tiff_iter 5 +#tiff_max 200 + +dim 2 + +boundaries x 0 20 r +boundaries y 0 20 r + +time_start 0 +time_stop 100 +time_step 0.005 + +species red green + +difc red(all) 1 +difc green(all) 0.5 + +display_size red(all) 0.5 +color red(all) red +display_size green(all) 1 +color green(all) green + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce + +reaction rxn2 red + green -> red + green +binding_radius rxn2 1.5 +product_placement rxn2 bounce +reaction_probability rxn2 0.99 + +reaction rxn2a red + green -> green + green +binding_radius rxn2a 1.5 +product_placement rxn2a bounce 2 +reaction_probability rxn2a 0.01 + +reaction rxn3 green + green -> green + green +binding_radius rxn3 2 +product_placement rxn3 bounce + +#mol 250 red u u +mol 5 green u u + +text_display time red green + +#output_files crowding3out.txt +cmd B gaussiansource red 250 10 5 10 5 +#cmd B pause +#cmd A molcountspace2d red z 0 20 20 0 20 20 0 crowding3out.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding4.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding4.txt new file mode 100644 index 000000000..9bd12c156 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/crowding4.txt @@ -0,0 +1,66 @@ +# Crowding test +# This tests excluded volume with reactions for surface-bound molecules + +graphics opengl_better + +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + + +dim 3 + +boundaries x 0 20 +boundaries y 0 20 +boundaries z 0 20 + +frame_thickness 0 + +time_start 0 +time_stop 100 +time_step 0.005 + +species red green + +difc red(all) 1 +difc green(all) 0.5 + +display_size red(all) 0.5 +color red(all) red +display_size green(all) 1 +color green(all) green + +reaction rxn1 red(up) + red(up) -> red(up) + red(up) +binding_radius rxn1 1 +product_placement rxn1 bounce + +reaction rxn2 red(up) + green(up) -> red(up) + green(up) +binding_radius rxn2 1.5 +product_placement rxn2 bounce +reaction_probability rxn2 0.99 + +reaction rxn2a red(up) + green(up) -> green(up) + green(up) +binding_radius rxn2a 1.5 +product_placement rxn2a bounce 2 +reaction_probability rxn2a 0.1 + +reaction rxn3 green(up) + green(up) -> green(up) + green(up) +binding_radius rxn3 2 +product_placement rxn3 bounce + +start_surface ball +polygon both face +color both darkgrey +panel sphere 10 10 10 10 20 20 +end_surface + +surface_mol 250 red(up) ball sphere all +surface_mol 5 green(up) ball sphere all + +text_display time red(up) green(up) + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/bounce/osmotic.txt b/smoldyn-2.72-mac/examples/S8_reactions/bounce/osmotic.txt new file mode 100644 index 000000000..7ba3e70cd --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/bounce/osmotic.txt @@ -0,0 +1,38 @@ +# A simulation that alternates reflection and diffusion steps, which +# may be useful for computing osmotic pressure. + +graphics opengl_good + +dim 2 + +boundaries 0 0 20 p +boundaries 1 0 20 p + +time_start 0 +time_stop 1000 +time_step 0.01 + +species red + +difc red 1 + +display_size red 0.5 +color red red + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce 1 + + +mol 200 red u u + +cmd I 1 1000 2 reaction_probability rxn1 1 +cmd I 1 1000 2 set difc red 0 + +cmd I 2 1000 2 reaction_probability rxn1 0 +cmd I 2 1000 2 set difc red 1 + +cmd E pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/conf_spread/confspread.txt b/smoldyn-2.72-mac/examples/S8_reactions/conf_spread/confspread.txt new file mode 100644 index 000000000..fc4ab839c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/conf_spread/confspread.txt @@ -0,0 +1,56 @@ +# Conformational spread test + +graphics opengl_good +graphic_iter 10 +graphic_delay 0 + +dim 2 + +boundaries x -8 10 +boundaries y 0 30 + +time_start 0 +time_stop 1000 +time_step 0.001 + +species red +species green +species blue + +difc all 0 + +display_size all 0.8 +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 + +reaction back green -> red 10 +reaction fwd red + blue -> green + blue 10 +confspread_radius fwd 5 + +mol 1 blue -2 5 +mol 1 blue -2 10 +mol 1 blue -2 15 +mol 1 blue -2 20 +mol 1 blue -2 25 +mol 1 red 0 5 +mol 1 red 0 10 +mol 1 red 0 15 +mol 1 red 0 20 +mol 1 red 0 25 +mol 1 green 2 5 +mol 1 green 2 10 +mol 1 green 2 15 +mol 1 green 2 20 +mol 1 green 2 25 +mol 1 blue 4 5 +mol 1 blue 4 10 +mol 1 blue 4 15 +mol 1 blue 4 20 +mol 1 blue 4 25 + +output_files confspreadout.txt +cmd i 0 1000 1 molcount confspreadout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/conf_spread/confspread.xls b/smoldyn-2.72-mac/examples/S8_reactions/conf_spread/confspread.xls new file mode 100644 index 000000000..fab099518 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/conf_spread/confspread.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/equil/equil.txt b/smoldyn-2.72-mac/examples/S8_reactions/equil/equil.txt new file mode 100644 index 000000000..635e029ac --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/equil/equil.txt @@ -0,0 +1,32 @@ +# Reversible bimolecular reaction + +graphics opengl + +dim 3 +species A B C + +color A 1 0 0 +color B 0 1 0 +color C 0 0 1 + +difc all 1 + +time_start 0 +time_stop 200 +time_step 1 + +boundaries 0 0 100 p +boundaries 1 0 100 p +boundaries 2 0 100 p + +mol 1000 A u u u +mol 1000 B u u u + +output_files equilout.txt +cmd e molcount equilout.txt + +reaction fwd A + B -> C 20 +reaction back C -> A + B 0.05 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/equil/equil.xls b/smoldyn-2.72-mac/examples/S8_reactions/equil/equil.xls new file mode 100644 index 000000000..a55890ef2 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/equil/equil.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/equil/unbindrad.txt b/smoldyn-2.72-mac/examples/S8_reactions/equil/unbindrad.txt new file mode 100644 index 000000000..207b89705 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/equil/unbindrad.txt @@ -0,0 +1,34 @@ +# Reversible bimolecular reaction +# tests equilibrium with different unbinding radii + +#graphics opengl + +dim 3 +species A B C + +color A 1 0 0 +color B 0 1 0 +color C 0 0 1 + +difc all 1 + +time_start 0 +time_stop 200 +time_step 0.1 + +boundaries 0 0 100 p +boundaries 1 0 100 p +boundaries 2 0 100 p + +mol 1000 A u u u +mol 1000 B u u u + +reaction fwd A + B -> C 50 +reaction back C -> A + B 0.05 +product_placement back pgem 0.1 + +output_files unbindradout.txt +cmd e molcount unbindradout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/equil/unbindrad.xls b/smoldyn-2.72-mac/examples/S8_reactions/equil/unbindrad.xls new file mode 100644 index 000000000..41abb544f Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/equil/unbindrad.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/intersurface/intersurface.txt b/smoldyn-2.72-mac/examples/S8_reactions/intersurface/intersurface.txt new file mode 100644 index 000000000..765c19f0c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/intersurface/intersurface.txt @@ -0,0 +1,54 @@ +# Bimolecular reactions between molecules on different surfaces + +graphics opengl_good + +dim 2 +species A B C + +difc all(all) 1 + +color A(all) red +color B(all) green +color C(all) blue +display_size all(all) 1 + +time_start 0 +time_stop 1000 +time_step 0.1 + +boundaries x 0 100 +boundaries y 0 100 + +start_surface walls +action both all reflect +panel rectangle +x 0 0 100 +panel rectangle -x 100 0 100 +panel rectangle +y 0 0 100 +panel rectangle -y 0 100 100 +end_surface + +start_surface left +action both all reflect +panel rectangle +x 49 30 20 r1 +panel triangle 49 50 29 70 t1 +neighbors r1 t1 +neighbors t1 r1 +end_surface + +start_surface right +action both all reflect +panel rectangle +x 50 30 20 r1 +panel triangle 50 30 70 10 t1 +neighbors r1 t1 +neighbors t1 r1 +end_surface + +surface_mol 20 A(up) left all all +surface_mol 20 B(up) right all all + +reaction rxn1 A(up) + B(up) -> A(up) + C(bsoln) +binding_radius rxn1 2 +reaction_intersurface rxn1 r1 r1 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/lambdarho/bireactABchi.txt b/smoldyn-2.72-mac/examples/S8_reactions/lambdarho/bireactABchi.txt new file mode 100644 index 000000000..9557f1e9f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/lambdarho/bireactABchi.txt @@ -0,0 +1,35 @@ +# Bimolecular reactions + +graphics none + +dim 3 +species A +species B +species C + +difc all 1 + +time_start 0 +time_stop 100 +time_step 0.1 + +boundaries 0 0 100 p +boundaries 1 0 100 p +boundaries 2 0 100 p + +mol 1000 A u u u +mol 1000 B u u u + +reaction rxn A + B <-> C 10 2 +reaction_probability rxnfwd 0.5 +#reaction_chi rxnfwd 0.1 + +#product_placement rxnrev unbindrad 1 +#product_placement rxnrev ratio 2 +#product_placement rxnrev pgem 0.2 +#product_placement rxnrev pgemmax 0.2 + + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt.txt b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt.txt new file mode 100644 index 000000000..b5ce7eb89 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt.txt @@ -0,0 +1,44 @@ +# Simulation file for Lotka-Voltera reaction + +graphics opengl +graphic_iter 5 + +dim 3 +species rabbit fox + +boundaries x -100 100 p +boundaries y -100 100 p +boundaries z -10 10 p + +time_start 0 +time_stop 20 +time_step 0.001 + +color rabbit red +color fox green +display_size rabbit 2 +display_size fox 3 + +molecule_lists rlist flist +mol_list rabbit rlist +mol_list fox flist +molperbox 1 + +difc all 100 +reaction r1 rabbit -> rabbit + rabbit 10 +reaction r2 rabbit + fox -> fox + fox 8000 +reaction r3 fox -> 0 10 + +mol 1000 rabbit u u u +mol 1000 fox u u u + +#cmd B pause +#output_files lotvoltout.txt +#cmd i 0 5 0.01 molcount lotvoltout.txt +#output_files stdout +#cmd i 0 2 0.1 molcount stdout + +text_display time rabbit fox + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt.xls b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt.xls new file mode 100644 index 000000000..56374b780 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt2.txt b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt2.txt new file mode 100644 index 000000000..6ed11787e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt2.txt @@ -0,0 +1,36 @@ +# Simulation file for Lotka-Voltera reaction + +graphics opengl + +dim 3 +species rabbit fox +molperbox 1 + +difc all 100 +color rabbit 1 0 0 +color fox 0 1 0 +display_size rabbit 4 +display_size fox 6 + +molecule_lists rlist flist +mol_list rabbit rlist +mol_list fox flist + +time_start 0 +time_stop 20 +time_step 0.001 + +boundaries 0 -100 100 p +boundaries 1 -100 100 p +boundaries 2 -10 10 p + +mol 1000 rabbit u u u +mol 1000 fox u u u + +cmd b pause + +reaction r1 rabbit -> rabbit + rabbit 10 +reaction r2 rabbit + fox -> fox + fox 8000 +reaction r3 fox -> 0 10 + +end_file diff --git a/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt3.txt b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt3.txt new file mode 100644 index 000000000..255b9ed07 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt3.txt @@ -0,0 +1,42 @@ +# Smoldyn configuration file +# Simulates Lotka-Voltera system + + +graphics opengl +graphic_iter 5 + +dim 3 +species A B + +difc all 100 +color A 1 0 0 +color B 0 1 0 +display_size A 2 +display_size B 3 + +time_start 0 +time_stop 10 +time_step 0.001 + +boundaries 0 0 100 p +boundaries 1 0 100 p +boundaries 2 0 10 p + +mol 500 A u u u +mol 500 B u u u + +reaction r1 A -> A + A 10 +reaction r2 A + B -> B + B 2000 +reaction r3 B -> 0 10 + +cmd B pause +output_files lotvoltout.txt +cmd i 0 5 0.01 molcount lotvoltout.txt + +tiff_iter 20 +tiff_name movie/lotvolt +tiff_min 1 +tiff_max 200 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt_3species.txt b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt_3species.txt new file mode 100644 index 000000000..25ee6fa91 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/lotvolt/lotvolt_3species.txt @@ -0,0 +1,61 @@ +# Simulation file for Lotka-Voltera reaction + +graphics opengl +graphic_iter 5 + +dim 2 +species rabbit fox grass fatrabbit + +boundaries x -100 100 r +boundaries y -100 100 r + +time_start 0 +time_stop 20 +time_step 0.001 + +color rabbit blue +color fatrabbit blue +color fox red +color grass green + +display_size rabbit 3 +display_size fatrabbit 4 +display_size fox 4 +display_size grass 2 + +molecule_lists rlist flist glist frlist +mol_list rabbit rlist +mol_list fox flist +mol_list grass glist +mol_list fatrabbit frlist +molperbox 1 + +difc grass 0 +difc rabbit 200 +difc fatrabbit 200 +difc fox 150 + +reaction grassgrow 0 -> grass 0.1 +reaction rabbiteat rabbit + grass -> fatrabbit 200 +reaction fatrabbiteat fatrabbit + grass -> fatrabbit 200 +reaction rabbitdie rabbit -> 0 5 +reaction morerabbit fatrabbit -> rabbit + rabbit 40 +reaction foxeat rabbit + fox -> fox + fox 4000 +reaction foxeatfat fatrabbit + fox -> fox + fox 8000 +reaction foxdie fox -> 0 5 + +mol 3000 grass u u +mol 200 rabbit u u +mol 100 fatrabbit u u +mol 200 fox u u + +cmd B pause + +text_display time grass rabbit fatrabbit fox + +output_files lotvoltout.txt + +cmd N 20 molcount lotvoltout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/surface_effect/surface_effect.txt b/smoldyn-2.72-mac/examples/S8_reactions/surface_effect/surface_effect.txt new file mode 100644 index 000000000..62f595b4a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/surface_effect/surface_effect.txt @@ -0,0 +1,65 @@ +# Test of effects of reflective surfaces on reactions + +define PI 3.1415926 +define Deltax 10 # system size on x, y, z +define Deltay 100 +define Deltaz 100 +define Volume (Deltax*Deltay*Deltaz) +define Tmax 1000 +define Tstep 0.01 +define Nmol 500 # number of A, B, and C at equilibrium +define Kfwd 4*PI # diffusion-limited binding radius is 1 +define Krev 4*PI*Nmol/Volume +define Krelax 1 + +graphics opengl + +dim 3 +species A B C Agem Bgem Cgem + +difc A* 0.5 +difc B* 0.5 +difc C* 0 + +color A* red +color B* green +color C* blue +display_size all 3 +display_size *gem 6 + +time_start 0 +time_stop Tmax +time_step Tstep + +boundaries x 0 Deltax r +boundaries y 0 Deltay p +boundaries z 0 Deltaz p + +reaction fwd1 A + B -> C Kfwd +reaction fwd2 Agem + B -> C Kfwd +reaction fwd3 A + Bgem -> C Kfwd +reaction fwd4 Agem + Bgem -> Cgem +binding_radius fwd4 1.08 + +reaction rev1 C -> Agem + Bgem Krev # Equilibrium constant is 1 +reaction rev2 Cgem -> Agem + Bgem Krev +product_placement rev1 pgem 0.2 +product_placement rev2 pgem 0.2 + +reaction Ang Agem -> A Krelax +reaction Bng Bgem -> B Krelax + +mol Nmol A u u u +mol Nmol B u u u +mol Nmol C u u u + +output_files stdout +cmd E molcountspace A x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd E molcountspace B x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd E molcountspace C x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd E molcountspace Agem x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd E molcountspace Bgem x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd E molcountspace Cgem x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/surface_effect/surface_effect1.txt b/smoldyn-2.72-mac/examples/S8_reactions/surface_effect/surface_effect1.txt new file mode 100644 index 000000000..592721123 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/surface_effect/surface_effect1.txt @@ -0,0 +1,52 @@ +# Test of effects of reflective surfaces on reactions + +define PI 3.1415926 +define Deltax 10 # system size on x, y, z +define Deltay 100 +define Deltaz 100 +define Volume (Deltax*Deltay*Deltaz) +define Tmax 1000 +define Tstep 0.01 +define Nmol 500 # number of A, B, and C at equilibrium +define Kfwd 4*PI # diffusion-limited binding radius is 1 +define Krev 4*PI*Nmol/Volume +define Krelax 1 + +graphics opengl + +dim 3 +species A B C + +difc A 0.01 +difc B 0.99 +difc C 0 + +color A red +color B green +color C blue +display_size all 3 + +time_start 0 +time_stop Tmax +time_step Tstep + +boundaries x 0 Deltax r +boundaries y 0 Deltay p +boundaries z 0 Deltaz p + +reaction fwd1 A + B -> C Kfwd +reaction rev1 C -> A + B Krev +product_placement rev1 pgem 0.2 + +mol Nmol A u u u +mol Nmol B u u u +mol Nmol C u u u + +output_files stdout +cmd E molcountspace A x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd E molcountspace B x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd E molcountspace C x 0 Deltax 50 0 Deltay 0 Deltaz Tmax/Tstep stdout +cmd A molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/tracking/tracking.txt b/smoldyn-2.72-mac/examples/S8_reactions/tracking/tracking.txt new file mode 100644 index 000000000..8c9566e2c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/tracking/tracking.txt @@ -0,0 +1,39 @@ +# Single molecule tracking test + +graphics opengl_good + +dim 2 + +boundaries 0 0 20 r +boundaries 1 0 20 r + +time_start 0 +time_stop 100 +time_step 0.001 + +species receptor ligand bound + +difc ligand 1 + +color receptor red +color ligand green +color bound yellow +display_size all(all) 0.3 + +reaction rxn1 receptor + ligand -> bound 3 +reaction_serialnum rxn1 r2 +reaction_log stdout rxn1 1 + +reaction rxn2 bound -> receptor + ligand 1 +reaction_serialnum rxn2 new + r1 +reaction_log stdout rxn2 1 + + +mol 1 ligand u u +mol 50 receptor u u + +#cmd N 100 trackmol 1 stdout + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/tracking/tracking2.txt b/smoldyn-2.72-mac/examples/S8_reactions/tracking/tracking2.txt new file mode 100644 index 000000000..18124d3da --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/tracking/tracking2.txt @@ -0,0 +1,40 @@ +# Single molecule tracking test + +graphics opengl_good +random_seed 1 + +dim 2 + +boundaries 0 0 20 r +boundaries 1 0 20 r + +time_start 0 +time_stop 100 +time_step 0.001 + +species receptor ligand bound + +difc ligand 1 + +color receptor red +color ligand green +color bound yellow +display_size all(all) 0.3 + +reaction rxn1 receptor + ligand -> bound 3 +reaction_serialnum rxn1 r1.r2 +reaction_log stdout rxn1 all + +reaction rxn2 bound -> receptor + ligand 1 +reaction_serialnum rxn2 r1L + r1R +reaction_log stdout rxn2 all + + +mol 5 ligand u u +mol 50 receptor u u + +cmd N 200 trackmol 1 stdout + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireact1.txt b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireact1.txt new file mode 100644 index 000000000..0786f1348 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireact1.txt @@ -0,0 +1,34 @@ +# Unimolecular reactions, rate testing + +graphics opengl + +dim 3 +species red green blue + +difc all 1 + +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 + +time_start 0 +time_stop 50 +time_step 0.01 + +boundaries 0 0 100 r +boundaries 1 0 100 r +boundaries 2 0 100 r + +mol 1000 red u u u +mol 1000 green u u u +mol 1000 blue u u u + +output_files unireact1out.txt +cmd e molcount unireact1out.txt + +reaction slow red -> 0 0.1 +reaction med green -> 0 1 +reaction fast blue -> 0 10 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireact1.xls b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireact1.xls new file mode 100644 index 000000000..2456ef977 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireact1.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireactn.txt b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireactn.txt new file mode 100644 index 000000000..0bc61345c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireactn.txt @@ -0,0 +1,33 @@ +# Unimolecular reactions, multiple mechanisms + +graphics opengl + +dim 3 +species A B C D + +difc A 1 + +color A 1 0 0 +color B 0 1 0 +color C 0 0 1 +color D 0.7 0.7 0.2 + +time_start 0 +time_stop 50 +time_step 1 + +boundaries 0 0 100 r +boundaries 1 0 100 r +boundaries 2 0 100 r + +mol 10000 A u u u + +output_files unireactnout.txt +cmd e molcount unireactnout.txt + +reaction r1 A -> B 0.1 +reaction r2 A -> C 0.05 +reaction r3 A -> D 0.01 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireactn.xls b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireactn.xls new file mode 100644 index 000000000..8769f2fa5 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/unireact/unireactn.xls differ diff --git a/smoldyn-2.72-mac/examples/S8_reactions/wallreact/wallreact.txt b/smoldyn-2.72-mac/examples/S8_reactions/wallreact/wallreact.txt new file mode 100644 index 000000000..d3c7bb837 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/wallreact/wallreact.txt @@ -0,0 +1,65 @@ +# Bimolecular reactions + +graphics opengl +graphic_iter 10 + +dim 3 +species A B C + +difc A 0 +difc B 2 +difc C 0 + +color A red +color B green +color C blue + +time_start 0 +time_stop 1000 +time_step 0.1 + +boundaries x 0 100 r +boundaries y 0 100 r +boundaries z 0 100 r + +/* +boundaries x 0 100 p +boundaries y 0 100 p +boundaries z 0 100 p +*/ + +mol 167 A 5 u u +mol 167 A 95 u u +mol 167 A u 5 u +mol 167 A u 95 u +mol 167 A u u 5 +mol 167 A u u 95 +mol 1000 B u u u + +/* +mol 167 A 1 u u +mol 167 A 99 u u +mol 167 A u 1 u +mol 167 A u 99 u +mol 167 A u u 1 +mol 167 A u u 99 +mol 1000 B u u u +*/ + +/* +mol 167 A 0 u u +mol 167 A 100 u u +mol 167 A u 0 u +mol 167 A u 100 u +mol 167 A u u 0 +mol 167 A u u 100 +mol 1000 B u u u +*/ + +reaction rxn A + B -> C 10 + +output_files wallreactout.txt +cmd n 10 molcount wallreactout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/wildcards/abba.txt b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/abba.txt new file mode 100644 index 000000000..89acaaf12 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/abba.txt @@ -0,0 +1,45 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file produces a multimeric complex with structure A-B-B-A + +define AB_ON 10 +define AB_OFF 0.1 +define BB_ON 8 +define BB_OFF 0.07 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A B +difc A 2 +difc B 1 +color A red +color B blue +display_size A 1 +display_size B 1 + +# Reactions +reaction_rule ABon A + B|BB|BB|ABB -> AB|ABB|ABB|ABBA AB_ON +reaction_rule ABoff AB|ABB|ABBA|ABBA -> A + B|BB|ABB|ABB AB_OFF +reaction_rule BBon1 B + B|AB -> BB|ABB BB_ON +reaction_rule BBon2 AB + AB -> ABBA BB_ON +reaction_rule BBoff *BB* -> *B + *B BB_OFF + +expand_rules all + +# initial molecules +mol 100 A u u +mol 100 B u u + +#text_display time A B AB BB ABB ABBA + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/wildcards/crowdingcolors.txt b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/crowdingcolors.txt new file mode 100644 index 000000000..4a0eb8647 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/crowdingcolors.txt @@ -0,0 +1,42 @@ +# Crowding test + +graphics opengl_good +#tiff_name crowdimages/image +#tiff_iter 5 +#tiff_max 200 + +dim 2 + +boundaries x 0 20 r +boundaries y 0 20 r + +time_start 0 +time_stop 1000 +time_step 0.001 + +species R O Y G B I V + +difc * 1 +display_size * 0.5 +color R red +color O orange +color Y yellow +color G green +color B blue +color I indigo +color V violet + +reaction rxn1 ? + ? -> ? + ? +binding_radius rxn1 1 +product_placement rxn1 bounce + +mol 30 R u u +mol 30 O u u +mol 30 Y u u +mol 30 G u u +mol 30 B u u +mol 30 I u u +mol 30 V u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/wildcards/lrm.txt b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/lrm.txt new file mode 100644 index 000000000..81237ae4d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/lrm.txt @@ -0,0 +1,66 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates second messenger signaling with ligand (L), receptor (R), +# and messenger (M). R is membrane-bound and can bind L and/or M. If it binds +# both, then M gets phosphorylated to Mp. + +define krl_on 20 +define krl_off 0.005 +define krm_on 10 +define krm_off 0.1 +define k_phos 1 +define k_unphos 0.01 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 +boundaries y 0 100 +time_start 0 +time_stop 1000 +time_step 0.05 + +# Molecular species and their properties +species L R M Mp +difc L(all) 3 +difc R(up) 0.2 +difc M(all) 2 +difc Mp(all) 1.5 +color L(all) green +color R(all) grey +color M(all) blue +color Mp(all) red +display_size all(all) 2 + +# Reactions +reaction_rule rxnlr L(fsoln) + R*(up) <-> LR*(up) krl_on krl_off +reaction_rule rxnrm *R(up) + M*(bsoln) <-> *RM*(up) krm_on krm_off +reaction_rule rxnphos LRM(up) -> LRMp(up) k_phos +reaction_rule rxnunphos *Mp(soln) -> *M(soln) k_unphos + +expand_rules all + +# Surface parameters +start_surface membrane +action all(all) both reflect +panel rect +1 0 50 100 +end_surface + +start_surface outsides +action all(all) both reflect +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +# initial molecules +surface_mol 20 R(up) membrane all all +mol 20 L 50 80 +mol 20 M 50 20 + +#text_display time Mp M* LR*(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/wildcards/polymer_end.txt b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/polymer_end.txt new file mode 100644 index 000000000..65c7c24e9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/polymer_end.txt @@ -0,0 +1,64 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, one unit at a time + +define FWDRATE 20 +define REVRATE 0.1 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Surfaces +start_surface walls +action all both reflect +color both black +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface circle +action all both reflect +color both black +panel sphere 50 50 15 30 +end_surface + +# Reactions + +reaction_rule rxn1 A + A <-> AA 2*FWDRATE REVRATE +reaction_rule rxn2 *AA + A <-> *AAA FWDRATE REVRATE + +expand_rules on-the-fly + +# This could also be represented with the sole rule * + A <-> *A. However, that has +# the same reaction rate for all reactions. Here, the monomer association reaction +# is twice as fast, working on the assumption that its association can happen in either +# of two ways, which makes it consistent with tbe BioNetGen model of the same name. + +# initial molecules +mol 1000 A u u + +text_display time A + +cmd B killmolinsphere all circle +cmd N 1000 molcountheader stdout +cmd N 1000 molcount stdout + +cmd @ 100 diagnostics all + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/wildcards/polymer_mid.txt b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/polymer_mid.txt new file mode 100644 index 000000000..090d4b48c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/polymer_mid.txt @@ -0,0 +1,45 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, where any two polymers can join end-to-end, +# or any polymer can divide at any place. + + +define FWDRATE 10*2 +define REVRATE 0.01 + +# the forward reaction rate is multiplied by 2 because the wildcards only consider a +# single possible bond with a reaction, whereas the reaction allows two possible bonds, +# which are on the left and right sides of the first reactant. + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Reactions +reaction_rule rxn * + * <-> ** FWDRATE REVRATE + +expand_rules on-the-fly + +# initial molecules +mol 200 A u u + +text_display time A + +cmd N 1000 molcountheader stdout +cmd N 1000 molcount stdout +cmd @ 100 diagnostics all + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/wildcards/structexpansion.txt b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/structexpansion.txt new file mode 100644 index 000000000..0d7238a43 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/wildcards/structexpansion.txt @@ -0,0 +1,56 @@ +# Smoldyn configuration file to test wildcards in reactions + +# Graphical output +graphics opengl + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 +boxsize 1 + +# Molecular species and their properties +species A B C +difc all 1 +color A red +color B green +color C blue +display_size all 2 + +# Reactions +reaction rxn1 0 -> A 1 +reaction rxn2 0 -> A|B 1 +reaction rxn3 0 -> A|B|C 1 +reaction rxn4 C -> 0 1 +reaction rxn5 A -> B 1 +reaction rxn6 A -> B|C 1 +reaction rxn7 A -> B|B|C 1 +reaction rxn8 A|B -> 0 1 +reaction rxn9 A|B -> C 1 +reaction rxn10 A|B -> A|C 1 +reaction rxn11 A|B|C -> 0 1 +reaction rxn12 A|B|B -> C 1 +reaction rxn13 B|C|C -> A|B|B 1 + +reaction rxn14 A + C -> 0 1 +reaction rxn15 A + B -> C 1 +reaction rxn16 B + C -> A|B 1 +reaction rxn17 A|B + C -> 0 1 +reaction rxn18 B + A|C -> B 1 +reaction rxn19 A + B|B -> A|C 1 +reaction rxn20 A|B + B|C -> A 1 + +#expand_rules all + +# initial molecules +mol 100 A u u +mol 100 B u u +mol 100 C u u + +text_display time A B C + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.py b/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.py new file mode 100644 index 000000000..483c72f90 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.py @@ -0,0 +1,15 @@ +# Zeroth order reactions +import smoldyn + +s = smoldyn.Simulation(low=[0, 0, 0], high=(10, 10, 10), boundary_type="r") +red = s.addSpecies("red", difc=1, color=[1, 0, 0]) +green = s.addSpecies("green", difc=1, color=[0, 1, 0]) +blue = s.addSpecies("blue", difc=1, color=[0, 0, 1]) +slow = s.addReaction("slow", [], [red], rate=0.001) +med = s.addReaction("med", [], [green], rate=0.01) +fast = s.addReaction("fast", [], [blue], rate=0.1) + +s.setGraphics("opengl") +s.setOutputFile("zeroreactout.txt") +s.addCommand("molcount zeroreactout.txt", "e") +s = s.run(stop=10, dt=0.01, overwrite=True) diff --git a/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.txt b/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.txt new file mode 100644 index 000000000..4abd527f6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.txt @@ -0,0 +1,29 @@ +# Zeroth order reactions + +graphics opengl + +dim 3 +species red green blue + +difc all 1 +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 + +time_start 0 +time_stop 10 +time_step 0.1 + +boundaries 0 0 10 r +boundaries 1 0 10 r +boundaries 2 0 10 r + +reaction slow 0 -> red 0.001 +reaction med 0 -> green 0.01 +reaction fast 0 -> blue 0.1 + +output_files zeroreactout.txt +cmd e molcount zeroreactout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.xls b/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.xls new file mode 100644 index 000000000..33bb17da1 Binary files /dev/null and b/smoldyn-2.72-mac/examples/S8_reactions/zeroreact/zeroreact.xls differ diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/abba/abba.bngl b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/abba/abba.bngl new file mode 100644 index 000000000..395a2f0c8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/abba/abba.bngl @@ -0,0 +1,27 @@ +# BioNetGen file, run in Smoldyn with abbasim.txt + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + kab_on 10 + kab_off 0.1 + kbb_on 8 + kbb_off 0.07 +end parameters + +begin seed species + A(a2b) 0 + B(b2a,b2b) 0 +end seed species + +begin reaction rules + # A bind to B + A(a2b) + B(b2a) <-> A(a2b!1).B(b2a!1) kab_on,kab_off + # B bind to B + B(b2b) + B(b2b) <-> B(b2b!1).B(b2b!1) kbb_on,kbb_off +end reaction rules +end model + +## actions ## +generate_network({overwrite=>1}) diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/abba/abbasim.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/abba/abbasim.txt new file mode 100644 index 000000000..0d802beb6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/abba/abbasim.txt @@ -0,0 +1,38 @@ +# Smoldyn configuration file to run abba.bngl BioNetGen network. + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A B +difc A 2 +difc B 1 +color A red +color B blue +display_size A 1 +display_size B 1 + +start_bng abba +multiply unimolecular_rate 1 +multiply bimolecular_rate 1 +#BNG2_path ../../../source/BioNetGen/BNG2.pl +expand_rules abba.bngl +read_file abba.net +end_bng + +text_display time A B A.1.B.1.0 B.2.0 A.1.B.2.0 A.2.B.2.0 + +# initial molecules +mol 100 A u u +mol 100 B u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/lrm/lrm.bngl b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/lrm/lrm.bngl new file mode 100644 index 000000000..c25eb44e8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/lrm/lrm.bngl @@ -0,0 +1,40 @@ +# BioNetGen file, run in Smoldyn with surfacestatessim.txt + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + krl_on 20 + krl_off 0.005 + krm_on 10 + krm_off 0.1 + k_phos 1 + k_unphos 0.01 +end parameters + +begin molecule types + L(l2r) + R(r2l,r2m) + M(m2r,psite~u~p) +end molecule types + +begin seed species + L(l2r) 0 + R(r2l,r2m) 0 + M(m2r,psite~u) 0 +end seed species + +begin reaction rules + L(l2r) + R(r2l) <-> L(l2r!1).R(r2l!1) krl_on,krl_off + R(r2m) + M(m2r) <-> R(r2m!1).M(m2r!1) krm_on,krm_off + R(r2l!+,r2m!1).M(m2r!1,psite~u) -> R(r2l!+,r2m!1).M(m2r!1,psite~p) k_phos + M(psite~p) -> M(psite~u) k_unphos +end reaction rules + +begin observables + Species Rbound R(r2l!+) +end observables +end model + +## actions ## +generate_network({overwrite=>1}) diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/lrm/lrmsim.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/lrm/lrmsim.txt new file mode 100644 index 000000000..9e52b2fd6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/lrm/lrmsim.txt @@ -0,0 +1,60 @@ +# Smoldyn configuration file to run abba.bngl BioNetGen network. + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 +boundaries y 0 100 +time_start 0 +time_stop 1000 +time_step 0.05 + +# Molecular species and their properties +species L R M.1.0 M.1.1 +difc L 3 +difc R(up) 0.2 +difc M.1.0 2 +difc M.1.1 1.5 +color L(all) green +color R(all) blue +color M.1.0(all) orange +color M.1.1(all) red +display_size all(all) 2 + +# BioNetGen parameters +start_bng lrm +multiply unimolecular_rate 1 +multiply bimolecular_rate 1 +#BNG2_path ../../../source/BioNetGen/BNG2.pl +monomer_state L fsoln +monomer_state R up +monomer_state M bsoln +expand_rules lrm.bngl +read_file lrm.net +end_bng + +# Surface parameters +start_surface membrane +action both all(all) reflect +panel rect +1 0 50 100 +end_surface + +start_surface outsides +action both all(all) reflect +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +# initial molecules +surface_mol 20 R(up) membrane all all +mol 20 L 50 80 +mol 20 M.1.0 50 20 + +text_display time M.1.1 M* Rbound(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_end/polymer_end.bngl b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_end/polymer_end.bngl new file mode 100644 index 000000000..e394cac31 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_end/polymer_end.bngl @@ -0,0 +1,26 @@ +# BioNetGen file, run in Smoldyn with surfacestatessim.txt + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + kfwd 20 + krev 0.1 +end parameters + +begin molecule types + A(left,right) +end molecule types + +begin seed species + A(left,right) 0 +end seed species + +begin reaction rules + A(right) + A(left,right) <-> A(right!1).A(left!1,right) kfwd,krev +end reaction rules + +end model + +## actions ## +generate_network({overwrite=>1,max_agg=>10}) diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_end/polymer_endsim.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_end/polymer_endsim.txt new file mode 100644 index 000000000..f2bf4be6f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_end/polymer_endsim.txt @@ -0,0 +1,54 @@ +# Smoldyn configuration file to test wildcards in reactions + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Surfaces + +start_surface walls +action all both reflect +color both black +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface circle +action all both reflect +color both black +panel sphere 50 50 15 30 +end_surface + +# BioNetGen parameters +start_bng polymer_end +expand_rules polymer_end.bngl +read_file polymer_end.net +end_bng + + +# initial molecules +mol 1000 A u u + +text_display time A + +cmd B killmolinsphere all circle +cmd N 5000 molcountheader stdout +cmd N 5000 molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_mid/polymer_mid.bngl b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_mid/polymer_mid.bngl new file mode 100644 index 000000000..d04b6ce8a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_mid/polymer_mid.bngl @@ -0,0 +1,26 @@ +# BioNetGen file + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + kfwd 10 + krev 0.01 +end parameters + +begin molecule types + A(left,right) +end molecule types + +begin seed species + A(left,right) 0 +end seed species + +begin reaction rules + A(right) + A(left) <-> A(right!1).A(left!1) kfwd,krev +end reaction rules + +end model + +## actions ## +generate_network({overwrite=>1,max_agg=>6}) diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_mid/polymer_midsim.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_mid/polymer_midsim.txt new file mode 100644 index 000000000..fe73053f7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/BioNetGen/polymer_mid/polymer_midsim.txt @@ -0,0 +1,30 @@ +# Smoldyn configuration file to test wildcards in reactions + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# BioNetGen parameters +start_bng polymer_mid +expand_rules polymer_mid.bngl +read_file polymer_mid.net +end_bng + +# initial molecules +mol 200 A u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/ExcludedVolme.nb b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/ExcludedVolme.nb new file mode 100644 index 000000000..cb24cc608 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/ExcludedVolme.nb @@ -0,0 +1,88203 @@ +(* Content-type: application/vnd.wolfram.mathematica *) + +(*** Wolfram Notebook File ***) +(* http://www.wolfram.com/nb *) + +(* CreatedBy='Mathematica 10.0' *) + +(*CacheID: 234*) +(* 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Note that green and red molecules never exchange positions. + +graphics opengl_good +graphic_delay 2 + +dim 2 + +boundaries 0 0 20 +boundaries 1 0 20 + +time_start 0 +time_stop 1000 +time_step 0.01 + +species red +species green + +difc all(all) 1 + +display_size all(all) 0.5 +color red(all) 1 0 0 +color green(all) 0 1 0 + +reaction rxn1 red(up) + green(up) -> red(up) + green(up) +binding_radius rxn1 1 +product_placement rxn1 bounce + +start_surface line +panel tri 1 1 19 19 +end_surface + +surface_mol 3 red(up) line all all +surface_mol 3 green(up) line all all + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding.nb b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding.nb new file mode 100644 index 000000000..b287e08bc --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding.nb @@ -0,0 +1,3071 @@ +(* Content-type: application/vnd.wolfram.mathematica *) + +(*** Wolfram 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This file was used to create Figure 3E,F +# in Andrews, 2016. +# Values are roughly right for hemoglobin +# Units are nm and us + +define SEED 1 +define NMOL 6112 # 40% volume occupancy +define HGRADIUS 2.5 +#define BETTERGRAPHICS + +ifdefine BETTERGRAPHICS + graphics opengl_better + light room ambient 0 0 0 + light 0 position -1 1 1 0 + light 0 diffuse 0.5 0.5 0.5 + light 0 ambient 0.5 0.5 0.5 + light 0 specular 0.5 0.5 0.5 +else + graphics opengl + graphic_iter 1000 +endif + +#random_seed SEED + +dim 3 +boundaries x 0 100 p +boundaries y 0 100 p +boundaries z 0 100 p + +species Hg + +difc Hg 65 + +color Hg lightred +display_size Hg HGRADIUS + +time_start 0 +time_stop 6.1 +time_step 0.0001 + +frame_thickness 2 + +mol NMOL Hg u u u + +reaction r1 Hg + Hg -> Hg + Hg +binding_radius r1 2*HGRADIUS +product_placement r1 bounce + +output_files crowdingout.txt crowdingmsdout.txt +output_format csv +cmd i 1 20 0.5 radialdistribution Hg Hg 20 100 10 crowdingout.txt +cmd i 1 20 0.5 meansqrdisp Hg all crowdingmsdout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding2.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding2.txt new file mode 100644 index 000000000..fcfc68dda --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding2.txt @@ -0,0 +1,45 @@ +# Crowding test +# This file shows that excluded volume interactions work well for species with +# different radii and diffusion coefficients. + +graphics opengl_good +#tiff_name crowdimages/image +#tiff_iter 5 +#tiff_max 200 + +dim 2 + +boundaries x 0 20 r +boundaries y 0 20 r + +time_start 0 +time_stop 1000 +time_step 0.005 + +species red green + +difc red(all) 1 +difc green(all) 0.5 + +display_size red(all) 0.5 +color red(all) red +display_size green(all) 1 +color green(all) green + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce + +reaction rxn2 red + green -> red + green +binding_radius rxn2 1.5 +product_placement rxn2 bounce + +reaction rxn3 green + green -> green + green +binding_radius rxn3 2 +product_placement rxn3 bounce + +mol 250 red u u +mol 5 green u u + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding3.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding3.txt new file mode 100644 index 000000000..9429da183 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding3.txt @@ -0,0 +1,58 @@ +# Crowding test +# This file shows a combination of excluded volume and reactive interactions. + +graphics opengl_good +#tiff_name crowdimages/image +#tiff_iter 5 +#tiff_max 200 + +dim 2 + +boundaries x 0 20 r +boundaries y 0 20 r + +time_start 0 +time_stop 100 +time_step 0.005 + +species red green + +difc red(all) 1 +difc green(all) 0.5 + +display_size red(all) 0.5 +color red(all) red +display_size green(all) 1 +color green(all) green + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce + +reaction rxn2 red + green -> red + green +binding_radius rxn2 1.5 +product_placement rxn2 bounce +reaction_probability rxn2 0.99 + +reaction rxn2a red + green -> green + green +binding_radius rxn2a 1.5 +product_placement rxn2a bounce 2 +reaction_probability rxn2a 0.1 # this probability is used if rxn2 didn't happen +# note that the reaction rate has not been calibrated for this reaction + +reaction rxn3 green + green -> green + green +binding_radius rxn3 2 +product_placement rxn3 bounce + +#mol 250 red u u +mol 5 green u u + +text_display time red green + +#output_files crowding3out.txt +cmd B gaussiansource red 250 10 5 10 5 +#cmd B pause +#cmd A molcountspace2d red z 0 20 20 0 20 20 0 crowding3out.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding4.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding4.txt new file mode 100644 index 000000000..9bd12c156 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/excluded volume/crowding4.txt @@ -0,0 +1,66 @@ +# Crowding test +# This tests excluded volume with reactions for surface-bound molecules + +graphics opengl_better + +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + + +dim 3 + +boundaries x 0 20 +boundaries y 0 20 +boundaries z 0 20 + +frame_thickness 0 + +time_start 0 +time_stop 100 +time_step 0.005 + +species red green + +difc red(all) 1 +difc green(all) 0.5 + +display_size red(all) 0.5 +color red(all) red +display_size green(all) 1 +color green(all) green + +reaction rxn1 red(up) + red(up) -> red(up) + red(up) +binding_radius rxn1 1 +product_placement rxn1 bounce + +reaction rxn2 red(up) + green(up) -> red(up) + green(up) +binding_radius rxn2 1.5 +product_placement rxn2 bounce +reaction_probability rxn2 0.99 + +reaction rxn2a red(up) + green(up) -> green(up) + green(up) +binding_radius rxn2a 1.5 +product_placement rxn2a bounce 2 +reaction_probability rxn2a 0.1 + +reaction rxn3 green(up) + green(up) -> green(up) + green(up) +binding_radius rxn3 2 +product_placement rxn3 bounce + +start_surface ball +polygon both face +color both darkgrey +panel sphere 10 10 10 10 20 20 +end_surface + +surface_mol 250 red(up) ball sphere all +surface_mol 5 green(up) ball sphere all + +text_display time red(up) green(up) + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/particle tracking/tracking.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/particle tracking/tracking.txt new file mode 100644 index 000000000..67dd2beab --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/particle tracking/tracking.txt @@ -0,0 +1,41 @@ +# Single molecule tracking test + +graphics opengl_good + +dim 2 + +boundaries 0 0 20 r +boundaries 1 0 20 r + +time_start 0 +time_stop 100 +time_step 0.001 + +species receptor ligand bound + +difc ligand 1 + +color receptor red +color ligand green +color bound yellow +display_size all(all) 0.3 + +reaction rxn1 receptor + ligand -> bound 3 +reaction_serialnum rxn1 r2 +reaction_log stdout rxn1 1 + +reaction rxn2 bound -> receptor + ligand 1 +reaction_serialnum rxn2 new + r1 +reaction_log stdout rxn2 1 + +mol 1 ligand u u +mol 50 receptor u u + +cmd B echo stdout "listmols:\n" +cmd B listmols stdout + +cmd N 100 trackmol 1 stdout + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/speciesgroups.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/speciesgroups.txt new file mode 100644 index 000000000..f742d4fcf --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/speciesgroups.txt @@ -0,0 +1,56 @@ +# Test of species groups + +graphics opengl + +dim 3 + +boundaries x -50 50 r +boundaries y -50 50 r +boundaries z -50 50 r + +species red +species green +species blue +species yellow +species magenta +species cyan +species black + +color red red +color green green +color blue blue +color yellow yellow +color magenta magenta +color cyan cyan +color black black + +species_group rgb red green blue +species_group cmyk cyan magenta yellow black + +difc all 0 +difc cmyk 1 +difc rgb 2 + +display_size rgb 3 +display_size cmyk 2 + +time_start 0 +time_stop 1000 +time_step 0.01 + +mol 50 red 0 0 0 +mol 50 green 10 0 0 +mol 10 cyan u u u +mol 10 magenta u u u +mol 10 yellow u u u +mol 10 black u u u + +reaction r1 red + green -> blue 10 +#reaction r2 cmyk -> red 10 # Smoldyn doesn't allow this at present + +text_display red rgb cmyk + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/2Dreact.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/2Dreact.txt new file mode 100644 index 000000000..57580b82b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/2Dreact.txt @@ -0,0 +1,46 @@ +# test of reactions on an E. coli shaped surface + +graphics opengl + +dim 3 +names red green blue + +difc all(all) 0.1 +color red(all) red +color green(all) green +color blue(all) blue + + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries 0 -5 5 +boundaries 1 -5 5 +boundaries 2 -5 5 + +start_surface ecoli +polygon both edge +color both black + +#panel sphere 0 0 0 5 10 10 + +panel hemi -3 0 0 2 1 0 0 10 5 h1 +panel hemi 3 0 0 2 -1 0 0 10 5 h2 +panel cyl -3 0 0 3 0 0 2 10 5 c1 +neighbors h1 c1 +neighbors h2 c1 +neighbors c1 h1 h2 + +end_surface + +reaction rxn red(up) + green(up) -> blue(up) 0.1 + +surface_mol 1000 red(up) ecoli all all +surface_mol 1000 green(up) ecoli all all + +output_files 2Dreactout.txt +cmd i 0 100 0.1 molcount 2Dreactout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/2Dreact.xlsx b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/2Dreact.xlsx 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+define V1B 150 60 0 +define V1F 150 60 100 +define V2B 450 180 0 +define V2F 450 180 100 +define V3B 450 -60 0 +define V3F 450 -60 100 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +random_seed SEED +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z 0 100 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 0 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 + +panel tri V0F V0B V1F t1 +panel tri V0B V1B V1F t2 +panel tri V1F V1B V2F t3 +panel tri V1B V2B V2F t4 +panel tri V1F V1B V3F t5 +panel tri V1B V3B V3F t6 + +neighbors t1 t2 t3 t5 +neighbors t2 t1 t3 t4 t5 t6 +neighbors t3 t1 t2 t4 t5 t6 +neighbors t4 t2 t3 t5 t6 +neighbors t5 t1 t2 t3 t4 t6 +neighbors t6 t2 t3 t4 t5 + +end_surface + + +surface_mol NMOL red(up) surf1 tri t2 0 0 50 +surface_mol NMOL green(up) surf1 tri t2 0 0 50 + +output_files FILEROOTout.txt stdout +output_format csv +cmd @ 1 set difc green(all) 0 + +cmd A molcountspace red(all) x -450 450 90 -500 500 0 100 0 FILEROOTout.txt +cmd A molcountspace green(all) x -450 450 90 -500 500 -1 101 0 FILEROOTout.txt + +cmd A molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/ribbon.nb b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/ribbon.nb new file mode 100644 index 000000000..e53e5c9d6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/ribbon.nb @@ -0,0 +1,2091 @@ +(* 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diffusion/ribbon.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/ribbon.txt new file mode 100644 index 000000000..8a190f357 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/ribbon.txt @@ -0,0 +1,87 @@ +# Quantitative test of diffusion on 3D surfaces +# units are nanometer and milliseconds + +define SEED 1 +define NMOL 100 # use 100 for picture, 1000000 for validation + +define V0B -450 -200 0 +define V0F -450 -200 100 +define V1B -150 200 0 +define V1F -150 200 100 +define V2B 150 -200 0 +define V2F 150 -200 100 +define V3B 450 200 0 +define V3F 450 200 100 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +random_seed SEED +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z 0 100 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 0 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 + +panel tri V0F V0B V1F t1 +panel tri V0B V1B V1F t2 +panel tri V1F V1B V2F t3 +panel tri V1B V2B V2F t4 +panel tri V2F V2B V3F t5 +panel tri V2B V3B V3F t6 + +neighbors t1 t2 t3 +neighbors t2 t1 t3 t4 +neighbors t3 t1 t2 t4 t5 +neighbors t4 t2 t3 t5 t6 +neighbors t5 t3 t4 t6 +neighbors t6 t4 t5 + +end_surface + + +surface_mol NMOL red(up) surf1 tri t3 0 0 55 +surface_mol NMOL green(up) surf1 tri t3 0 0 55 + +output_files FILEROOTout.txt stdout +output_format csv +cmd @ 1 set difc green(all) 0 + +cmd A molcountspace red(all) x -450 450 90 -500 500 0 100 0 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opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +random_seed SEED +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z -500 500 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 0 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 +read_file trispheretriangles.txt +end_surface + +surface_mol NMOL red(up) surf1 tri tri1 VMOL +surface_mol NMOL green(up) surf1 tri tri1 VMOL + +output_files FILEROOTout.txt stdout +output_format csv +cmd @ 1 set difc green(all) 0 + +cmd A molcountspacepolarangle red(all) 0 0 0 VMOL 400 500 90 0 FILEROOTout.txt +cmd A molcountspacepolarangle green(all) 0 0 0 VMOL 400 500 90 0 FILEROOTout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/trispheretriangles.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/trispheretriangles.txt new file mode 100644 index 000000000..077982aa7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/surface diffusion/trispheretriangles.txt @@ -0,0 +1,968 @@ +# Smoldyn surface data file automatically generated by wrl2smol +# input file: ellipsetop.wrl ellipsebot.wrl +# output file: trispheretriangles.txt + +max_panels tri 480 + +panel tri 0 0 450 87.7906 0 441.353 81.108 33.596 441.353 tri1 +panel tri 0 0 450 81.108 -33.596 441.353 87.7906 0 441.353 tri2 +panel tri 0 0 450 81.108 33.596 441.353 62.0774 62.0774 441.353 tri3 +panel tri 0 0 450 62.0774 62.0774 441.353 33.596 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tri476 tri457 tri475 tri477 +neighbors tri477 tri459 tri476 tri478 +neighbors tri478 tri460 tri477 tri479 +neighbors tri479 tri463 tri478 tri480 +neighbors tri480 tri464 tri466 tri479 + +end_file diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/abba.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/abba.txt new file mode 100644 index 000000000..52ae6352c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/abba.txt @@ -0,0 +1,45 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file produces a multimeric complex with structure A-B-B-A + +define AB_ON 10 +define AB_OFF 0.1 +define BB_ON 8 +define BB_OFF 0.07 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A B +difc A 2 +difc B 1 +color A red +color B blue +display_size A 1 +display_size B 1 + +# Reactions +reaction_rule ABon A + B|BB|BB|ABB -> AB|ABB|ABB|ABBA AB_ON +reaction_rule ABoff AB|ABB|ABBA|ABBA -> A + B|BB|ABB|ABB AB_OFF +reaction_rule BBon1 B + B|AB -> BB|ABB BB_ON +reaction_rule BBon2 AB + AB -> ABBA BB_ON +reaction_rule BBoff *BB* -> *B + *B BB_OFF + +expand_rules all + +# initial molecules +mol 100 A u u +mol 100 B u u + +text_display time A B AB BB ABB ABBA + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/lrm.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/lrm.txt new file mode 100644 index 000000000..81237ae4d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/lrm.txt @@ -0,0 +1,66 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates second messenger signaling with ligand (L), receptor (R), +# and messenger (M). R is membrane-bound and can bind L and/or M. If it binds +# both, then M gets phosphorylated to Mp. + +define krl_on 20 +define krl_off 0.005 +define krm_on 10 +define krm_off 0.1 +define k_phos 1 +define k_unphos 0.01 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 +boundaries y 0 100 +time_start 0 +time_stop 1000 +time_step 0.05 + +# Molecular species and their properties +species L R M Mp +difc L(all) 3 +difc R(up) 0.2 +difc M(all) 2 +difc Mp(all) 1.5 +color L(all) green +color R(all) grey +color M(all) blue +color Mp(all) red +display_size all(all) 2 + +# Reactions +reaction_rule rxnlr L(fsoln) + R*(up) <-> LR*(up) krl_on krl_off +reaction_rule rxnrm *R(up) + M*(bsoln) <-> *RM*(up) krm_on krm_off +reaction_rule rxnphos LRM(up) -> LRMp(up) k_phos +reaction_rule rxnunphos *Mp(soln) -> *M(soln) k_unphos + +expand_rules all + +# Surface parameters +start_surface membrane +action all(all) both reflect +panel rect +1 0 50 100 +end_surface + +start_surface outsides +action all(all) both reflect +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +# initial molecules +surface_mol 20 R(up) membrane all all +mol 20 L 50 80 +mol 20 M 50 20 + +#text_display time Mp M* LR*(all) + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/polymer_end.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/polymer_end.txt new file mode 100644 index 000000000..65c7c24e9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/polymer_end.txt @@ -0,0 +1,64 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, one unit at a time + +define FWDRATE 20 +define REVRATE 0.1 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Surfaces +start_surface walls +action all both reflect +color both black +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface circle +action all both reflect +color both black +panel sphere 50 50 15 30 +end_surface + +# Reactions + +reaction_rule rxn1 A + A <-> AA 2*FWDRATE REVRATE +reaction_rule rxn2 *AA + A <-> *AAA FWDRATE REVRATE + +expand_rules on-the-fly + +# This could also be represented with the sole rule * + A <-> *A. However, that has +# the same reaction rate for all reactions. Here, the monomer association reaction +# is twice as fast, working on the assumption that its association can happen in either +# of two ways, which makes it consistent with tbe BioNetGen model of the same name. + +# initial molecules +mol 1000 A u u + +text_display time A + +cmd B killmolinsphere all circle +cmd N 1000 molcountheader stdout +cmd N 1000 molcount stdout + +cmd @ 100 diagnostics all + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/polymer_mid.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/polymer_mid.txt new file mode 100644 index 000000000..090d4b48c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2016/wildcards/polymer_mid.txt @@ -0,0 +1,45 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, where any two polymers can join end-to-end, +# or any polymer can divide at any place. + + +define FWDRATE 10*2 +define REVRATE 0.01 + +# the forward reaction rate is multiplied by 2 because the wildcards only consider a +# single possible bond with a reaction, whereas the reaction allows two possible bonds, +# which are on the left and right sides of the first reactant. + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Reactions +reaction_rule rxn * + * <-> ** FWDRATE REVRATE + +expand_rules on-the-fly + +# initial molecules +mol 200 A u u + +text_display time A + +cmd N 1000 molcountheader stdout +cmd N 1000 molcount stdout +cmd @ 100 diagnostics all + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note1_lrm/lrm.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note1_lrm/lrm.txt new file mode 100644 index 000000000..81237ae4d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note1_lrm/lrm.txt @@ -0,0 +1,66 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates second messenger signaling with ligand (L), receptor (R), +# and messenger (M). R is membrane-bound and can bind L and/or M. If it binds +# both, then M gets phosphorylated to Mp. + +define krl_on 20 +define krl_off 0.005 +define krm_on 10 +define krm_off 0.1 +define k_phos 1 +define k_unphos 0.01 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 +boundaries y 0 100 +time_start 0 +time_stop 1000 +time_step 0.05 + +# Molecular species and their properties +species L R M Mp +difc L(all) 3 +difc R(up) 0.2 +difc M(all) 2 +difc Mp(all) 1.5 +color L(all) green +color R(all) grey +color M(all) blue +color Mp(all) red +display_size all(all) 2 + +# Reactions +reaction_rule rxnlr L(fsoln) + R*(up) <-> LR*(up) krl_on krl_off +reaction_rule rxnrm *R(up) + M*(bsoln) <-> *RM*(up) krm_on krm_off +reaction_rule rxnphos LRM(up) -> LRMp(up) k_phos +reaction_rule rxnunphos *Mp(soln) -> *M(soln) k_unphos + +expand_rules all + +# Surface parameters +start_surface membrane +action all(all) both reflect +panel rect +1 0 50 100 +end_surface + +start_surface outsides 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Charting`ScaledTicks[{Log, Exp}]}, GridLines -> {None, None}, + FrameTicks -> {{ + Charting`ScaledTicks[{Log, Exp}], + Charting`ScaledFrameTicks[{Log, Exp}]}, { + Charting`ScaledTicks[{Log, Exp}], + Charting`ScaledFrameTicks[{Log, Exp}]}}, + AxesOrigin -> {-16.57861199287906, -68.15951024449177}, + PlotRange -> {{-16.57861199287906, + 16.57861199287906}, {-68.15951024449177, 21.267640875449036`}}, + DisplayFunction -> Identity, DisplayFunction -> Identity, + DisplayFunction -> Identity, AspectRatio -> + NCache[GoldenRatio^(-1), 0.6180339887498948], Axes -> {True, True}, + AxesLabel -> {None, None}, AxesOrigin -> {0, 0}, + CoordinatesToolOptions -> {"DisplayFunction" -> ({ + Exp[ + Part[#, 1]], + Exp[ + Part[#, 2]]}& ), "CopiedValueFunction" -> ({ + Exp[ + Part[#, 1]], + Exp[ + Part[#, 2]]}& )}, DisplayFunction :> Identity, + Frame -> {{False, False}, {False, False}}, + FrameLabel -> {{None, None}, {None, None}}, + FrameTicks -> {{Automatic, Automatic}, {Automatic, Automatic}}, + GridLines -> {None, None}, GridLinesStyle -> Directive[ + GrayLevel[0.5, 0.4]], + Method -> { + "DefaultBoundaryStyle" -> Automatic, "ScalingFunctions" -> None}, + PlotRange -> {{-13.815509994065884`, + 13.815509994065884`}, {-60.707247651163364`, 13.815378282120635`}}, + PlotRangeClipping -> True, PlotRangePadding -> {{ + Scaled[0.02], + Scaled[0.02]}, { + Scaled[0.05], + Scaled[0.05]}}, Ticks -> {Automatic, Automatic}}],FormBox[ + FormBox[ + TemplateBox[{ + "\"t2nsb\"", "\"t2\"", "\"ab\"", "\"t2ab\"", "\"abt2\"", "\"t2abt2\"", + "\"at2b\"", "\"x\""}, "LineLegend", DisplayFunction -> (FormBox[ + StyleBox[ + StyleBox[ + PaneBox[ + TagBox[ + GridBox[{{ + TagBox[ + GridBox[{{ + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.368417, 0.506779, 0.709798], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.368417, 0.506779, 0.709798], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.880722, 0.611041, 0.142051], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.880722, 0.611041, 0.142051], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #2}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.560181, 0.691569, 0.194885], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.560181, 0.691569, 0.194885], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #3}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.922526, 0.385626, 0.209179], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.922526, 0.385626, 0.209179], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #4}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.528488, 0.470624, 0.701351], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.528488, 0.470624, 0.701351], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #5}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.772079, 0.431554, 0.102387], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.772079, 0.431554, 0.102387], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #6}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.363898, 0.618501, 0.782349], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.363898, 0.618501, 0.782349], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #7}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[1, 0.75, 0], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[1, 0.75, 0], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #8}}, + GridBoxAlignment -> { + "Columns" -> {Center, Left}, "Rows" -> {{Baseline}}}, + AutoDelete -> False, + GridBoxDividers -> { + "Columns" -> {{False}}, "Rows" -> {{False}}}, + GridBoxItemSize -> {"Columns" -> {{All}}, "Rows" -> {{All}}}, + GridBoxSpacings -> { + "Columns" -> {{0.5}}, "Rows" -> {{0.8}}}], "Grid"]}}, + GridBoxAlignment -> {"Columns" -> {{Left}}, "Rows" -> {{Top}}}, + AutoDelete -> False, + GridBoxItemSize -> { + "Columns" -> {{Automatic}}, "Rows" -> {{Automatic}}}, + GridBoxSpacings -> {"Columns" -> {{1}}, "Rows" -> {{0}}}], + "Grid"], Alignment -> Left, AppearanceElements -> None, + ImageMargins -> {{5, 5}, {5, 5}}, ImageSizeAction -> + "ResizeToFit"], LineIndent -> 0, StripOnInput -> False], { + FontFamily -> "Arial"}, Background -> Automatic, StripOnInput -> + False], TraditionalForm]& ), + InterpretationFunction :> (RowBox[{"LineLegend", "[", + RowBox[{ + RowBox[{"{", + RowBox[{ + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.368417, 0.506779, 0.709798], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.24561133333333335`, 0.3378526666666667, + 0.4731986666666667], FrameTicks -> None, PlotRangePadding -> + None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.368417, 0.506779, 0.709798]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.368417, 0.506779, 0.709798]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.368417, 0.506779, 0.709798], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.880722, 0.611041, 0.142051], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.587148, 0.40736066666666665`, 0.09470066666666668], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.880722, 0.611041, 0.142051]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.880722, 0.611041, 0.142051]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.880722, 0.611041, 0.142051], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.560181, 0.691569, 0.194885], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.37345400000000006`, 0.461046, 0.12992333333333334`], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.560181, 0.691569, 0.194885]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.560181, 0.691569, 0.194885]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.560181, 0.691569, 0.194885], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.922526, 0.385626, 0.209179], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.6150173333333333, 0.25708400000000003`, + 0.13945266666666667`], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.922526, 0.385626, 0.209179]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.922526, 0.385626, 0.209179]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.922526, 0.385626, 0.209179], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.528488, 0.470624, 0.701351], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.3523253333333333, 0.3137493333333333, + 0.46756733333333333`], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.528488, 0.470624, 0.701351]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.528488, 0.470624, 0.701351]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.528488, 0.470624, 0.701351], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.772079, 0.431554, 0.102387], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.5147193333333333, 0.28770266666666666`, + 0.06825800000000001], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.772079, 0.431554, 0.102387]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.772079, 0.431554, 0.102387]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.772079, 0.431554, 0.102387], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, 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b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note2_transposase/transposase.txt @@ -0,0 +1,54 @@ +# Smoldyn configuration file for transposon dynamics +# Units are microns and seconds + +define k0f 1e5 +define k0r 139 +define k1f 0.32 +define k1r 1.2e2 +define k2f 4.3e-4 +define k2r 1e-10 +define k3 1.4e-3 +define Dp 15 +define Ds 5e-4 + +define LEN 500^(1/3) + +# Graphical output +graphics opengl +graphic_iter 100 + +# System space and time definitions +dim 3 +boundaries x 0 LEN p +boundaries y 0 LEN p +boundaries z 0 LEN p + +time_start 0 +time_stop 100 +time_step 0.0001 + +# Molecular species and their properties +species A-B T2 T2nsb + +difc A-B Ds +difc T2 Dp +color A-B blue +color T2 red +color T2nsb green + +display_size all 2 + +# Reactions +reaction rxnT2nsb T2 <-> T2nsb k0f k0r reaction_rule rxnABbind A-B*|*A-B + T2 <-> T2A-B*|*A-BT2 k1f k1r reaction_rule rxnassemble T2&A-B <-> AT2B k2f k2r reaction_rule rxnexcise AT2B -> A-B + T2 + X k3 expand_rules all + +# initial 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Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[1, 0, 0]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[1, 0, 0]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0, 0, 1]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0, 0, 1]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #2}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0.5, 0, 0.5]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0.5, 0, 0.5]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #3}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0, 0, 1]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0, 0, 1]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #4}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0.3, 0, 0.6]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0.3, 0, 0.6]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #5}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0.5, 0, 0.5]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + AbsoluteThickness[1.6], + RGBColor[0.5, 0, 0.5]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #6}}, + GridBoxAlignment -> { + "Columns" -> {Center, Left}, "Rows" -> {{Baseline}}}, + AutoDelete -> False, + GridBoxDividers -> { + "Columns" -> {{False}}, "Rows" -> {{False}}}, + GridBoxItemSize -> {"Columns" -> {{All}}, "Rows" -> {{All}}}, + GridBoxSpacings -> { + "Columns" -> {{0.5}}, "Rows" -> {{0.8}}}], "Grid"]}}, + GridBoxAlignment -> {"Columns" -> {{Left}}, "Rows" -> {{Top}}}, + AutoDelete -> False, + GridBoxItemSize -> { + "Columns" -> {{Automatic}}, "Rows" -> {{Automatic}}}, + GridBoxSpacings -> {"Columns" -> {{1}}, "Rows" -> {{0}}}], + "Grid"], Alignment -> Left, AppearanceElements -> None, + ImageMargins -> {{5, 5}, {5, 5}}, ImageSizeAction -> + "ResizeToFit"], LineIndent -> 0, StripOnInput -> False], { + FontFamily -> "Arial"}, Background -> Automatic, StripOnInput -> + False], TraditionalForm]& ), + InterpretationFunction :> (RowBox[{"PointLegend", "[", + RowBox[{ + RowBox[{"{", + RowBox[{ + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[1, 0, 0], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> RGBColor[0.6666666666666666, 0., 0.], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], "RGBColor[1, 0, 0]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[1, 0, 0]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[1, 0, 0], Editable -> False, Selectable -> + False]}], "]"}], ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0, 0, 1], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> RGBColor[0., 0., 0.6666666666666666], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], "RGBColor[0, 0, 1]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0, 0, 1]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0, 0, 1], Editable -> False, Selectable -> + False]}], "]"}], ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.5, 0, 0.5], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[0.33333333333333337`, 0., 0.33333333333333337`], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], "RGBColor[0.5, 0, 0.5]"], + Appearance -> None, BaseStyle -> {}, BaselinePosition -> + Baseline, DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.5, 0, 0.5]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.5, 0, 0.5], Editable -> False, Selectable -> + False]}], "]"}], ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0, 0, 1], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> RGBColor[0., 0., 0.6666666666666666], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], "RGBColor[0, 0, 1]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0, 0, 1]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0, 0, 1], Editable -> False, Selectable -> + False]}], "]"}], ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.3, 0, 0.6], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> RGBColor[0.2, 0., 0.4], FrameTicks -> + None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], "RGBColor[0.3, 0, 0.6]"], + Appearance -> None, BaseStyle -> {}, BaselinePosition -> + Baseline, DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.3, 0, 0.6]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.3, 0, 0.6], Editable -> False, Selectable -> + False]}], "]"}], ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.5, 0, 0.5], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[0.33333333333333337`, 0., 0.33333333333333337`], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], "RGBColor[0.5, 0, 0.5]"], + Appearance -> None, BaseStyle -> {}, BaselinePosition -> + Baseline, DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.5, 0, 0.5]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.5, 0, 0.5], Editable -> False, Selectable -> + False]}], "]"}]}], "}"}], ",", + RowBox[{"{", + RowBox[{#, ",", #2, ",", #3, ",", #4, ",", #5, ",", #6}], "}"}], + ",", + RowBox[{"LegendMarkers", "\[Rule]", + RowBox[{"{", + RowBox[{ + RowBox[{"{", + RowBox[{"False", ",", "Automatic"}], "}"}], ",", + RowBox[{"{", + RowBox[{"False", ",", "Automatic"}], "}"}], ",", + RowBox[{"{", + RowBox[{"False", ",", "Automatic"}], "}"}], ",", + RowBox[{"{", + RowBox[{"False", ",", "Automatic"}], "}"}]}], "}"}]}], ",", + RowBox[{"Joined", "\[Rule]", + RowBox[{"{", + + RowBox[{ + "False", ",", "False", ",", "False", ",", "False", ",", + "False", ",", "False"}], "}"}]}], ",", + RowBox[{"LabelStyle", "\[Rule]", + 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+define AB_OFF 0.05 +define BB_ON 8 +define BB_OFF 0.03 +define A0 10000 +define B0 10000 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 3 +boundaries x 0 100 p +boundaries y 0 100 p +boundaries z 0 100 p +time_start 0 +time_stop 20 +time_step 0.05 + +# Molecular species and their properties +species A B +difc A 2 +difc B 1 +color A red +color B blue +display_size A 1 +display_size B 1 + +# Reactions +reaction_rule ABon A + B|BB|BB|ABB -> AB|ABB|ABB|ABBA AB_ON +reaction_rule ABoff AB|ABB|ABBA|ABBA -> A + B|BB|ABB|ABB AB_OFF +reaction_rule BBon1 B + B|AB -> BB|ABB BB_ON +reaction_rule BBon2 AB + AB -> ABBA BB_ON +reaction_rule BBoff *BB* -> *B + *B BB_OFF + +expand_rules all + +# initial molecules +mol A0 A u u u +mol B0 B u u u + +output_files abbaout.txt +output_format csv +cmd i 0 20 0.5 molcount abbaout.txt + +#text_display time A B AB BB ABB ABBA + +end_file + diff --git 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StyleBox[ + PaneBox[ + TagBox[ + GridBox[{{ + TagBox[ + GridBox[{{ + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.368417, 0.506779, 0.709798], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.368417, 0.506779, 0.709798], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.880722, 0.611041, 0.142051], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.880722, 0.611041, 0.142051], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #2}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.560181, 0.691569, 0.194885], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.560181, 0.691569, 0.194885], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #3}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.922526, 0.385626, 0.209179], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.922526, 0.385626, 0.209179], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #4}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.528488, 0.470624, 0.701351], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.528488, 0.470624, 0.701351], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #5}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.772079, 0.431554, 0.102387], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.772079, 0.431554, 0.102387], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #6}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.363898, 0.618501, 0.782349], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.363898, 0.618501, 0.782349], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #7}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[1, 0.75, 0], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[1, 0.75, 0], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #8}, { + GraphicsBox[{{ + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.647624, 0.37816, 0.614037], + AbsoluteThickness[1.6]], { + LineBox[{{0, 10}, {20, 10}}]}}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + Opacity[1.], + RGBColor[0.647624, 0.37816, 0.614037], + AbsoluteThickness[1.6]], {}}}, AspectRatio -> Full, + ImageSize -> {20, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #9}}, + GridBoxAlignment -> { + "Columns" -> {Center, Left}, "Rows" -> {{Baseline}}}, + AutoDelete -> False, + GridBoxDividers -> { + "Columns" -> {{False}}, "Rows" -> {{False}}}, + GridBoxItemSize -> {"Columns" -> {{All}}, "Rows" -> {{All}}}, + GridBoxSpacings -> { + "Columns" -> {{0.5}}, "Rows" -> {{0.8}}}], "Grid"]}}, + GridBoxAlignment -> {"Columns" -> {{Left}}, "Rows" -> {{Top}}}, + AutoDelete -> False, + GridBoxItemSize -> { + "Columns" -> {{Automatic}}, "Rows" -> {{Automatic}}}, + GridBoxSpacings -> {"Columns" -> {{1}}, "Rows" -> {{0}}}], + "Grid"], Alignment -> Left, AppearanceElements -> None, + ImageMargins -> {{5, 5}, {5, 5}}, ImageSizeAction -> + "ResizeToFit"], LineIndent -> 0, StripOnInput -> False], { + FontFamily -> "Arial"}, Background -> Automatic, StripOnInput -> + False], TraditionalForm]& ), + InterpretationFunction :> (RowBox[{"LineLegend", "[", + RowBox[{ + RowBox[{"{", + RowBox[{ + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.368417, 0.506779, 0.709798], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.24561133333333335`, 0.3378526666666667, + 0.4731986666666667], FrameTicks -> None, PlotRangePadding -> + None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.368417, 0.506779, 0.709798]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.368417, 0.506779, 0.709798]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.368417, 0.506779, 0.709798], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.880722, 0.611041, 0.142051], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.587148, 0.40736066666666665`, 0.09470066666666668], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.880722, 0.611041, 0.142051]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.880722, 0.611041, 0.142051]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.880722, 0.611041, 0.142051], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.560181, 0.691569, 0.194885], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.37345400000000006`, 0.461046, 0.12992333333333334`], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.560181, 0.691569, 0.194885]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.560181, 0.691569, 0.194885]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.560181, 0.691569, 0.194885], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + 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0.701351], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"Opacity", "[", "1.`", "]"}], ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.772079, 0.431554, 0.102387], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.5147193333333333, 0.28770266666666666`, + 0.06825800000000001], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.772079, 0.431554, 0.102387]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + 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-> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #9}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + RGBColor[0.571589, 0.586483, 0.], + AbsoluteThickness[1.6]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + RGBColor[0.571589, 0.586483, 0.], + AbsoluteThickness[1.6]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #10}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + RGBColor[0.915, 0.3325, 0.2125], + AbsoluteThickness[1.6]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + RGBColor[0.915, 0.3325, 0.2125], + AbsoluteThickness[1.6]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #11}, { + GraphicsBox[{{}, { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + RGBColor[0.40082222609352647`, 0.5220066643438841, 0.85], + + AbsoluteThickness[1.6]], { + Directive[ + EdgeForm[ + Directive[ + Opacity[0.3], + GrayLevel[0]]], + PointSize[0.5], + RGBColor[0.40082222609352647`, 0.5220066643438841, 0.85], + + AbsoluteThickness[1.6]], + PointBox[ + NCache[{ + Scaled[{ + Rational[1, 2], + Rational[1, 2]}]}, { + Scaled[{0.5, 0.5}]}]]}}}, AspectRatio -> Full, + ImageSize -> {10, 10}, PlotRangePadding -> None, + ImagePadding -> Automatic, + BaselinePosition -> (Scaled[0.1] -> Baseline)], #12}}, + GridBoxAlignment -> { + "Columns" -> {Center, Left}, "Rows" -> {{Baseline}}}, + AutoDelete -> False, + GridBoxDividers -> { + "Columns" -> {{False}}, "Rows" -> {{False}}}, + GridBoxItemSize -> {"Columns" -> {{All}}, "Rows" -> {{All}}}, + GridBoxSpacings -> { + "Columns" -> {{0.5}}, "Rows" -> {{0.8}}}], "Grid"]}}, + GridBoxAlignment -> {"Columns" -> {{Left}}, "Rows" -> {{Top}}}, + AutoDelete -> False, + GridBoxItemSize -> { + "Columns" -> {{Automatic}}, "Rows" -> {{Automatic}}}, + GridBoxSpacings -> {"Columns" -> {{1}}, "Rows" -> {{0}}}], + "Grid"], Alignment -> Left, AppearanceElements -> None, + ImageMargins -> {{5, 5}, {5, 5}}, ImageSizeAction -> + "ResizeToFit"], LineIndent -> 0, StripOnInput -> False], { + FontFamily -> "Arial"}, Background -> Automatic, StripOnInput -> + False], TraditionalForm]& ), + InterpretationFunction :> (RowBox[{"PointLegend", "[", + RowBox[{ + RowBox[{"{", + RowBox[{ + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.368417, 0.506779, 0.709798], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.24561133333333335`, 0.3378526666666667, + 0.4731986666666667], FrameTicks -> None, PlotRangePadding -> + None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.368417, 0.506779, 0.709798]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.368417, 0.506779, 0.709798]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.368417, 0.506779, 0.709798], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.880722, 0.611041, 0.142051], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.587148, 0.40736066666666665`, 0.09470066666666668], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.880722, 0.611041, 0.142051]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.880722, 0.611041, 0.142051]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.880722, 0.611041, 0.142051], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.560181, 0.691569, 0.194885], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.37345400000000006`, 0.461046, 0.12992333333333334`], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.560181, 0.691569, 0.194885]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.560181, 0.691569, 0.194885]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.560181, 0.691569, 0.194885], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.922526, 0.385626, 0.209179], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.6150173333333333, 0.25708400000000003`, + 0.13945266666666667`], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.922526, 0.385626, 0.209179]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.922526, 0.385626, 0.209179]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.922526, 0.385626, 0.209179], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.528488, 0.470624, 0.701351], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.3523253333333333, 0.3137493333333333, + 0.46756733333333333`], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.528488, 0.470624, 0.701351]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.528488, 0.470624, 0.701351]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.528488, 0.470624, 0.701351], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.772079, 0.431554, 0.102387], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.5147193333333333, 0.28770266666666666`, + 0.06825800000000001], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.772079, 0.431554, 0.102387]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.772079, 0.431554, 0.102387]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.772079, 0.431554, 0.102387], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.363898, 0.618501, 0.782349], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[0.24259866666666668`, 0.412334, 0.521566], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.363898, 0.618501, 0.782349]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.363898, 0.618501, 0.782349]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.363898, 0.618501, 0.782349], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[1, 0.75, 0], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> RGBColor[0.6666666666666666, 0.5, 0.], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], "RGBColor[1, 0.75, 0]"], + Appearance -> None, BaseStyle -> {}, BaselinePosition -> + Baseline, DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[1, 0.75, 0]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[1, 0.75, 0], Editable -> False, Selectable -> + False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.647624, 0.37816, 0.614037], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[ + 0.4317493333333333, 0.2521066666666667, + 0.40935800000000006`], FrameTicks -> None, + PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.647624, 0.37816, 0.614037]"], Appearance -> + None, BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.647624, 0.37816, 0.614037]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.647624, 0.37816, 0.614037], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", "]"}], + ",", + InterpretationBox[ + ButtonBox[ + TooltipBox[ + RowBox[{ + GraphicsBox[{{ + GrayLevel[0], + RectangleBox[{0, 0}]}, { + GrayLevel[0], + RectangleBox[{1, -1}]}, { + RGBColor[0.571589, 0.586483, 0.], + RectangleBox[{0, -1}, {2, 1}]}}, AspectRatio -> 1, Frame -> + True, FrameStyle -> + RGBColor[0.38105933333333336`, 0.39098866666666665`, 0.], + FrameTicks -> None, PlotRangePadding -> None, ImageSize -> + Dynamic[{ + Automatic, 1.35 CurrentValue["FontCapHeight"]/ + AbsoluteCurrentValue[Magnification]}]], + "\[InvisibleSpace]"}], + "RGBColor[0.571589, 0.586483, 0.]"], Appearance -> None, + BaseStyle -> {}, BaselinePosition -> Baseline, + DefaultBaseStyle -> {}, ButtonFunction :> + With[{Typeset`box$ = EvaluationBox[]}, + If[ + Not[ + AbsoluteCurrentValue["Deployed"]], + SelectionMove[Typeset`box$, All, Expression]; + FrontEnd`Private`$ColorSelectorInitialAlpha = 1; + FrontEnd`Private`$ColorSelectorInitialColor = + RGBColor[0.571589, 0.586483, 0.]; + FrontEnd`Private`$ColorSelectorUseMakeBoxes = True; + MathLink`CallFrontEnd[ + FrontEnd`AttachCell[Typeset`box$, + FrontEndResource["RGBColorValueSelector"], { + 0, {Left, Bottom}}, {Left, Top}, + "ClosingActions" -> { + "SelectionDeparture", "ParentChanged", + "EvaluatorQuit"}]]]], BaseStyle -> Inherited, Evaluator -> + Automatic, Method -> "Preemptive"], + RGBColor[0.571589, 0.586483, 0.], Editable -> False, + Selectable -> False], ",", + RowBox[{"AbsoluteThickness", "[", "1.6`", "]"}]}], "]"}], + ",", + RowBox[{"Directive", "[", + RowBox[{ + RowBox[{"PointSize", "[", "0.01388888888888889`", 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b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note4_MinD/MinDdimer.txt new file mode 100644 index 000000000..6a6e9d3e5 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note4_MinD/MinDdimer.txt @@ -0,0 +1,56 @@ +# Smoldyn configuration file for MinD dimerization and nucleotide dynamics +# Units are microns and seconds + +define ATPC 930000 +define ADPC 116000 + +define KAD (0.37e-6)*ADPC +define KDA 0.05 +define KAT (1.1e-6)*ATPC +define KTA 0.05 +define KDT (1.1e-6)*ATPC +define KTD (0.37e-6)*ADPC +define KDIMER 8.5e-4 +define KDISS 1 +define KHYDRO 1.2e-3 + +# Graphical output +graphics opengl +graphic_iter 100 + +# System space and time definitions +dim 3 +boundaries x 0 1 p +boundaries y 0 1 p +boundaries z 0 1 p + +time_start 0 +time_stop 30 +time_step 0.001 + +# Molecular species and their properties +species A D T + +difc all 2.6 +color A blue +color D green +color T red + +display_size all 2 + +# Reactions +reaction_rule rxnAtoD *A* <-> *D* KAD KDA reaction_rule rxnAtoT *A* <-> *T* KAT KTA reaction_rule rxnDtoT *D* <-> *T* KDT KTD reaction_rule rxndimer T + T -> TT KDIMER reaction_rule rxndissoc ?? -> ? + ? 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rule, which gives a simple length distribution +# but ignores multiplicity in the monomer association reaction. + +define FWDRATE 0.1 +define REVRATE 0.1 + +# Graphical output +graphics opengl +graphic_iter 1000 + +# System space and time definitions +dim 3 +boundaries x 0 10 p +boundaries y 0 10 p +boundaries z 0 10 p + +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A(all) 2 + +# Reactions +reaction_rule rxn * + A <-> *A FWDRATE REVRATE + +expand_rules on-the-fly + +# This reaction rule has the same reaction rate for all reactions. This may be +# correct, depending on the model. However, it is probably more accurate for the +# the monomer association reaction to be twice as fast, because its association can +# happen in either of two ways. This change, in polymer_end2.txt, makes the model +# consistent with tbe BioNetGen model of essentially the same name. + +# initial molecules +mol 20000 A u u u + +cmd A diagnostics all + +output_files polymer_end1out.txt stdout +output_format csv +cmd N 1000 molcount polymer_end1out.txt +cmd N 1000 molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note5_polymer/polymer_end2.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note5_polymer/polymer_end2.txt new file mode 100644 index 000000000..655e77c51 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note5_polymer/polymer_end2.txt @@ -0,0 +1,53 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, one unit at a time +# This file uses more complex reaction rules, which is slightly less simple to analyze +# but correctly accounts for multiplicity in the monomer reaction rate. + +define FWDRATE 0.1 +define REVRATE 0.1 + +# Graphical output +graphics opengl +graphic_iter 1000 + +# System space and time definitions +dim 3 +boundaries x 0 10 p +boundaries y 0 10 p +boundaries y 0 10 p + +time_start 0 +time_stop 4000 +# polymers are longer here than in polymer_end1, so equilibration takes longer +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 2 + +# Reactions + +reaction_rule rxn1 A + A <-> AA 2*FWDRATE REVRATE +reaction_rule rxn2 *AA + A <-> *AAA FWDRATE REVRATE + +expand_rules on-the-fly + +# This could also be represented with the sole rule * + A <-> *A. However, that has +# the same reaction rate for all reactions. Here, the monomer association reaction +# is twice as fast, working on the assumption that its association can happen in either +# of two ways, which makes it consistent with tbe BioNetGen model of the same name. + +# initial molecules +mol 20000 A u u u + +cmd A diagnostics all + +output_files polymer_end2out.txt stdout +output_format csv +cmd N 1000 molcount polymer_end2out.txt +cmd N 1000 molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note5_polymer/polymer_mid.txt b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note5_polymer/polymer_mid.txt new file mode 100644 index 000000000..7b3f08910 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note5_polymer/polymer_mid.txt @@ -0,0 +1,47 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, where any two polymers can join end-to-end, +# or any polymer can divide at any place. + +define FWDRATE 0.1 +define REVRATE 0.1 + +# Graphical output +graphics opengl +graphic_iter 1000 + +# System space and time definitions +dim 3 +boundaries x 0 10 p +boundaries y 0 10 p +boundaries z 0 10 p +time_start 0 +time_stop 1000 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A(all) 2 + +# Reactions +reaction_rule rxn * + * <-> ** 2*FWDRATE REVRATE + +# the forward reaction rate is multiplied by 2 because the wildcards only consider a +# single possible bond with a reaction, whereas the reaction allows two possible bonds, +# which are on the left and right sides of the first reactant. + +expand_rules on-the-fly + +# initial molecules +mol 20000 A u u u + +output_files polymer_midout.txt stdout +output_format csv +cmd N 1000 molcount polymer_midout.txt +cmd N 1000 molcount stdout + +cmd A diagnostics all + +end_file + diff --git a/smoldyn-2.72-mac/examples/S94_archive/Andrews_2018/note6_expression/expression.nb 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Units are microns and seconds, numbers are approximately correct for a yeast cell + + +define KTRANSC 0.01 # 100 seconds per transcript +define KRIBBIND 0.1 # chosen to give ~1000 proteins +define KTRANSL 2 # 2 amino acids per second, should be 20 +define KMUT 0.000002 # 0.02 mutations per ((10000 s)*basepair*option) +define KRNADEG 0.01 # RNA lifetime of 100 seconds +define KPROTDEG 0.01 # protein lifetime of 100 seconds + +define CELLRAD 2.5 # cell diameter of 5 um +define NUCRAD 1 # nuclear diameter of 5 um + +random_seed 2 + +# Graphical output +graphics opengl +graphic_iter 1000 +frame_thickness 0 + +# System space and time definitions +dim 3 +boundaries x -CELLRAD CELLRAD +boundaries y -CELLRAD CELLRAD +boundaries z -CELLRAD CELLRAD + +time_start 0 +time_stop 10000 # about 2.5 hours, which is 1-2 cell generations +time_step 0.1 + +# Molecular species and their properties +species DnaATCAATATT Rib + +difc Rib 4 # from eq. in Andrews, 2012 +color Rib grey +display_size Rib 2 + +difc Dna* 0.1 # complete guess, assumes DNA is part of chromosome + +difc_rule Dna* 0.1 +difc_rule Rna* 8 +difc_rule Prot* 22 # GFP diffusion coefficient + +color_rule Dna* black +color_rule Rna* red +color_rule Prot* green +color_rule Rna*Rib* lightgreen + +display_size_rule Dna*|Rna* 4 +display_size_rule Prot* 2 +display_size_rule Rna*Rib* 4 + +# Surfaces + +start_surface cellmembrane +color both black +polygon both edge +action_rule all both reflect +panel sphere 0 0 0 CELLRAD 20 20 +end_surface + +start_surface nucmembrane +color both purple +polygon both edge +action_rule Dna*|Rib both reflect +action_rule Rna*|Prot* both transmit +panel sphere 0 0 0 NUCRAD 10 10 +end_surface + +# Compartments + +start_compartment nucleus +point 0 0 0 +surface nucmembrane +end_compartment + +start_compartment cell +point 0 0 0 +surface cellmembrane +end_compartment + +start_compartment cytoplasm +compartment equal cell +compartment andnot nucleus +end_compartment + + + +# Reactions +reaction_rule rxnTransc Dna* -> Dna$1 + Rna$1 KTRANSC reaction_rule rxnRibBind Rna*[A,T,C,G] + Rib -> RnaRib*[A,T,C,G]Prot KRIBBIND reaction_rule rxnTranslN Rna*RibAA[T,C]* -> Rna*AA[T,C]Rib*n KTRANSL reaction_rule rxnTranslF Rna*RibTT[T,C]* -> Rna*TT[T,C]Rib*f KTRANSL reaction_rule rxnTranslL Rna*RibTT[A,G]* -> Rna*TT[A,G]Rib*l KTRANSL reaction_rule rxnTranslS Rna*RibTC?* -> Rna*TC?Rib*s KTRANSL reaction_rule rxnTranslY Rna*RibTA[T,C]* -> Rna*TA[T,C]Rib*y KTRANSL reaction_rule rxnTranslW Rna*RibTGG* -> Rna*TGGRib*w KTRANSL reaction_rule rxnTranslL Rna*RibCT?* -> Rna*CT?Rib*l KTRANSL reaction_rule rxnTranslP Rna*RibCC?* -> Rna*CC?Rib*p KTRANSL reaction_rule rxnTranslH Rna*RibCA[T,C]* -> Rna*CA[T,C]Rib*h KTRANSL reaction_rule rxnTranslQ Rna*RibCA[A,G]* -> Rna*CA[A,G]Rib*q KTRANSL reaction_rule rxnTranslR Rna*RibCG?* -> Rna*CG?Rib*r KTRANSL reaction_rule rxnTranslI Rna*RibAT[T,C,A]* -> Rna*AT[T,C,A]Rib*i KTRANSL reaction_rule rxnTranslM Rna*RibATG* -> Rna*ATGRib*m KTRANSL reaction_rule rxnTranslT Rna*RibAC?* -> Rna*AC?Rib*t KTRANSL reaction_rule rxnTranslN Rna*RibAA[T,C]* -> Rna*AA[T,C]Rib*n KTRANSL reaction_rule rxnTranslK Rna*RibAA[G,A]* -> Rna*AA[G,A]Rib*k KTRANSL reaction_rule rxnTranslS Rna*RibAG[T,C]* -> Rna*AG[T,C]Rib*s KTRANSL reaction_rule rxnTranslR Rna*RibAG[G,A]* -> Rna*AG[G,A]Rib*r KTRANSL reaction_rule rxnTranslV Rna*RibGT?* -> Rna*GT?Rib*v KTRANSL reaction_rule rxnTranslA Rna*RibGC?* -> Rna*GC?Rib*a KTRANSL reaction_rule rxnTranslD Rna*RibGA[T,C]* -> Rna*GA[T,C]Rib*d KTRANSL reaction_rule rxnTranslE Rna*RibGA[A,G]* -> Rna*GA[A,G]Rib*e KTRANSL reaction_rule rxnTranslG Rna*RibGG?* -> Rna*GG?Rib*g KTRANSL reaction_rule rxnRibUnbind Rna*RibProt* -> Rna* + Rib + Prot* KTRANSL + +reaction_rule rxnRnaDeg Rna*[A,T,C,G] -> 0 KRNADEG +reaction_rule rxnProtDeg Prot* -> 0 KPROTDEG + +reaction_rule rxnMut Dna*?* -> Dna*{A|T|C|G}* KMUT + +reaction_log stdout rxnMut all + + +expand_rules on-the-fly + +# initial molecules +compartment_mol 1 DnaATCAATATT nucleus +compartment_mol 100 Rib cytoplasm # a cell really has ~1000 to 10000 + +output_file expressionout.txt stdout +output_format CSV +#cmd i 0 10000 10 molcountspecieslist expressionout.txt Rna* Prot* + +cmd i 0 10000 10 molcountspecieslist expressionout.txt Rna*AAT* Rna* Protini Protiyi +cmd A molcountheader stdout +cmd A molcount stdout + +#cmd @ 100 diagnostics all + +text_display time Dna* Rna* Prot* + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/ReflectToNewSpecies.txt b/smoldyn-2.72-mac/examples/S95_regression/ReflectToNewSpecies.txt new file mode 100644 index 000000000..a549fa135 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/ReflectToNewSpecies.txt @@ -0,0 +1,41 @@ +# File to test species change at surface action + +define TIMESTEP 1e-4 + +graphics opengl +random_seed 1 + +dim 2 +boundaries x -5 5 p +boundaries y -5 5 p +time_start 0 +time_stop 1 +time_step TIMESTEP + +species A B C +difc all 5 +display_size all 8 +color A red +color B green +color C blue + +start_surface srf + action both all reflect B + color both magenta + panel sphere 0 0 4 20 +end_surface + +reaction rxn A + B -> C 10 + +mol 20 A -2-2 -2-2 +mol 20 B -2-2 -2-2 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + + +end_file + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/abba.txt b/smoldyn-2.72-mac/examples/S95_regression/abba.txt new file mode 100644 index 000000000..eb79bd29f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/abba.txt @@ -0,0 +1,52 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file produces a multimeric complex with structure A-B-B-A + +define AB_ON 10 +define AB_OFF 0.1 +define BB_ON 8 +define BB_OFF 0.07 + +random_seed 1 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 100 +time_step 0.01 + +# Molecular species and their properties +species A B +difc A 2 +difc B 1 +color A red +color B blue +display_size A 1 +display_size B 1 + +# Reactions +reaction_rule ABon A + B|BB|BB|ABB -> AB|ABB|ABB|ABBA AB_ON +reaction_rule ABoff AB|ABB|ABBA|ABBA -> A + B|BB|ABB|ABB AB_OFF +reaction_rule BBon1 B + B|AB -> BB|ABB BB_ON +reaction_rule BBon2 AB + AB -> ABBA BB_ON +reaction_rule BBoff *BB* -> *B + *B BB_OFF + +expand_rules all + +# initial molecules +mol 100 A u u +mol 100 B u u + +text_display time A B AB BB ABB ABBA + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/addspecies.txt b/smoldyn-2.72-mac/examples/S95_regression/addspecies.txt new file mode 100644 index 000000000..878496184 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/addspecies.txt @@ -0,0 +1,39 @@ +# Simple bouncing molecules in a 2-D system + +random_seed 1 + +graphics opengl + +dim 2 +species red + +difc red 3 + +color red 1 0 0 + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries 0 0 100 r +boundaries 1 0 100 r + +mol 100 red u u + +cmd @ 10 set species green +cmd @ 10 set color green 0 1 0 +cmd @ 10 set mol 100 green u u +cmd @ 20 set difc green 5 +cmd @ 50 set reaction rxn red + green -> 0 10 + + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/allostery.txt b/smoldyn-2.72-mac/examples/S95_regression/allostery.txt new file mode 100644 index 000000000..e465c1e19 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/allostery.txt @@ -0,0 +1,60 @@ +# Allostery test + +random_seed 1 + +graphics opengl_good +graphic_iter 10 +graphic_delay 0 + +dim 2 + +boundaries 0 -10 10 +boundaries 1 0 30 + +time_start 0 +time_stop 10 +time_step 0.001 + +name red +name green +name blue + +difc all 0 + +display_size all 0.8 +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 + +reaction back green -> red 10 +reaction fwd red + blue -> green + blue 10 +confspread_radius fwd 5 + +mol 1 blue -2 5 +mol 1 blue -2 10 +mol 1 blue -2 15 +mol 1 blue -2 20 +mol 1 blue -2 25 +mol 1 red 0 5 +mol 1 red 0 10 +mol 1 red 0 15 +mol 1 red 0 20 +mol 1 red 0 25 +mol 1 green 2 5 +mol 1 green 2 10 +mol 1 green 2 15 +mol 1 green 2 20 +mol 1 green 2 25 +mol 1 blue 4 5 +mol 1 blue 4 10 +mol 1 blue 4 15 +mol 1 blue 4 20 +mol 1 blue 4 25 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/bimolecularlattice.txt b/smoldyn-2.72-mac/examples/S95_regression/bimolecularlattice.txt new file mode 100644 index 000000000..30459fba8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/bimolecularlattice.txt @@ -0,0 +1,88 @@ +# Simple bouncing molecules in a 3-D system, using particles and lattice + +random_seed 1 + +graphics opengl + +dim 3 +species A B C + +color A 1 0 0 +color B 0 1 0 +color C 0 0 1 + +difc all 0.1 + +time_start 0 +time_stop 0.5 +time_step 0.001 + +boundaries 0 0 1 +boundaries 1 0 1 p +boundaries 2 0 1 p + +mol 1000 A 0.0-0.5 0.0-1.0 0.0-1.0 +mol 1000 B 0.0-0.5 0.0-1.0 0.0-1.0 +mol 1000 C 0.0-0.5 0.0-1.0 0.0-1.0 + +start_surface periodic_surface +action both all jump +polygon both edge +panel rect +1 0 0 0 1 1 +panel rect -1 0 1 0 1 1 +panel rect +2 0 0 0 1 1 +panel rect -2 0 0 1 1 1 +jump rect0 front <-> rect1 front +jump rect2 front <-> rect3 front +end_surface + +start_surface portsurf +action front all port +color front 0.6 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect -0 0.5 0 0 1 1 +end_surface + +start_surface reflective_surface +action front all reflect +color front 0.2 0 0 0.5 +color back 0 0 0 +polygon both face +panel rect +0 0 0 0 1 1 +#panel rect -0 1 0 0 1 1 +end_surface + +reaction fwd A + B -> C 0.01 +reaction back C -> A + B 20.0 + +#reaction_representation fwd lattice + lattice -> particle + +start_port testport +surface portsurf +face front +end_port + +start_lattice testlattice +type nsv +port testport +boundaries 0 0 1 +boundaries 1 0 1 p +boundaries 2 0 1 p +lengthscale 0.05 0.05 0.05 +species all +make_particle back all +reactions all +mol 1000 A 0.5-1.0 0.0-1.0 0.0-1.0 +mol 1000 B 0.5-1.0 0.0-1.0 0.0-1.0 +mol 1000 C 0.5-1.0 0.0-1.0 0.0-1.0 +end_lattice + +ifdefine OUTFILE + output_files OUTFILE + cmd n 100 molcountspace A 0 0 1 20 0 1 0 1 500 stdout + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/bounce2.txt b/smoldyn-2.72-mac/examples/S95_regression/bounce2.txt new file mode 100644 index 000000000..61259364b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/bounce2.txt @@ -0,0 +1,35 @@ +# Simple bouncing molecules in a 2-D system + +random_seed 1 + +graphics opengl + +dim 2 +species red +species green + +difc red 3 +difc green 1 + +color red 1 0 0 +color green 0 1 0 + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries 0 0 100 r +boundaries 1 0 100 r + +mol 20 red u u +mol 8 green 80 40 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/bounds1.txt b/smoldyn-2.72-mac/examples/S95_regression/bounds1.txt new file mode 100644 index 000000000..0f11bcdbf --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/bounds1.txt @@ -0,0 +1,35 @@ +# Demonstration of absorbing, periodic, and reflective boundaries + +random_seed 1 + +graphics opengl + +dim 2 +species red green + +difc red 3 +difc green 3 + +color red red +color green green + +time_start 0 +time_stop 20 +time_step 0.01 + +low_wall 0 0 a +high_wall 0 100 r +boundaries 1 0 100 p + +mol 300 red u u +mol 30 green 50 5 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/bounds2.txt b/smoldyn-2.72-mac/examples/S95_regression/bounds2.txt new file mode 100644 index 000000000..1f00879f3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/bounds2.txt @@ -0,0 +1,60 @@ +# Periodic boundaries with surfaces + +random_seed 1 + +graphics opengl +graphic_iter 10 + +dim 2 +species A B C + +difc A 1 +difc B 1 +difc C 1 + +color A red +color B green +color C blue + +time_start 0 +time_stop 200 +time_step 0.1 + +boundaries 0 0 100 +boundaries 1 0 100 + +mol 200 A 10 50 +mol 200 B 90 50 + +start_surface ball +action both all reflect +color both 0 0.5 0 +thickness 1 +panel sphere 50 50 20 50 +end_surface + +start_surface sides +action front all jump +action back all reflect +color front 0.2 0 0 +color back 0 0 0.5 +thickness 1 +panel rect +0 0 0 100 r1 +panel rect -0 100 0 100 r2 +panel rect +1 0 0 100 r3 +panel rect -1 0 100 100 r4 +jump r1 front <-> r2 front +jump r3 front <-> r4 front +end_surface + +reaction revrxn C -> A + B 0.2 +product_placement revrxn x 0.2 +reaction fwdrxn A + B -> C 1 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/branch.txt b/smoldyn-2.72-mac/examples/S95_regression/branch.txt new file mode 100644 index 000000000..f5ad5cb94 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/branch.txt @@ -0,0 +1,87 @@ +# Quantitative test of diffusion on 3D surfaces +# units are nanometer and milliseconds + +random_seed 1 + +define NMOL 1000 + +define V0B -450 -180 0 +define V0F -450 -180 100 +define V1B 150 60 0 +define V1F 150 60 100 +define V2B 450 180 0 +define V2F 450 180 100 +define V3B 450 -60 0 +define V3F 450 -60 100 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z 0 100 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 5 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 + +panel tri V0F V0B V1F t1 +panel tri V0B V1B V1F t2 +panel tri V1F V1B V2F t3 +panel tri V1B V2B V2F t4 +panel tri V1F V1B V3F t5 +panel tri V1B V3B V3F t6 + +neighbors t1 t2 t3 t5 +neighbors t2 t1 t3 t4 t5 t6 +neighbors t3 t1 t2 t4 t5 t6 +neighbors t4 t2 t3 t5 t6 +neighbors t5 t1 t2 t3 t4 t6 +neighbors t6 t2 t3 t4 t5 + +end_surface + + +surface_mol NMOL red(up) surf1 tri t2 0 0 50 +surface_mol NMOL green(up) surf1 tri t2 0 0 50 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +cmd @ 1 set difc green(all) 0 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/cmdmanipulate.txt b/smoldyn-2.72-mac/examples/S95_regression/cmdmanipulate.txt new file mode 100644 index 000000000..bcd8718b2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/cmdmanipulate.txt @@ -0,0 +1,77 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate manipulation commands + +random_seed 1 + +graphics opengl_good +graphic_iter 1 +graphic_delay 10 +accuracy 5 + +dim 3 +species red green blue black pink + +time_start 0 +time_stop 300 +time_step 0.1 + +cmd @ 10 pointsource red 100 30 50 50 +cmd @ 20 pointsource green 100 60 60 50 +cmd @ 30 volumesource blue 100 10 100 10 100 20 20 +cmd @ 40 killmol red +cmd @ 50 pointsource black 1 50 50 50 +cmd @ 60 killmolprob green 0.7 +cmd @ 70 equilmol blue red 0.9 +cmd @ 80 replacexyzmol pink 50 50 50 +cmd @ 90 replacevolmol red black 0.9 0 100 50 100 0 100 +cmd i 100 110 0.1 modulatemol black red 1 0 +cmd @ 120 react1 red rxn +cmd @ 130 react1 black rxn +cmd @ 150 volumesource red 200 0 100 0 100 0 100 +cmd @ 160 fixmolcount red 250 +cmd @ 170 fixmolcountonsurf blue(up) 50 sphere +cmd @ 180 fixmolcountonsurf blue(up) 20 sphere +cmd @ 190 settimestep 0.5 + +difc red 1 +difc green 1 +difc blue 1 +color red(all) 1 0 0 +color green 0 1 0 +color blue(all) 0 0 1 +color black 0 0 0 +color pink 1 0.5 0.5 +display_size all(all) 2 +display_size black 5 +display_size pink 5 + +boundaries 0 0 100 +boundaries 1 0 100 +boundaries 2 0 100 + +start_surface walls +action both all reflect +polygon both none +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +end_surface + +start_surface sphere +action both all reflect +polygon both edge +panel sph 30 30 30 20 10 10 +end_surface + +reaction rxn red -> 0 0.02 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/cmdprobability.txt b/smoldyn-2.72-mac/examples/S95_regression/cmdprobability.txt new file mode 100644 index 000000000..cb99d93ea --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/cmdprobability.txt @@ -0,0 +1,36 @@ +# Simulation file of basic diffusion and reaction +# This file is used to test and demonstrate manipulation commands + +random_seed 1 +graphics opengl_good + +dim 2 +boundaries x 0 100 r +boundaries y 0 100 r + +species red blue + +time_start 0 +time_stop 150 +time_step 0.05 + +output_files stdout + + +difc red 1 +color red red +color blue blue +display_size all 1 + +mol 1000 red u u + +cmd @ 50 killmolprob red (x+y)/200 +cmd @ 100 replacemol red blue (100-y)/100 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/compartlogic.txt b/smoldyn-2.72-mac/examples/S95_regression/compartlogic.txt new file mode 100644 index 000000000..b2a5f92a5 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/compartlogic.txt @@ -0,0 +1,87 @@ +# Demonstration of compartments +# This file shows a compartment comprised with logic + +random_seed 1 + +graphics opengl + +dim 2 +species red green blue +boxsize 20 + +difc all 3 + +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 +display_size all 3 + +time_start 0 +time_stop 10 +time_step 0.01 + +boundaries 0 0 100 +boundaries 1 0 100 +frame_thickness 0 + + +start_surface walls +action both all r +color both 0 0 0 +panel r +0 0 0 100 +panel r -0 100 0 100 +panel r +1 0 0 100 +panel r -1 0 100 100 +end_surface + +start_surface left +action both all reflect +color both 0.6 0.6 0.6 +thickness 1 +panel s 40 50 30 30 +end_surface + +start_surface right +action both all reflect +color both 0 0 0 +thickness 1 +panel s 60 50 30 30 +end_surface + + +start_compartment left +surface left +point 30 50 +end_compartment + +start_compartment right +surface right +point 70 50 +end_compartment + +start_compartment intersection +compartment equal left +compartment and right +end_compartment + +start_compartment either +compartment equal left +compartment xor right +end_compartment + +start_compartment outside +compartment equalnot left +compartment andnot right +end_compartment + +compartment_mol 500 red intersection +compartment_mol 500 green either +compartment_mol 500 blue outside + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/compartrxn.txt b/smoldyn-2.72-mac/examples/S95_regression/compartrxn.txt new file mode 100644 index 000000000..46e44f798 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/compartrxn.txt @@ -0,0 +1,70 @@ +# Demonstration of compartments + +random_seed 1 + +graphics opengl + +dim 2 +species red green blue + +difc red 3 +difc green 0 +difc blue 3 + +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 +display_size red 3 +display_size green 5 +display_size blue 3 + +time_start 0 +time_stop 10 +time_step 0.01 + +boundaries 0 0 100 +boundaries 1 0 100 +frame_thickness 0 + + +start_surface walls +action both all r +color both 0 0 0 +panel r +0 0 0 100 +panel r -0 100 0 100 +panel r +1 0 0 100 +panel r -1 0 100 100 +end_surface + +start_surface surf +action both red reflect +action both blue transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 1 +panel s 50 50 20 30 +panel s 50 50 30 30 +end_surface + +start_compartment middle +surface surf +point 50 75 +point 50 25 +point 75 50 +point 25 50 +end_compartment + +reaction compartment=middle r0 0 -> red 0.01 +reaction compartment=middle r1 blue -> 0 0.5 +reaction compartment=middle r2 blue + blue -> green 1 +reaction r3 red -> 0 0.1 + +mol 500 blue u u + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/crowding.txt b/smoldyn-2.72-mac/examples/S95_regression/crowding.txt new file mode 100644 index 000000000..2c38e61fb --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/crowding.txt @@ -0,0 +1,38 @@ +# Crowding test + +random_seed 1 + +graphics opengl_good +#tiff_name crowdimages/image +#tiff_iter 5 +#tiff_max 200 + +dim 2 + +boundaries 0 0 20 p +boundaries 1 0 20 p + +time_start 0 +time_stop 10 +time_step 0.005 + +species red + +difc all(all) 1 + +display_size all(all) 0.5 +color red(all) 1 0 0 + +reaction rxn1 red + red -> red + red +binding_radius rxn1 1 +product_placement rxn1 bounce 1.1 + +mol 300 red u u + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/diffa.txt b/smoldyn-2.72-mac/examples/S95_regression/diffa.txt new file mode 100644 index 000000000..bd6a85813 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/diffa.txt @@ -0,0 +1,37 @@ +# Test of anisotropic diffusion rate + +random_seed 1 + +graphics opengl +graphic_iter 10 + +dim 3 +species red green +boxsize 200 + +difm red 1 0 0 0 0 0 0 0 2 +difm green 1 2 3 2 0 4 3 4 1 + +color red 1 0 0 +color green 0 1 0 + +time_start 0 +time_stop 10 +time_step 0.1 + +boundaries 0 -100 100 t +boundaries 1 -100 100 t +boundaries 2 -100 100 t + +mol 1000 red 0 0 0 +mol 1000 green 0 0 0 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/diffuse2b.txt b/smoldyn-2.72-mac/examples/S95_regression/diffuse2b.txt new file mode 100644 index 000000000..d576d0d0a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/diffuse2b.txt @@ -0,0 +1,57 @@ +# Test of diffusion on surfaces +# This requires Smoldyn version 2.01 to run + +graphics opengl +random_seed 1 + +dim 2 +species red + +difc red(all) 3 + +color red(all) 1 0 0 +display_size red(all) 5 + +time_start 0 +time_stop 10 +time_step 0.01 + +boundaries 0 0 100 +boundaries 1 0 100 +frame_thickness 0 + +start_surface surf1 +color both black +panel rect +0 20 20 30 r1 +panel rect +1 20 20 30 r2 +panel tri 10 10 20 20 t1 +panel tri 10 10 20 10 t2 +panel tri 20 10 30 10 t3 +neighbors r1 r2 t1 +neighbors r2 r1 t1 +neighbors t1 r1 r2 t2 +neighbors t2 t1 t3 +neighbors t3 t2 + +panel cyl 20 60 30 60 5 c1 +panel hemi 20 60 5 1 0 20 h1 +panel hemi 30 60 5 -1 0 20 h2 +panel disk 30 60 5 1 0 d1 +neighbors c1 h1 h2 d1 +neighbors h1 c1 +neighbors h2 c1 d1 +neighbors d1 h2 c1 + +end_surface + +surface_mol 100 red(up) surf1 all all + +text_display red(all) + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/diffuse2c.txt b/smoldyn-2.72-mac/examples/S95_regression/diffuse2c.txt new file mode 100644 index 000000000..6d6317f15 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/diffuse2c.txt @@ -0,0 +1,68 @@ +# Test of diffusion on surfaces +# This requires Smoldyn version 2.01 to run + +graphics opengl +random_seed 1 + +dim 2 +species red + +difc red(all) 3 + +color red(all) 1 0 0 +display_size red(all) 5 + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries 0 0 100 +boundaries 1 0 100 +frame_thickness 0 + +start_surface surf1 +color both black +neighbor_action hop + +panel rect +0 20 20 20 r1 +panel rect +1 20 30 30 r2 +panel tri 40 20 60 40 t1 +panel sphere 60 44 5 20 s1 +neighbors r1 r2 +neighbors r2 r1 t1 +neighbors t1 r2 s1 +neighbors s1 t1 + +panel cyl 20 60 30 60 5 c1 +panel hemi 20 60 5 1 0 20 h1 +panel hemi 30 60 5 -1 0 20 h2 +panel disk 25 60 5 1 0 d1 +panel disk 30 60 5 0 1 d2 +neighbors c1 h1 h2 d1 +neighbors h1 c1 +neighbors h2 c1 d2 +neighbors d1 h2 c1 d2 +neighbors d2 d1 h2 + +#panel tri 20 10 30 10 t1 +#panel tri 20 15 20 25 t2 +#panel tri 25 15 35 25 t3 +#panel sphere 70 20 10 20 +#panel hemi 70 40 5 1 0 20 +#panel hemi 75 40 5 -1 -1 20 +#panel disk 75 60 5 1 0 +#panel disk 85 60 5 -1 -1 + +end_surface + +surface_mol 100 red(up) surf1 all all + +text_display red(all) + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/diffuse3b.txt b/smoldyn-2.72-mac/examples/S95_regression/diffuse3b.txt new file mode 100644 index 000000000..8f8501d1d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/diffuse3b.txt @@ -0,0 +1,74 @@ +# Test of diffusion on surfaces + +graphics opengl +random_seed 1 + +dim 3 +species red + +difc red(all) 3 + +color red(all) 1 0 0 +display_size red(all) 5 + +time_start 0 +time_stop 100 +time_step 0.01 + +boundaries 0 0 100 +boundaries 1 0 100 +boundaries 2 0 100 +frame_thickness 0 + +start_surface surf1 +color both black +polygon both edge +panel rect +0 20 20 20 10 10 r1 +panel rect -0 30 20 20 10 10 r2 +panel rect +1 20 20 20 10 10 r3 +panel rect -1 20 30 20 10 10 r4 +panel rect +2 20 20 20 10 10 r5 +panel rect -2 20 20 30 10 10 r6 +neighbors r1 r3 r4 r5 r6 +neighbors r2 r3 r4 r5 r6 +neighbors r3 r1 r2 r5 r6 +neighbors r4 r1 r2 r5 r6 +neighbors r5 r1 r2 r3 r4 +neighbors r6 r1 r2 r3 r4 + +panel rect +2 40 20 50 10 10 r7 +panel tri 40 30 50 50 30 50 45 40 50 t1 +panel tri 40 30 50 50 30 50 45 35 55 t2 +panel tri 40 30 50 50 30 50 45 35 45 t3 +neighbors r7 t1 t2 t3 +neighbors t1 r7 t2 t3 +neighbors t2 r7 t1 t3 +neighbors t3 r7 t1 t2 + +panel cyl 20 60 70 30 60 70 5 10 5 c1 +panel hemi 20 60 70 5 1 0 0 10 5 h1 +panel hemi 30 60 70 -5 -1 0 0 10 5 h2 +neighbors c1 h1 h2 +neighbors h1 c1 +neighbors h2 c1 + +panel cyl 50 60 10 60 60 10 5 10 5 c2 +panel disk 50 60 10 5 1 0 0 10 d1 +panel disk 60 60 10 5 1 0 0 10 d2 +neighbors c2 d1 d2 +neighbors d1 c2 +neighbors d2 c2 + +end_surface + +surface_mol 100 red(up) surf1 all all + +text_display red(all) + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/drift.txt b/smoldyn-2.72-mac/examples/S95_regression/drift.txt new file mode 100644 index 000000000..043c93c72 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/drift.txt @@ -0,0 +1,42 @@ +# Test of diffusion + drift + +random_seed 1 + +graphics opengl +graphic_iter 10 + +dim 3 +species red green blue +boxsize 200 + +difc red 10 +difc green 10 +difc blue 10 + +drift red 0 0 0 +drift green 1 0 0 +drift blue -1 2 0 + +color red red +color green green +color blue blue + +time_start 0 +time_stop 100 +time_step 0.1 + +boundaries 0 -100 100 t +boundaries 1 -100 100 t +boundaries 2 -100 100 t + +mol 1000 red 0 0 0 +mol 1000 green 0 0 0 +mol 1000 blue 0 0 0 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/dumbbell.txt b/smoldyn-2.72-mac/examples/S95_regression/dumbbell.txt new file mode 100644 index 000000000..d348d1901 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/dumbbell.txt @@ -0,0 +1,86 @@ +# Demonstration of jumping surfaces, used to create holes in spheres +# File was written by Alexandra Jilkine and modified by Steve Andrews + +random_seed 1 + +graphics opengl +graphic_iter 10 + +dim 3 +species U + +difc U(back) 1 +difc U(soln) 100 +color U(back) 1 0 0 +color U(soln) 0 1 0.5 + +molecule_lists list1 list2 +mol_list U(soln) list1 +mol_list U(back) list2 + +display_size U(all) 5 + +time_start 0 +time_stop 10 +time_step 0.002 + +boundaries 0 -20 20 +boundaries 1 -10 10 +boundaries 2 -10 10 + +frame_thickness 0 + +start_surface dumbbell +action both U reflect +color both 0.5 0.5 0.5 +polygon both edge +rate U bsoln back 0 # enable to see surface diffusion +rate U back bsoln 10 +panel cyl -5.1 0 0 5.1 0 0 1 30 30 c1 +panel sph -10 0 0 5 30 30 s1 +panel sph 10 0 0 5 30 30 s2 +neighbors c1 s1 +neighbors c1 s2 +end_surface + + +start_surface jumpsurface +action both all jump +color both 0 0 1 +polygon both edge +panel disk -5.2 0 0 1 1 0 0 10 d1a +panel disk -4.9 0 0 1 1 0 0 10 d1b +panel disk 4.9 0 0 1 -1 0 0 10 d2a +panel disk 5.2 0 0 1 -1 0 0 10 d2b +jump d1a back <-> d1b front +jump d2a front <-> d2b back +end_surface + + +start_compartment left +surface dumbbell +point -10 0 0 +end_compartment + +start_compartment middle +surface dumbbell +point 0 0.5 0.5 +end_compartment + +start_compartment right +surface dumbbell +point 10 0 0 +end_compartment + + +compartment_mol 500 U(solution) left + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/emitter1.txt b/smoldyn-2.72-mac/examples/S95_regression/emitter1.txt new file mode 100644 index 000000000..44cbc9e56 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/emitter1.txt @@ -0,0 +1,42 @@ +# Simple bouncing molecules with surfaces +# units microns and seconds + +random_seed 1 + +graphics opengl +graphic_iter 1 + +dim 3 +species red +boxsize 1 + +difc red 3 + +color red 1 0 0 +display_size red 1 +frame_thickness 0 + +time_start 0 +time_stop 10 +time_step 0.1 + +boundaries 0 -10 10 +boundaries 1 -10 10 +boundaries 2 -10 10 + +start_surface bounds +unbounded_emitter front red 1 -4.5 0 0 +color both 0.5 0.5 0.5 +polygon both edge +read_file sphere.txt +end_surface + +cmd e pointsource red 50 -4.5 0 0 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/hemisphere.txt b/smoldyn-2.72-mac/examples/S95_regression/hemisphere.txt new file mode 100644 index 000000000..afab851d1 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/hemisphere.txt @@ -0,0 +1,74 @@ +# Quantitative test of diffusion on 3D surfaces +# units are nanometer and milliseconds + +random_seed 1 +define NMOL 2000 + +define VMOL 60 10 445 +#define VMOL 0 0 450 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z -500 500 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 4 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 +panel hemisphere 0 0 0 450 0 0 -1 20 10 hemi1 +#panel cylinder 0 0 0 0 0 -1 450 20 1 cyl1 +panel hemisphere 0 0 0 450 0 0 1 20 10 hemi2 +neighbors hemi1 hemi2 +neighbors hemi2 hemi1 + +#neighbors hemi1 cyl1 +#neighbors cyl1 hemi1 hemi2 +#neighbors hemi2 cyl1 +end_surface + +surface_mol NMOL red(up) surf1 hemisphere hemi1 VMOL +surface_mol NMOL green(up) surf1 hemisphere hemi1 VMOL + +cmd @ 1 set difc green(all) 0 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/lotvolt.txt b/smoldyn-2.72-mac/examples/S95_regression/lotvolt.txt new file mode 100644 index 000000000..574fdac4c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/lotvolt.txt @@ -0,0 +1,45 @@ +# Simulation file for Lotka-Voltera reaction + +random_seed 1 + +graphics opengl +graphic_iter 5 + +dim 3 +species rabbit fox + +boundaries 0 -100 100 p +boundaries 1 -100 100 p +boundaries 2 -10 10 p + +time_start 0 +time_stop 1 +time_step 0.001 + +color rabbit red +color fox green +display_size rabbit 2 +display_size fox 3 + +molecule_lists rlist flist +mol_list rabbit rlist +mol_list fox flist +molperbox 1 + +difc all 100 +reaction r1 rabbit -> rabbit + rabbit 10 +reaction r2 rabbit + fox -> fox + fox 8000 +reaction r3 fox -> 0 10 + +mol 1000 rabbit u u u +mol 1000 fox u u u + +text_display time rabbit fox + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/lrm.bngl b/smoldyn-2.72-mac/examples/S95_regression/lrm.bngl new file mode 100644 index 000000000..c25eb44e8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/lrm.bngl @@ -0,0 +1,40 @@ +# BioNetGen file, run in Smoldyn with surfacestatessim.txt + +setOption("SpeciesLabel","HNauty") + +begin model +begin parameters + krl_on 20 + krl_off 0.005 + krm_on 10 + krm_off 0.1 + k_phos 1 + k_unphos 0.01 +end parameters + +begin molecule types + L(l2r) + R(r2l,r2m) + M(m2r,psite~u~p) +end molecule types + +begin seed species + L(l2r) 0 + R(r2l,r2m) 0 + M(m2r,psite~u) 0 +end seed species + +begin reaction rules + L(l2r) + R(r2l) <-> L(l2r!1).R(r2l!1) krl_on,krl_off + R(r2m) + M(m2r) <-> R(r2m!1).M(m2r!1) krm_on,krm_off + R(r2l!+,r2m!1).M(m2r!1,psite~u) -> R(r2l!+,r2m!1).M(m2r!1,psite~p) k_phos + M(psite~p) -> M(psite~u) k_unphos +end reaction rules + +begin observables + Species Rbound R(r2l!+) +end observables +end model + +## actions ## +generate_network({overwrite=>1}) diff --git a/smoldyn-2.72-mac/examples/S95_regression/lrm.txt b/smoldyn-2.72-mac/examples/S95_regression/lrm.txt new file mode 100644 index 000000000..24b6190ba --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/lrm.txt @@ -0,0 +1,72 @@ +# Smoldyn configuration file to test wildcards in reactions + +define krl_on 20 +define krl_off 0.005 +define krm_on 10 +define krm_off 0.1 +define k_phos 1 +define k_unphos 0.01 + +random_seed 1 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 +boundaries y 0 100 +time_start 0 +time_stop 500 +time_step 0.05 + +# Molecular species and their properties +species L R M Mp +difc L(all) 3 +difc R(up) 0.2 +difc M(all) 2 +difc Mp(all) 1.5 +color L(all) green +color R(all) grey +color M(all) blue +color Mp(all) red +display_size all(all) 2 + +# Reactions +reaction_rule LRon L(fsoln) + R*(up) -> LR*(up) krl_on +reaction_rule LRoff LR*(up) -> L(fsoln) + R*(up) krl_off +reaction_rule RMon *R(up) + M*(bsoln) -> *RM*(up) krm_on +reaction_rule RMoff *RM*(up) -> *R(up) + M*(bsoln) krm_off +reaction_rule Mphos LRM(up) -> LRMp(up) k_phos +reaction_rule Munph *Mp(soln) -> *M(soln) k_unphos + +expand_rules all + +# Surface parameters +start_surface membrane +action all(all) both reflect +panel rect +1 0 50 100 +end_surface + +start_surface outsides +action all(all) both reflect +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +# initial molecules +surface_mol 20 R(up) membrane all all +mol 20 L 50 80 +mol 20 M 50 20 + +text_display time Mp M* LR*(all) + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/lrmsim.txt b/smoldyn-2.72-mac/examples/S95_regression/lrmsim.txt new file mode 100644 index 000000000..534f62a7e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/lrmsim.txt @@ -0,0 +1,67 @@ +# Smoldyn configuration file to run abba.bngl BioNetGen network. + +random_seed 1 + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 +boundaries y 0 100 +time_start 0 +time_stop 500 +time_step 0.05 + +# Molecular species and their properties +species L R M.1.0 M.1.1 +difc L 3 +difc R(up) 0.2 +difc M.1.0 2 +difc M.1.1 1.5 +color L(all) green +color R(all) blue +color M.1.0(all) orange +color M.1.1(all) red +display_size all(all) 2 + +# BioNetGen parameters +start_bng lrm +multiply unimolecular_rate 1 +multiply bimolecular_rate 1 +#BNG2_path ../../../source/BioNetGen/BNG2.pl +monomer_state L fsoln +monomer_state R up +monomer_state M bsoln +expand_rules lrm.bngl +read_file lrm.net +end_bng + +# Surface parameters +start_surface membrane +action both all(all) reflect +panel rect +1 0 50 100 +end_surface + +start_surface outsides +action both all(all) reflect +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +# initial molecules +surface_mol 20 R(up) membrane all all +mol 20 L 50 80 +mol 20 M.1.0 50 20 + +text_display time M.1.1 M* Rbound(all) + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/molecule.txt b/smoldyn-2.72-mac/examples/S95_regression/molecule.txt new file mode 100644 index 000000000..fbdb348b5 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/molecule.txt @@ -0,0 +1,49 @@ +# Demonstration of a few molecule statements +# This starts in pause mode; press space to unpause + +random_seed 1 + +graphics opengl + +dim 3 + +species red +species green +species blue +species yellow +species magenta +species cyan + +color red red +color green green +color blue blue +color yellow yellow +color magenta magenta +color cyan cyan + +difc all 3 + +time_start 0 +time_stop 10 +time_step 0.01 + +boundaries 0 -50 50 r +boundaries 1 -50 50 r +boundaries 2 -50 50 r + +mol 50 red 0 0 0 +mol 50 green -50--40 -50-0 -50-50 +mol 50 blue 30-40 50 u +mol 50 yellow u 10--10 u +mol 50 magenta 20-20 u 40 +mol 50 cyan 40 40 -40 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/polymer_end.txt b/smoldyn-2.72-mac/examples/S95_regression/polymer_end.txt new file mode 100644 index 000000000..1b331be5f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/polymer_end.txt @@ -0,0 +1,72 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, one unit at a time + +define FWDRATE 20 +define REVRATE 0.1 + +# Graphical output +graphics opengl_good + +random_seed 1 + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 110 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Surfaces +start_surface walls +action all both reflect +color both black +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface circle +action all both reflect +color both black +panel sphere 50 50 15 30 +end_surface + +# Reactions + +reaction_rule rxn1 A + A <-> AA 2*FWDRATE REVRATE +reaction_rule rxn2 *AA + A <-> *AAA FWDRATE REVRATE + +expand_rules on-the-fly + +# This could also be represented with the sole rule * + A <-> *A. However, that has +# the same reaction rate for all reactions. Here, the monomer association reaction +# is twice as fast, working on the assumption that its association can happen in either +# of two ways, which makes it consistent with tbe BioNetGen model of the same name. + +# initial molecules +mol 1000 A u u + +text_display time A + +cmd B killmolinsphere all circle + +cmd @ 100 diagnostics all + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +else + cmd N 1000 molcountheader stdout + cmd N 1000 molcount stdout +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/polymer_mid.txt b/smoldyn-2.72-mac/examples/S95_regression/polymer_mid.txt new file mode 100644 index 000000000..e1027eccf --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/polymer_mid.txt @@ -0,0 +1,51 @@ +# Smoldyn configuration file to test wildcards in reactions +# This file simulates polymerization, where any two polymers can join end-to-end, +# or any polymer can divide at any place. + +random_seed 1 + +define FWDRATE 10*2 +define REVRATE 0.01 + +# the forward reaction rate is multiplied by 2 because the wildcards only consider a +# single possible bond with a reaction, whereas the reaction allows two possible bonds, +# which are on the left and right sides of the first reactant. + +# Graphical output +graphics opengl_good + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 110 +time_step 0.01 + +# Molecular species and their properties +species A +difc A 1 +color A red +display_size A 1 + +# Reactions +reaction_rule rxn * + * <-> ** FWDRATE REVRATE + +expand_rules on-the-fly + +# initial molecules +mol 200 A u u + +text_display time A + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +else + cmd N 1000 molcountheader stdout + cmd N 1000 molcount stdout + cmd @ 100 diagnostics all +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/profile3_b.txt 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b/smoldyn-2.72-mac/examples/S95_regression/profile3_b_nb.txt new file mode 100644 index 000000000..2e74691bc --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/profile3_b_nb.txt @@ -0,0 +1,420 @@ +neighbors tri780 t:tri919 t:tri800 b:tri718 b:tri654 t:tri920 t:tri870 t:tri765 b:tri781 b:tri669 b:tri655 t:tri799 b:tri740 b:tri717 +neighbors tri718 t:tri800 b:tri780 b:tri654 b:tri614 b:tri781 b:tri669 b:tri655 t:tri799 b:tri740 b:tri717 b:tri615 +neighbors tri654 b:tri780 b:tri718 b:tri614 b:tri511 b:tri481 b:tri781 b:tri669 b:tri655 b:tri585 b:tri485 b:tri482 b:tri717 b:tri615 +neighbors tri614 b:tri718 b:tri654 b:tri511 b:tri481 b:tri655 b:tri585 b:tri485 b:tri482 b:tri717 b:tri615 b:tri649 b:tri510 +neighbors tri511 b:tri654 b:tri614 b:tri481 b:tri406 b:tri655 b:tri585 b:tri485 b:tri482 b:tri615 b:tri649 b:tri510 b:tri453 b:tri405 +neighbors tri481 b:tri654 b:tri614 b:tri511 b:tri406 b:tri320 b:tri321 b:tri655 b:tri585 b:tri485 b:tri482 b:tri373 b:tri322 b:tri510 b:tri453 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b:tri749 t:tri750 t:tri844 t:tri904 t:tri905 +neighbors tri869 b:tri753 t:tri754 t:tri917 t:tri918 t:tri985 b:tri733 t:tri868 t:tri940 t:tri941 t:tri750 t:tri844 t:tri904 t:tri905 +neighbors tri940 t:tri917 t:tri918 t:tri985 t:tri868 t:tri869 t:tri941 t:tri1027 t:tri750 t:tri844 t:tri904 t:tri905 t:tri961 t:tri962 +neighbors tri941 t:tri917 t:tri918 t:tri985 t:tri986 t:tri1022 t:tri869 t:tri940 t:tri1027 t:tri1028 t:tri905 t:tri961 t:tri962 +neighbors tri1027 t:tri985 t:tri986 t:tri1022 t:tri940 t:tri941 t:tri1028 t:tri1029 t:tri1078 t:tri905 t:tri961 t:tri962 t:tri1014 t:tri1015 +neighbors tri1028 t:tri985 t:tri986 t:tri1022 t:tri1023 t:tri1082 t:tri941 t:tri1027 t:tri1029 t:tri1078 t:tri962 t:tri1014 t:tri1015 +neighbors tri1029 t:tri1022 t:tri1023 t:tri1082 t:tri1083 t:tri1109 t:tri1027 t:tri1028 t:tri1078 t:tri1079 t:tri962 t:tri1014 t:tri1015 +neighbors tri1078 t:tri1082 t:tri1083 t:tri1109 t:tri1027 t:tri1028 t:tri1029 t:tri1079 t:tri1088 t:tri962 t:tri1014 t:tri1015 t:tri1056 t:tri1057 +neighbors tri1079 t:tri1082 t:tri1083 t:tri1109 t:tri1110 t:tri1098 t:tri1029 t:tri1078 t:tri1088 t:tri1087 t:tri1015 t:tri1056 t:tri1057 +neighbors tri1088 t:tri1109 t:tri1110 t:tri1098 t:tri1078 t:tri1079 t:tri1087 t:tri1073 t:tri1015 t:tri1056 t:tri1057 t:tri1043 t:tri1042 +neighbors tri1087 t:tri1109 t:tri1110 t:tri1098 t:tri1097 t:tri1038 t:tri1079 t:tri1088 t:tri1073 t:tri1040 t:tri1039 t:tri1057 t:tri1043 t:tri1042 +neighbors tri1073 t:tri1098 t:tri1097 t:tri1038 t:tri1088 t:tri1087 t:tri1040 t:tri1039 t:tri1057 t:tri1043 t:tri1042 t:tri1041 +neighbors tri1040 t:tri1098 t:tri1097 t:tri1038 t:tri1087 t:tri1073 t:tri1039 t:tri914 t:tri1042 t:tri1041 t:tri980 t:tri979 +neighbors tri1039 t:tri1098 t:tri1097 t:tri1038 t:tri1037 t:tri1036 t:tri912 t:tri1087 t:tri1073 t:tri1040 t:tri914 t:tri913 t:tri1041 t:tri980 t:tri979 +neighbors tri914 t:tri1038 t:tri1037 t:tri1036 t:tri912 t:tri1040 t:tri1039 t:tri913 t:tri737 t:tri1041 t:tri980 t:tri979 t:tri867 t:tri866 +neighbors tri913 t:tri1038 t:tri1037 t:tri1036 t:tri912 t:tri911 t:tri693 t:tri1039 t:tri914 t:tri737 t:tri736 t:tri979 t:tri867 t:tri866 +neighbors tri737 t:tri912 t:tri911 t:tri693 t:tri914 t:tri913 t:tri736 b:tri591 t:tri979 t:tri867 t:tri866 t:tri725 b:tri724 +neighbors tri736 t:tri912 t:tri911 t:tri693 t:tri692 b:tri691 b:tri539 t:tri913 t:tri737 b:tri591 b:tri590 t:tri866 t:tri725 b:tri724 +neighbors tri750 b:tri732 b:tri733 t:tri868 t:tri869 t:tri940 b:tri620 b:tri749 t:tri844 t:tri904 t:tri905 b:tri731 t:tri826 t:tri827 +neighbors tri844 t:tri868 t:tri869 t:tri940 b:tri749 t:tri750 t:tri904 t:tri905 b:tri731 t:tri826 t:tri827 t:tri882 t:tri883 +neighbors tri904 t:tri868 t:tri869 t:tri940 t:tri750 t:tri844 t:tri905 t:tri961 t:tri827 t:tri882 t:tri883 t:tri884 +neighbors tri905 t:tri868 t:tri869 t:tri940 t:tri941 t:tri1027 t:tri750 t:tri844 t:tri904 t:tri961 t:tri962 t:tri883 t:tri884 +neighbors tri961 t:tri940 t:tri941 t:tri1027 t:tri904 t:tri905 t:tri962 t:tri1014 t:tri883 t:tri884 t:tri995 t:tri996 +neighbors tri962 t:tri940 t:tri941 t:tri1027 t:tri1028 t:tri1029 t:tri1078 t:tri905 t:tri961 t:tri1014 t:tri1015 t:tri884 t:tri995 t:tri996 +neighbors tri1014 t:tri1027 t:tri1028 t:tri1029 t:tri1078 t:tri961 t:tri962 t:tri1015 t:tri1056 t:tri884 t:tri995 t:tri996 t:tri997 +neighbors tri1015 t:tri1027 t:tri1028 t:tri1029 t:tri1078 t:tri1079 t:tri1088 t:tri962 t:tri1014 t:tri1056 t:tri1057 t:tri996 t:tri997 +neighbors tri1056 t:tri1078 t:tri1079 t:tri1088 t:tri1014 t:tri1015 t:tri1057 t:tri1043 t:tri996 t:tri997 t:tri1013 t:tri1012 +neighbors tri1057 t:tri1078 t:tri1079 t:tri1088 t:tri1087 t:tri1073 t:tri1015 t:tri1056 t:tri1043 t:tri1042 t:tri997 t:tri1013 t:tri1012 +neighbors tri1043 t:tri1088 t:tri1087 t:tri1073 t:tri1056 t:tri1057 t:tri1042 t:tri1041 t:tri980 t:tri997 t:tri1013 t:tri1012 t:tri1001 t:tri1000 +neighbors tri1042 t:tri1088 t:tri1087 t:tri1073 t:tri1040 t:tri1057 t:tri1043 t:tri1041 t:tri980 t:tri1012 t:tri1001 t:tri1000 +neighbors tri1041 t:tri1073 t:tri1040 t:tri1039 t:tri914 t:tri1043 t:tri1042 t:tri980 t:tri979 t:tri1012 t:tri1001 t:tri1000 +neighbors tri980 t:tri1040 t:tri1039 t:tri914 t:tri1043 t:tri1042 t:tri1041 t:tri979 t:tri867 t:tri1012 t:tri1001 t:tri1000 t:tri900 t:tri899 +neighbors tri979 t:tri1040 t:tri1039 t:tri914 t:tri913 t:tri737 t:tri1041 t:tri980 t:tri867 t:tri866 t:tri1000 t:tri900 t:tri899 +neighbors tri867 t:tri914 t:tri913 t:tri737 t:tri980 t:tri979 t:tri866 t:tri725 t:tri1000 t:tri900 t:tri899 t:tri743 t:tri742 +neighbors tri866 t:tri914 t:tri913 t:tri737 t:tri736 b:tri591 t:tri979 t:tri867 t:tri725 b:tri724 t:tri899 t:tri743 t:tri742 +neighbors tri725 t:tri737 t:tri736 b:tri591 t:tri867 t:tri866 b:tri724 b:tri562 t:tri899 t:tri743 t:tri742 b:tri567 b:tri566 +neighbors tri826 b:tri749 t:tri750 t:tri844 b:tri730 b:tri731 t:tri827 t:tri882 b:tri651 b:tri778 t:tri779 t:tri842 t:tri843 +neighbors tri827 b:tri749 t:tri750 t:tri844 t:tri904 b:tri731 t:tri826 t:tri882 t:tri883 t:tri779 t:tri842 t:tri843 +neighbors tri882 t:tri844 t:tri904 t:tri826 t:tri827 t:tri883 t:tri884 t:tri995 t:tri779 t:tri842 t:tri843 t:tri931 t:tri932 +neighbors tri883 t:tri844 t:tri904 t:tri905 t:tri961 t:tri827 t:tri882 t:tri884 t:tri995 t:tri843 t:tri931 t:tri932 +neighbors tri884 t:tri904 t:tri905 t:tri961 t:tri962 t:tri1014 t:tri882 t:tri883 t:tri995 t:tri996 t:tri843 t:tri931 t:tri932 +neighbors tri995 t:tri961 t:tri962 t:tri1014 t:tri882 t:tri883 t:tri884 t:tri996 t:tri997 t:tri1013 t:tri843 t:tri931 t:tri932 t:tri933 +neighbors tri996 t:tri961 t:tri962 t:tri1014 t:tri1015 t:tri1056 t:tri884 t:tri995 t:tri997 t:tri1013 t:tri932 t:tri933 +neighbors tri997 t:tri1014 t:tri1015 t:tri1056 t:tri1057 t:tri1043 t:tri995 t:tri996 t:tri1013 t:tri1012 t:tri932 t:tri933 +neighbors tri1013 t:tri1056 t:tri1057 t:tri1043 t:tri995 t:tri996 t:tri997 t:tri1012 t:tri1001 t:tri932 t:tri933 t:tri966 t:tri965 +neighbors tri1012 t:tri1056 t:tri1057 t:tri1043 t:tri1042 t:tri1041 t:tri980 t:tri997 t:tri1013 t:tri1001 t:tri1000 t:tri933 t:tri966 t:tri965 +neighbors tri1001 t:tri1043 t:tri1042 t:tri1041 t:tri980 t:tri1013 t:tri1012 t:tri1000 t:tri900 t:tri933 t:tri966 t:tri965 t:tri951 t:tri950 +neighbors tri1000 t:tri1043 t:tri1042 t:tri1041 t:tri980 t:tri979 t:tri867 t:tri1012 t:tri1001 t:tri900 t:tri899 t:tri965 t:tri951 t:tri950 +neighbors tri900 t:tri980 t:tri979 t:tri867 t:tri1001 t:tri1000 t:tri899 t:tri743 t:tri965 t:tri951 t:tri950 t:tri877 t:tri769 t:tri768 +neighbors tri899 t:tri980 t:tri979 t:tri867 t:tri866 t:tri725 t:tri1000 t:tri900 t:tri743 t:tri742 t:tri950 t:tri877 t:tri769 t:tri768 +neighbors tri743 t:tri867 t:tri866 t:tri725 t:tri900 t:tri899 t:tri742 b:tri567 t:tri950 t:tri877 t:tri769 t:tri768 b:tri661 b:tri660 +neighbors tri742 t:tri867 t:tri866 t:tri725 b:tri724 b:tri562 t:tri899 t:tri743 b:tri567 b:tri566 t:tri768 b:tri661 b:tri660 +neighbors tri779 b:tri730 b:tri731 t:tri826 t:tri827 t:tri882 b:tri651 b:tri778 t:tri842 t:tri843 b:tri746 t:tri784 t:tri785 +neighbors tri842 t:tri826 t:tri827 t:tri882 b:tri778 t:tri779 t:tri843 t:tri931 b:tri746 t:tri784 t:tri785 t:tri833 t:tri834 +neighbors tri843 t:tri826 t:tri827 t:tri882 t:tri883 t:tri884 t:tri995 t:tri779 t:tri842 t:tri931 t:tri932 t:tri785 t:tri833 t:tri834 +neighbors tri931 t:tri882 t:tri883 t:tri884 t:tri995 t:tri842 t:tri843 t:tri932 t:tri933 t:tri966 t:tri785 t:tri833 t:tri834 t:tri889 t:tri890 +neighbors tri932 t:tri882 t:tri883 t:tri884 t:tri995 t:tri996 t:tri997 t:tri1013 t:tri843 t:tri931 t:tri933 t:tri966 t:tri834 t:tri889 t:tri890 +neighbors tri933 t:tri995 t:tri996 t:tri997 t:tri1013 t:tri1012 t:tri1001 t:tri931 t:tri932 t:tri966 t:tri965 t:tri834 t:tri889 t:tri890 +neighbors tri966 t:tri1013 t:tri1012 t:tri1001 t:tri931 t:tri932 t:tri933 t:tri965 t:tri951 t:tri834 t:tri889 t:tri890 t:tri888 t:tri887 +neighbors tri965 t:tri1013 t:tri1012 t:tri1001 t:tri1000 t:tri900 t:tri933 t:tri966 t:tri951 t:tri950 t:tri890 t:tri888 t:tri887 +neighbors tri951 t:tri1001 t:tri1000 t:tri900 t:tri966 t:tri965 t:tri950 t:tri877 t:tri890 t:tri888 t:tri887 t:tri832 t:tri831 +neighbors tri950 t:tri1001 t:tri1000 t:tri900 t:tri899 t:tri743 t:tri965 t:tri951 t:tri877 t:tri769 t:tri768 t:tri887 t:tri832 t:tri831 +neighbors tri877 t:tri900 t:tri899 t:tri743 t:tri951 t:tri950 t:tri769 t:tri768 t:tri887 t:tri832 t:tri831 t:tri777 t:tri776 +neighbors tri769 t:tri900 t:tri899 t:tri743 t:tri950 t:tri877 t:tri768 b:tri661 t:tri831 t:tri777 t:tri776 b:tri775 +neighbors tri768 t:tri900 t:tri899 t:tri743 t:tri742 b:tri567 t:tri950 t:tri877 t:tri769 b:tri661 b:tri660 t:tri776 b:tri775 +neighbors tri784 b:tri778 t:tri779 t:tri842 b:tri745 b:tri746 t:tri785 t:tri833 b:tri706 t:tri708 t:tri710 +neighbors tri785 b:tri778 t:tri779 t:tri842 t:tri843 t:tri931 b:tri746 t:tri784 t:tri833 t:tri834 t:tri708 t:tri710 +neighbors tri833 t:tri842 t:tri843 t:tri931 t:tri784 t:tri785 t:tri834 t:tri889 t:tri708 t:tri710 t:tri712 +neighbors tri834 t:tri842 t:tri843 t:tri931 t:tri932 t:tri933 t:tri966 t:tri785 t:tri833 t:tri889 t:tri890 t:tri710 t:tri712 +neighbors tri889 t:tri931 t:tri932 t:tri933 t:tri966 t:tri833 t:tri834 t:tri890 t:tri888 t:tri710 t:tri712 t:tri711 +neighbors tri890 t:tri931 t:tri932 t:tri933 t:tri966 t:tri965 t:tri951 t:tri834 t:tri889 t:tri888 t:tri887 t:tri712 t:tri711 +neighbors tri888 t:tri966 t:tri965 t:tri951 t:tri889 t:tri890 t:tri887 t:tri832 t:tri712 t:tri711 t:tri709 +neighbors tri887 t:tri966 t:tri965 t:tri951 t:tri950 t:tri877 t:tri890 t:tri888 t:tri832 t:tri831 t:tri711 t:tri709 +neighbors tri832 t:tri951 t:tri950 t:tri877 t:tri888 t:tri887 t:tri831 t:tri777 t:tri711 t:tri709 t:tri707 +neighbors tri831 t:tri951 t:tri950 t:tri877 t:tri769 t:tri887 t:tri832 t:tri777 t:tri776 t:tri709 t:tri707 +neighbors tri777 t:tri877 t:tri769 t:tri832 t:tri831 t:tri776 b:tri775 b:tri605 t:tri709 t:tri707 b:tri704 +neighbors tri776 t:tri877 t:tri769 t:tri768 b:tri661 t:tri831 t:tri777 b:tri775 b:tri605 t:tri707 b:tri704 +neighbors tri708 b:tri745 b:tri746 t:tri784 t:tri785 t:tri833 b:tri701 b:tri703 b:tri705 b:tri706 t:tri710 t:tri712 t:tri711 t:tri709 t:tri707 b:tri704 b:tri702 +neighbors tri710 t:tri784 t:tri785 t:tri833 t:tri834 t:tri889 b:tri701 b:tri703 b:tri705 b:tri706 t:tri708 t:tri712 t:tri711 t:tri709 t:tri707 b:tri704 b:tri702 +neighbors tri712 t:tri833 t:tri834 t:tri889 t:tri890 t:tri888 b:tri701 b:tri703 b:tri705 b:tri706 t:tri708 t:tri710 t:tri711 t:tri709 t:tri707 b:tri704 b:tri702 +neighbors tri711 t:tri889 t:tri890 t:tri888 t:tri887 t:tri832 b:tri701 b:tri703 b:tri705 b:tri706 t:tri708 t:tri710 t:tri712 t:tri709 t:tri707 b:tri704 b:tri702 +neighbors tri709 t:tri888 t:tri887 t:tri832 t:tri831 t:tri777 b:tri701 b:tri703 b:tri705 b:tri706 t:tri708 t:tri710 t:tri712 t:tri711 t:tri707 b:tri704 b:tri702 +neighbors tri707 t:tri832 t:tri831 t:tri777 t:tri776 b:tri775 b:tri605 b:tri701 b:tri703 b:tri705 b:tri706 t:tri708 t:tri710 t:tri712 t:tri711 t:tri709 b:tri704 b:tri702 diff --git a/smoldyn-2.72-mac/examples/S95_regression/rafts.txt b/smoldyn-2.72-mac/examples/S95_regression/rafts.txt new file mode 100644 index 000000000..c83bf1239 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/rafts.txt @@ -0,0 +1,67 @@ +# File to test species changes at surfaces + +random_seed 1 + +graphics opengl + +dim 2 +species red green + +difc red 5 # outside raft +difc green 1 # inside raft + +color red 1 0 0 +color green 0 1 0 +display_size red 3 +display_size green 3 + +time_start 0 +time_stop 20 +time_step 0.01 + +boundaries 0 0 100 +boundaries 1 0 100 + +mol 200 red u u + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +0 0 0 100 +panel rect -0 100 0 100 +panel rect +1 0 0 100 +panel rect -1 0 100 100 +end_surface + +start_surface surf +rate red fsoln bsoln 5 green +rate green bsoln fsoln 1 red +# The concentration ratio equals the transmission coefficient ratio, +# so the latter must depend on the diffusion coefficients (i.e. the +# transmission coefficients differ because of different diffusion +# coefficients, not to make this active transport; this model is for +# passive transport). +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel sph 80 20 10 50 +panel sph 30 50 20 50 +panel sph 70 70 15 50 +end_surface + +start_compartment raft +surface surf +point 80 20 +point 30 50 +point 70 70 +end_compartment + +cmd B killmolinsphere red surf + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/rafts3D.txt b/smoldyn-2.72-mac/examples/S95_regression/rafts3D.txt new file mode 100644 index 000000000..3919d5313 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/rafts3D.txt @@ -0,0 +1,69 @@ +# File to test species changes at surfaces + +graphics opengl +random_seed 1 + +dim 3 +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 20 + +species red green + +difc red(all) 5 # outside raft +difc green(all) 1 # inside raft + +color red(all) red +color green(all) green +display_size red(all) 3 +display_size green(all) 3 + +time_start 0 +time_stop 100 +time_step 0.01 + +start_surface walls +polygon both edge +action all(all) both reflect +color both green +panel rect +x 0 0 0 100 20 +panel rect -x 100 0 0 100 20 +panel rect +y 0 0 0 100 20 +panel rect -y 0 100 0 100 20 +panel rect +z 0 0 0 100 100 +panel rect -z 0 0 20 100 100 +end_surface + + +start_surface membrane +color both grey 0.5 +thickness 1 +panel rect +z -5 -5 10 110 110 rect0 +end_surface + + +start_surface raftedge +rate red(front) fsoln bsoln 5 green +rate green(front) bsoln fsoln 1 red +# The concentration ratio equals the transmission coefficient ratio, +# so the latter must depend on the diffusion coefficients (i.e. the +# transmission coefficients differ because of different diffusion +# coefficients, not to make this active transport; this model is for +# passive transport). +color both cyan 0.5 +polygon both face +thickness 1 +panel cyl 50 50 0 50 50 20 25 20 10 +end_surface + +surface_mol 200 red(front) membrane rect rect0 90 50 10 + + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/regression.py b/smoldyn-2.72-mac/examples/S95_regression/regression.py new file mode 100644 index 000000000..b554bf97f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/regression.py @@ -0,0 +1,48 @@ +# Regression testing for Smoldyn +import os +import filecmp +import sys + +filelist=['addspecies','abba','allostery','bimolecularlattice','bounce2','bounds1','bounds2','branch', + 'cmdmanipulate','cmdprobability','compartlogic','compartrxn','crowding', + 'diffa','diffuse2b','diffuse2c','diffuse3b','drift','dumbbell', + 'emitter1','hemisphere','lrm','lrmsim','lotvolt','molecule', + 'polymer_end','polymer_mid','rafts','rafts3D','ReflectToNewSpecies', + 'structexpansion','surf1','surf2','surf3','surfaceboundjump','surfacedrift2', + 'surfacedrift3','surfacereact','stick', + 'surfacediffuse','tracking','tracking2','translatemol2','trisphere'] + +suffix=input('Enter suffix for new simulations: ') +reference=input('Enter suffix for reference simulations or "none": ') + +if reference!='none': + dirname='output_%s/' %(reference) + if not os.path.exists(dirname): + print('reference directory "%s" does not exist' %(reference)) + sys.exit() + +dirname='output_%s' %(suffix) +try: + os.makedirs(dirname) +except OSError: + if os.path.exists(dirname): + pass + else: + raise + +for filename in filelist: + filenew='output_'+suffix+'/'+filename+'_'+suffix+'_out.txt' + fileref='output_'+reference+'/'+filename+'_'+reference+'_out.txt' + string='smoldyn %s.txt --define OUTFILE=%s -tqw' %(filename,filenew) + # print('system call: %s' %(string)) + os.system(string) + if reference=='none': + print('finished %s.txt' %(filename)) + elif not os.path.exists(fileref): + print('added: %s.txt' %(filename)) + else: + same=filecmp.cmp(filenew,fileref) + if same: + print('same: %s.txt' %(filename)) + else: + print('DIFFERENT: %s.txt' %(filename)) diff --git a/smoldyn-2.72-mac/examples/S95_regression/sphere.txt b/smoldyn-2.72-mac/examples/S95_regression/sphere.txt new file mode 100644 index 000000000..174ebdbc5 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/sphere.txt @@ -0,0 +1,487 @@ +# Smoldyn surface data file automatically generated by wrl2smol +# input file: done, output file: ellipse.txt + +max_panels tri 480 + +panel tri 0 0 10 1.8024 0.746578 9.80785 1.9509 0 9.80785 tri1 +panel tri 0 0 10 1.9509 0 9.80785 1.8024 -0.746578 9.80785 tri2 +panel tri 0 0 10 1.3795 1.3795 9.80785 1.8024 0.746578 9.80785 tri3 +panel tri 0 0 10 0.746578 1.8024 9.80785 1.3795 1.3795 9.80785 tri4 +panel tri 0 0 10 0 1.9509 9.80785 0.746578 1.8024 9.80785 tri5 +panel tri 0 0 10 -0.746578 1.8024 9.80785 0 1.9509 9.80785 tri6 +panel tri 0 0 10 -1.3795 1.3795 9.80785 -0.746578 1.8024 9.80785 tri7 +panel tri 0 0 10 -1.8024 0.746578 9.80785 -1.3795 1.3795 9.80785 tri8 +panel 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tri478 +panel tri 0.746578 -1.8024 -9.80785 1.3795 -1.3795 -9.80785 0 0 -10 tri479 +panel tri 1.3795 -1.3795 -9.80785 1.8024 -0.746578 -9.80785 0 0 -10 tri480 + +end_file diff --git a/smoldyn-2.72-mac/examples/S95_regression/stick.txt b/smoldyn-2.72-mac/examples/S95_regression/stick.txt new file mode 100644 index 000000000..b9a9eacc8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/stick.txt @@ -0,0 +1,120 @@ +# This file was sent to me from Abhishek Chaudhuri. It had leaking molecules in Smoldyn 2.26, so I fixed the +# bugs for Smoldyn 2.27. + +random_seed 1 + +#output_files stdout +#cmd e warnescapee all(soln) stdout + + +graphics opengl_better +graphic_iter 1 + +light room ambient 0 0 0 +light 0 position 0 0 0 +light 0 diffuse 1 0.5 0.5 +light 0 ambient 0 0 0 +light 0 specular 1 1 1 + +dim 3 +species green red blue black + + +difc green 1.0 +difc red 1.0 +difc blue 100 +difc black 100 + +color red(all) 1 0 0 +color green(all) 0 1 0 +color blue(all) 0 0 1 +color black(all) 0 1 1 +display_size red(all) 0.5 +display_size green(all) 0.5 +display_size blue(all) 0.3 +display_size black(all) 0.3 + +time_start 0 +time_stop 2 +time_step 0.01 + +boundaries 0 0 20 +boundaries 1 0 16 +boundaries 2 0 20 + + +start_surface walls +action both all reflect +color both 0 0 0 +polygon both edge +panel rect +0 0 0 0 16 20 +panel rect -0 20 0 0 16 20 +panel rect +1 0 0 0 20 20 +panel rect -1 0 16 0 20 20 +panel rect +2 0 0 0 20 16 +panel rect -2 0 0 20 20 16 +end_surface + +start_surface surf1 +action green front reflect +rate blue fsoln up 1.0 +rate blue bsoln up 0.0 +rate blue up fsoln 0.0 +rate blue up bsoln 1.00000 +rate blue fsoln bsoln 1.00000 +color both 0.6 0 0.6 0.5 +panel rect +1 0 1 0 20 20 +end_surface + +start_surface surf2 +action both all reflect +color both 0.6 0 0.6 0.5 +panel rect +0 0 0 0 1 20 +panel rect -0 20 0 0 1 20 +panel rect +2 0 0 0 20 1 +panel rect -2 0 0 20 20 1 +end_surface + +start_surface surf3 +rate blue bsoln front 5.0 +#rate blue soln front 5.0 +color both 0.6 0 0.6 0.5 +panel rect -1 0 0 0 20 20 +#panel rect +1 0 0 0 20 20 +end_surface + +start_compartment main +surface walls +point 10 10 10 +end_compartment + +start_compartment inside +surface surf1 +surface surf2 +surface surf3 +point 10 0.5 5 +end_compartment + +start_compartment outside +compartment equalnot inside +end_compartment + +compartment_mol 1000 green outside + +#cmd b pause + +reaction r1 green -> blue + blue + blue + blue + blue + blue + blue + blue + blue + blue 1.00000 +#reaction r2 red -> blue + blue + blue + blue + blue + blue + blue + blue + blue + blue 10.0 +#reaction r2 black -> blue + blue + blue + blue + blue + blue + blue + blue + blue 0.1 + +#output_root Data/ +#output_files stickdrugoutcyto_ken_1.00000.txt nmolsdrugoutcyto_ken_1.00000.txt +#cmd n 1000 molcountonsurf surf3 stickdrugoutcyto_ken_1.00000.txt +#cmd n 1000 molcount nmolsdrugoutcyto_ken_1.00000.txt + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file diff --git a/smoldyn-2.72-mac/examples/S95_regression/structexpansion.txt b/smoldyn-2.72-mac/examples/S95_regression/structexpansion.txt new file mode 100644 index 000000000..311a93877 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/structexpansion.txt @@ -0,0 +1,63 @@ +# Smoldyn configuration file to test wildcards in reactions + +random_seed 1 + +# Graphical output +graphics opengl + +# System space and time definitions +dim 2 +boundaries x 0 100 p +boundaries y 0 100 p +time_start 0 +time_stop 3 +time_step 0.01 +boxsize 0.5 + +# Molecular species and their properties +species A B C +difc all 1 +color A red +color B green +color C blue +display_size all 2 + +# Reactions +reaction rxn1 0 -> A 1 +reaction rxn2 0 -> A|B 1 +reaction rxn3 0 -> A|B|C 1 +reaction rxn4 C -> 0 1 +reaction rxn5 A -> B 1 +reaction rxn6 A -> B|C 1 +reaction rxn7 A -> B|B|C 1 +reaction rxn8 A|B -> 0 1 +reaction rxn9 A|B -> C 1 +reaction rxn10 A|B -> A|C 1 +reaction rxn11 A|B|C -> 0 1 +reaction rxn12 A|B|B -> C 1 +reaction rxn13 B|C|C -> A|B|B 1 + +reaction rxn14 A + C -> 0 1 +reaction rxn15 A + B -> C 1 +reaction rxn16 B + C -> A|B 1 +reaction rxn17 A|B + C -> 0 1 +reaction rxn18 B + A|C -> B 1 +reaction rxn19 A + B|B -> A|C 1 +reaction rxn20 A|B + B|C -> A 1 + +#expand_rules all + +# initial molecules +mol 100 A u u +mol 100 B u u +mol 100 C u u + +text_display time A B C + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surf1.txt b/smoldyn-2.72-mac/examples/S95_regression/surf1.txt new file mode 100644 index 000000000..a1244f4cf --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surf1.txt @@ -0,0 +1,58 @@ +# Simple bouncing molecules with surfaces + +random_seed 1 + +graphics opengl + +dim 1 +species red green blue + +difc red 3 +difc green 2 +difc blue 3 + +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 +display_size red 5 +display_size green 5 +display_size blue 5 + +time_start 0 +time_stop 50 +time_step 0.02 + +boundaries 0 0 100 + +mol 10 red 50 +mol 2 red 75 +mol 10 green 90 +mol 10 blue 5 + +start_surface walls +action both all jump +color both 0 0 0 +panel rect +0 0 +panel rect -0 100 +jump rect0 f <-> rect1 f +end_surface + +start_surface surf +action both red reflect +action both green absorb +action both blue transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +0 60 +panel tri 30 +panel sph 75 5 +end_surface + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surf2.txt b/smoldyn-2.72-mac/examples/S95_regression/surf2.txt new file mode 100644 index 000000000..65b3163c2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surf2.txt @@ -0,0 +1,121 @@ +# Simple bouncing molecules with surfaces + +random_seed 1 + +graphics opengl + +dim 2 +species red green blue + +difc red 3 +difc green 2 +difc blue 3 + +color red 1 0 0 +color green 0 1 0 +color blue 0 0 1 + +time_start 0 +time_stop 50 +time_step 0.02 + +boundaries 0 0 100 +boundaries 1 0 100 +frame_thickness 0 + +mol 100 red 40 80 +mol 10 red 12 12 +mol 10 red 25 25 +mol 100 green 30 50 +mol 100 blue 30 50 + +mol 50 red 70 40 +mol 50 green 62 25 +mol 50 blue 78 25 + +start_surface walls +action both all reflect +color both 0 0 0 +panel rect +0 0 0 100 +panel rect -0 100 0 100 +panel rect +1 0 0 100 +panel rect -1 0 100 100 +end_surface + +start_surface surf +action both red reflect +action both green absorb +action both blue transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 2 +panel rect +0 10 10 30 +panel rect +1 10 10 30 +panel tri 20 20 30 37 +panel tri 30 37 40 20 +panel tri 40 20 20 20 +panel cyl 30 80 60 80 10 +panel hemi 30 80 10 1 0 20 +panel hemi 60 80 10 -1 0 20 +panel sph 10 10 8 15 +end_surface + +start_surface tunnel +action both all reflect +color both 0 0 0 +thickness 2 +panel cyl 10 60 30 60 4 +panel disk 20 60 4 1 0 +end_surface + +start_surface jump +action front all jump +action back all reflect +color front 0.6 0 0.5 +color back 0.2 0.6 0.3 +thickness 2 +panel disk 15 60 4 -1 0 +panel disk 25 60 4 1 0 +jump disk0 f <-> disk1 f +end_surface + +start_surface vennout +action both all reflect +color both 0 0 0 +panel sph 70 30 25 20 +end_surface + +start_surface vennred +action back all transmit +action front red reflect +action front green transmit +action front blue transmit +color both 1 0 0 +panel sph 70 40 -12 15 +end_surface + +start_surface venngreen +action back all transmit +action front red transmit +action front green reflect +action front blue transmit +color both 0 1 0 +panel sph 62 25 -12 15 +end_surface + +start_surface vennblue +action back all transmit +action front red transmit +action front green transmit +action front blue reflect +color both 0 0 1 +panel sph 78 25 -12 15 +end_surface + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surf3.txt b/smoldyn-2.72-mac/examples/S95_regression/surf3.txt new file mode 100644 index 000000000..424133ecc --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surf3.txt @@ -0,0 +1,102 @@ +# Simple bouncing molecules with surfaces + +random_seed 1 + +graphics opengl +graphic_iter 1 + +dim 3 +species red green blue + +difc red 3 +difc green 1 +difc blue 1 + +color red red +color green green +color blue blue +display_size red 3 +display_size green 3 +display_size blue 3 +background_color 0 0 0 +frame_thickness 0 + +time_start 0 +time_stop 50 +time_step 0.02 + +boundaries 0 0 100 +boundaries 1 0 100 +boundaries 2 0 100 + +mol 100 red 50 50 50 +mol 100 red 70 20 77 +mol 100 red 20 20 20 +mol 100 red 30 75 30 +mol 100 red 20 40 70 +mol 100 red 80 30 30 +mol 200 green 80 50 50 +mol 200 blue 10 40 60 + +start_surface walls +action both all reflect +color both 1 1 1 +polygon both edge +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +end_surface + +start_surface surf +action both red reflect +action both green absorb +action both blue transmit +color both 0.6 0 0.6 0.5 +thickness 2 +polygon front face +polygon back edge +panel rect +0 40 40 40 20 20 +panel rect -0 60 40 40 20 20 +panel rect +1 40 40 40 20 20 +panel rect -1 40 60 40 20 20 +panel rect +2 40 40 40 20 20 +panel rect -2 40 40 60 20 20 +panel tri 60 15 70 80 15 70 70 15 86 # 1 2 3 +panel tri 60 15 70 70 15 86 70 31 77 # 1 3 4 +panel tri 70 15 86 80 15 70 70 31 77 # 3 2 4 +panel tri 80 15 70 60 15 70 70 31 77 # 2 1 4 +panel sph 20 20 20 8 20 20 +panel cyl 20 75 20 80 75 80 5 20 20 +panel cyl 20 30 70 20 50 70 4 20 20 +panel cyl 80 30 30 80 50 30 4 20 20 +panel hemi 20 75 20 5 1 0 1 20 20 +panel hemi 80 75 80 5 -1 0 -1 20 20 +panel hemi 80 30 30 4 0 1 0 20 20 +panel disk 20 30 70 4 0 -1 0 20 +panel disk 20 50 70 4 0 1 0 20 +panel disk 80 40 30 4 0 1 0 20 +panel disk 80 50 30 4 0 1 0 20 +end_surface + +start_surface jump +action front all jump +action back all transmit +color both 0.5 0.5 0.5 0.5 +thickness 2 +polygon front face +polygon back edge +panel disk 80 35 30 4 0 -1 0 20 +panel disk 80 45 30 4 0 1 0 20 +jump disk0 f <-> disk1 f +end_surface + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surfaceboundjump.txt b/smoldyn-2.72-mac/examples/S95_regression/surfaceboundjump.txt new file mode 100644 index 000000000..2c9e3a6c8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surfaceboundjump.txt @@ -0,0 +1,78 @@ +# Test of jump panels in 3 dimensions + +random_seed 1 + +# enable following define for front -> back and vice versa +define SWAP + + +graphics opengl +graphic_iter 1 + +dim 3 +species red green + +difc all(all) 2 + +color red(all) 1 0 0 +color green(all) 0 1 0 +display_size all(all) 3 +display_size all(solution) 1 + +time_start 0 +time_stop 20 +time_step 0.05 + +boundaries 0 0 100 +boundaries 1 0 100 +boundaries 2 0 100 + +start_surface walls +polygon both edge +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +#panel rect +0 60 0 0 100 100 +end_surface + +start_surface surf1 +color both 0.2 0.2 0.2 +polygon both face +rate red fsoln front 2 +rate green bsoln back 2 +panel rect +2 10 30 50 20 40 surf1panel +end_surface + +start_surface surf2 +color both 0.4 0.4 0.4 +polygon both face +action both all jump +panel rect +2 30 30 50 20 40 frompanel +panel rect +2 70 30 50 20 40 topanel +ifdefine SWAP + jump frompanel front -> topanel back + jump frompanel back -> topanel front +else + jump frompanel front -> topanel front + jump frompanel back -> topanel back +endif +end_surface + +surface surf1 neighbors surf1panel surf2:frompanel +surface surf2 neighbors frompanel surf1:surf1panel + +neighbor_dist 0.001 + +mol 100 red 0-50 u u +mol 100 green 0-50 u u + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surfacediffuse.txt b/smoldyn-2.72-mac/examples/S95_regression/surfacediffuse.txt new file mode 100644 index 000000000..a8b419a15 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surfacediffuse.txt @@ -0,0 +1,136 @@ +#graphics none +graphics opengl_good +background_color 1 1 1 + +random_seed 1 +dim 3 +# units are pixel (px) and millisecond (ms); + +boundaries 0 580 660 +boundaries 1 890 950 +boundaries 2 90 140 + +max_species 1 +species X +max_mol 500 + +# diffusion coefficient +difc X(up) 117.3652 #roughly 0.6 microns^2/sec +difc X(down) 23.473 #roughly 0.12 microns^2/sec + +color X(up) grey +color X(down) black + +display_size X 3.5 #estimated radius of the molecule + +frame_thickness 0 +time_start 0 +time_stop 20 #ms +time_step 0.005 + +max_surface 4 + +start_surface b +color back green .1 +color front green .1 +polygon front efv +polygon back efv +thickness .1 +read_file profile3_b.txt + +name t +color back blue .1 +color front blue .1 +polygon front efv +polygon back efv +thickness .1 +read_file profile3_t.txt + +name n +color back red .1 +color front red .1 +polygon front efv +polygon back efv +thickness .1 +read_file profile3_n.txt + +name e +color back black .1 +color front black .1 +polygon front efv +polygon back efv +thickness .1 +read_file profile3_e.txt + +name b +read_file profile3_b_nb.txt +name t +read_file profile3_t_nb.txt +name n +read_file profile3_n_nb.txt +name e +read_file profile3_e_nb.txt + +end_surface + + +start_surface barrier1 +rate_internal X(up) bsoln fsoln 0.0 X +rate_internal X(up) fsoln bsoln 0.0 X +rate_internal X(down) bsoln fsoln 0.0 X +rate_internal X(down) fsoln bsoln 0.0 X + +panel disk 633 906 124 12 20 1 1 100 +polygon front ef +polygon back ef +color back coral 1 +color front coral 1 +end_surface + + +#at the exit X is quickly “degraded” +reaction_surface e re1 X(up) -> 0 100000 + +#X comes from the neck, where it is “down” (lower difc), to the exit; so, we turn it “up” +reaction_surface e re2 X(down) -> X(up) 100000 +#slow-down at the neck - X goes from up to down (lower difc) +reaction_surface n rn1 X(up) -> X(down) 100000 +#X comes from the neck, where it is “down”(lower difc), to the top of the vesicle; so, we turn to “up” +reaction_surface t rt1 X(down) -> X(up) 100000 + + +##Volume exclusion: Bouncing reactions (on surfaces) - Version 2 (not clear if all these reactions are needed but it probably won’t hurt) +reaction_surface b rb X(up) + X(up) -> X(up) + X(up) +binding_radius rb 7 +product_placement rb bounce -1 +reaction_surface t rt2 X(up) + X(up) -> X(up) + X(up) +binding_radius rt2 7 +product_placement rt2 bounce -1 +reaction_surface t rt3 X(up) + X(down) -> X(up) + X(down) +binding_radius rt3 7 +product_placement rt3 bounce -1 +reaction_surface n rn2 X(down) + X(down) -> X(down) + X(down) +binding_radius rn2 7 +product_placement rn2 bounce -1 +reaction_surface n rn3 X(down) + X(up) -> X(down) + X(up) +binding_radius rn3 7 +product_placement rn3 bounce -1 +reaction_intersurface rb r1 r2 +reaction_intersurface rt2 r1 r2 +reaction_intersurface rt3 r1 r2 +reaction_intersurface rn3 r1 r2 + + +surface_mol 40 X(up) b all all + +cmd e ifless X(all) 40 echo stdout "Escaped molecule!" + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surfacedrift2.txt b/smoldyn-2.72-mac/examples/S95_regression/surfacedrift2.txt new file mode 100644 index 000000000..9212ce7f7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surfacedrift2.txt @@ -0,0 +1,58 @@ +# Test of surface drift, in 2 dimensions + +graphics opengl +random_seed 1 + +dim 2 + +boundaries x 0 100 +boundaries y 0 100 + +species red green blue + +difc red(all) 0.1 + +color red(all) red +color green(all) green +color blue(all) blue + +display_size all(all) 4 + +time_start 0 +time_stop 400 +time_step 0.1 + +start_surface surf1 +color front violet +color back green +polygon both edge +panel rect +0 20 20 60 r1 +panel tri 10 40 60 90 t1 +panel sph 45 50 20 50 s1 +panel cyl 80 20 70 80 5 c1 +panel hemi 70 80 5 10 -60 40 h1 +panel hemi 80 20 5 -10 60 50 h2 +neighbors r1 t1 +neighbors t1 r1 s1 +neighbors s1 t1 +neighbors c1 h1 h2 +neighbors h1 c1 +neighbors h2 c1 +end_surface + +surface_mol 100 red(up) all rect r1 +surface_mol 100 green(front) all cyl c1 + +surface_drift red(up) surf1 all 0.1 +surface_drift green(front) surf1 all -0.1 + +reaction rxn1 red(up) -> green(front) 0.01 +reaction rxn2 green(front) -> red(up) 0.01 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surfacedrift3.txt b/smoldyn-2.72-mac/examples/S95_regression/surfacedrift3.txt new file mode 100644 index 000000000..f6b46368e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surfacedrift3.txt @@ -0,0 +1,61 @@ +# Test of surface drift, in 2 dimensions + +graphics opengl + +random_seed 1 + +dim 3 + +boundaries x 0 100 +boundaries y 0 100 +boundaries z 0 100 + +species red green blue +boxsize 200 + +#difc red(all) 0.1 + +color red(all) red +color green(all) green +color blue(all) blue + +display_size all(all) 4 + +time_start 0 +time_stop 400 +time_step 0.1 + +start_surface surf1 +color front violet +color back green +polygon both edge +panel rect +0 20 20 20 60 60 r1 +panel tri 10 40 10 15 45 70 60 90 50 t1 +panel sph 45 50 50 20 10 20 s1 +panel cyl 80 20 30 70 80 60 5 10 10 c1 +panel hemi 70 80 60 5 10 -60 -30 10 10 h1 +panel hemi 80 20 30 5 -10 60 30 10 10 h2 +neighbors r1 t1 +neighbors t1 r1 s1 +#neighbors s1 t1 +#neighbors c1 h1 h2 +#neighbors h1 c1 +#neighbors h2 c1 +end_surface + +surface_mol 100 red(up) all all all +surface_mol 100 green(front) all all all + +surface_drift red(up) surf1 all 0.1 0.3 +surface_drift green(front) surf1 all -0.1 0 + +reaction rxn1 red(up) -> green(front) 0.001 +reaction rxn2 green(front) -> red(up) 0.001 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/surfacereact.txt b/smoldyn-2.72-mac/examples/S95_regression/surfacereact.txt new file mode 100644 index 000000000..0bf6018f6 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/surfacereact.txt @@ -0,0 +1,53 @@ +# Smoldyn file for testing reactions at surfaces + +# Graphical output +graphics opengl + +random_seed 1 + +# System space and time definitions +dim 2 +boundaries x -10 10 +boundaries y -10 10 +time_start 0 +time_stop 50 +time_step 0.01 + +species red green blue + +molecule_lists redlist greenlist bluelist +mol_list red(all) redlist +mol_list green(all) greenlist +mol_list blue(all) bluelist + +color red(all) red +color green(all) green +color blue(all) blue +display_size all(all) 5 + +difc red 0 +difc green 0 +difc blue 1 + +start_surface bounds +action both all reflect +panel sphere 0 0 10 50 +end_surface + +start_surface surf +action both all reflect +panel rect +y -10 0 20 +end_surface + +reaction r1 blue(fsoln) + green(up) -> blue(bsoln) + green(up) 10 + +mol 1 red 0 5 +mol 10 blue 0 5 +surface_mol 10 green(up) surf all all + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + +end_file diff --git a/smoldyn-2.72-mac/examples/S95_regression/tracking.txt b/smoldyn-2.72-mac/examples/S95_regression/tracking.txt new file mode 100644 index 000000000..8e599b640 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/tracking.txt @@ -0,0 +1,50 @@ +# Single molecule tracking test + +random_seed 1 + +graphics opengl_good +dim 2 + +boundaries 0 0 20 r +boundaries 1 0 20 r + +time_start 0 +time_stop 100 +time_step 0.001 + +species receptor ligand bound + +difc ligand 1 + +color receptor red +color ligand green +color bound yellow +display_size all(all) 0.3 + +reaction rxn1 receptor + ligand -> bound 3 +reaction_serialnum rxn1 r2 +ifdefine OUTFILE + reaction_log OUTFILE rxn1 1 +else + reaction_log stdout rxn1 1 +endif + +reaction rxn2 bound -> receptor + ligand 1 +reaction_serialnum rxn2 new + r1 +reaction_log OUTFILE rxn2 1 + +mol 1 ligand u u +mol 50 receptor u u + +ifdefine OUTFILE + output_files OUTFILE + cmd N 100 trackmol 1 OUTFILE + cmd a listmols OUTFILE +else + cmd B echo stdout "listmols:\n" + cmd B listmols stdout + cmd N 100 trackmol 1 stdout +endif + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/tracking2.txt b/smoldyn-2.72-mac/examples/S95_regression/tracking2.txt new file mode 100644 index 000000000..bc9c04b40 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/tracking2.txt @@ -0,0 +1,44 @@ +# Single molecule tracking test. This version tests two-part serial numbers + +graphics opengl_good +random_seed 1 + +dim 2 + +boundaries 0 0 20 r +boundaries 1 0 20 r + +time_start 0 +time_stop 10 +time_step 0.001 + +species receptor ligand bound + +difc ligand 1 + +color receptor red +color ligand green +color bound yellow +display_size all(all) 0.3 + +reaction rxn1 receptor + ligand -> bound 3 +reaction_serialnum rxn1 r1.r2 + +reaction rxn2 bound -> receptor + ligand 1 +reaction_serialnum rxn2 r1L + r1R + + +mol 5 ligand u u +mol 50 receptor u u + +ifdefine OUTFILE + output_files OUTFILE + reaction_log OUTFILE rxn1 all + reaction_log OUTFILE rxn2 all + cmd a listmols OUTFILE + cmd N 100 trackmol 1 OUTFILE +endif + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/translatemol2.txt b/smoldyn-2.72-mac/examples/S95_regression/translatemol2.txt new file mode 100644 index 000000000..1a0f83388 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/translatemol2.txt @@ -0,0 +1,59 @@ +# Simulation file +# This file is used to test and demonstrate the translatemol command + +define DT 0.002 + +graphics opengl_good +random_seed 1 + +dim 2 +boundaries x -10 10 +boundaries y -10 10 + +species red green blue + +time_start 0 +time_stop 5 +time_step DT + +difc all 0.1 +color red red +color green green +color blue(all) blue + +display_size all(all) 0.2 + +start_surface bounds +action both all jump +panel rect +x -10 -10 20 rxlow +panel rect -x 10 -10 20 rxhigh +panel rect +y -10 -10 20 rylow +panel rect -y -10 10 20 ryhigh +jump rxlow f <-> rxhigh f +jump rylow f <-> ryhigh f +end_surface + +start_surface surf1 +color both maroon +action both red reflect +action both green transmit +polygon both edge +panel sph 5 0 2 20 +end_surface + +mol 100 red u u +mol 30 green u u +surface_mol 20 blue(up) surf1 all all + +cmd E translatemol red DT*y -DT*x +cmd E translatemol green DT -DT +cmd E translatemol blue(all) DT/5 0 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/trisphere.txt b/smoldyn-2.72-mac/examples/S95_regression/trisphere.txt new file mode 100644 index 000000000..1ad657f16 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/trisphere.txt @@ -0,0 +1,65 @@ +# Quantitative test of diffusion on 3D surfaces +# units are nanometer and milliseconds + +random_seed 1 +define NMOL 2000 + +define VMOL 60 10 445 # point within triangle 1 + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +gauss_table_size 65536 + +dim 3 +boundaries x -500 500 +boundaries y -500 500 +boundaries z -500 500 + +boxsize 1000 + +species red green + +molecule_lists redlist greenlist +mol_list red(all) redlist +mol_list green(all) greenlist + +difc red(all) 100 # 100 nm^2/ms = 0.1 um^2/s +difc green(all) 30000 # 300x faster than red to account for shorter time + +color red(all) red +color green(all) green +display_size red(all) 5 +display_size green(all) 4 + +time_start 0 +time_stop 300 +time_step 1 + +frame_thickness 0 + +start_surface surf1 +color both lightgrey +polygon both fe +shininess both 10 +thickness 2 +read_file trispheretriangles.txt +end_surface + +surface_mol NMOL red(up) surf1 tri tri1 VMOL +surface_mol NMOL green(up) surf1 tri tri1 VMOL + +cmd @ 1 set difc green(all) 0 + +ifdefine OUTFILE + output_files OUTFILE + cmd a listmols OUTFILE +endif + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S95_regression/trispheretriangles.txt b/smoldyn-2.72-mac/examples/S95_regression/trispheretriangles.txt new file mode 100644 index 000000000..077982aa7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S95_regression/trispheretriangles.txt @@ -0,0 +1,968 @@ +# Smoldyn surface data file automatically generated by wrl2smol +# input file: ellipsetop.wrl ellipsebot.wrl +# output file: trispheretriangles.txt + +max_panels tri 480 + +panel tri 0 0 450 87.7906 0 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tri447 tri470 tri472 +neighbors tri472 tri448 tri471 tri473 +neighbors tri473 tri451 tri472 tri474 +neighbors tri474 tri453 tri473 tri475 +neighbors tri475 tri455 tri474 tri476 +neighbors tri476 tri457 tri475 tri477 +neighbors tri477 tri459 tri476 tri478 +neighbors tri478 tri460 tri477 tri479 +neighbors tri479 tri463 tri478 tri480 +neighbors tri480 tri464 tri466 tri479 + +end_file diff --git a/smoldyn-2.72-mac/examples/S96_bugs/AC1_calcium_lattice.txt b/smoldyn-2.72-mac/examples/S96_bugs/AC1_calcium_lattice.txt new file mode 100644 index 000000000..3db63c3d1 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S96_bugs/AC1_calcium_lattice.txt @@ -0,0 +1,274 @@ +# units mks concentration(molecules/m^3) Diffusion_coefficient(m2s-1) +# 1M-1s-1 = 1.7*10-27 m3s-1 +graphics opengl + +dim 3 +boundaries x -5 5 r +boundaries y -5 5 r +boundaries z -5 5 r + +frame_thickness 2 + +species AC1 calcium CaM0 CaMN1C0 CaMN0C1 CaMN1C1 CaMN0C2 CaMN2C0 CaMN1C2 CaMN2C1 CaMN2C2 AC1CaMN2C2 AC1CaMN2C2_ATP cAMP pmca pmca_calcium calcium_ex ncx ncx_calcium calbindin calbindin_calcium + +random_seed 0 + +difc calcium 174.3*10^-12 +difc CaM0 11*10^-12 +difc CaMN1C0 11*10^-12 +difc CaMN0C1 11*10^-12 +difc CaMN1C1 11*10^-12 +difc CaMN2C0 11*10^-12 +difc CaMN0C2 11*10^-12 +difc CaMN1C2 11*10^-12 +difc CaMN2C1 11*10^-12 +difc CaMN2C2 11*10^-12 +difc cAMP 86.4*10^-12 +difc calbindin 9.3*10^-12 +difc calbindin_calcium 9.3*10^-12 + + +color AC1 red +color calcium blue + +display_size AC1 1 +display_size calcium 1 + +time_start 0 +time_stop 1 +time_step 0.01 + +start_surface cube_surfaces +action both all reflect +color all black 0.1 +panel rect +z -5 -5 5 10 10 top +panel rect -z -5 -5 -5 10 10 # corner(-5,-5,5) side-lengths 10 and 10 +panel rect -y -5 -5 -5 10 10 +panel rect +y -5 5 -5 10 10 +panel rect +x 5 -5 -5 10 10 +panel rect -x -5 -5 -5 10 10 +end_surface + +start_surface inner_cube_surfaces +#action front all port +color all black 0.1 +panel rect +z -4.95 -4.95 4.8 9.9 9.9 +panel rect -z -4.95 -4.95 -4.95 9.9 9.9 +panel rect -y -4.95 -4.95 -4.95 9.9 9.75 +panel rect +y -4.95 4.95 -4.95 9.9 9.75 +panel rect +x 4.95 -4.95 -4.95 9.9 9.75 +panel rect -x -4.95 -4.95 -4.95 9.9 9.75 +end_surface + +start_surface nano_domain_200nm +action both all transmit +color all green +panel rect +z -.1 -.1 4.999 .2 .2 top +panel rect -z -.1 -.1 4.801 .2 .2 +panel rect +y -.1 .1 4.801 .2 .198 +panel rect -y -.1 -.1 4.801 .2 .198 +panel rect +x .1 -.1 4.801 .2 .198 +panel rect -x -.1 -.1 4.801 .2 .198 +end_surface + + +/* ?? commented out for faster runtime +start_compartment cube_10um +surface cube_surfaces +point 0 0 0 +end_compartment + +start_compartment inner_cube +surface inner_cube_surfaces +point 0 0 0 +end_compartment + + +start_compartment nanodomain +surface nano_domain_200nm +point 0 0 4.9 +end_compartment + +start_compartment particle_region +compartment equal cube_10um +compartment andnot inner_cube +end_compartment +*/ + + + + + + + + + + + + +#compartment_mol 6*10^6 CaM0 cube_10um +#compartment_mol 9*10^6 calbindin cube_10um + +surface_mol 1 AC1(back) cube_surfaces rect top 0 0 5 +surface_mol 18000 pmca(back) cube_surfaces rect all +surface_mol 811800 ncx(back) cube_surfaces rect all + +reaction r1 CaM0 + calcium -> CaMN1C0 7.7*10^8*1.7*10-27 +reaction r2 CaMN1C0 -> CaM0 + calcium 1.6*10^5 + +reaction r3 CaM0 + calcium -> CaMN0C1 8.4*10^7*1.7*10-27 +reaction r4 CaMN0C1 -> CaM0 + calcium 2.6*10^3 + +reaction r5 CaMN1C0 + calcium -> CaMN2C0 3.2*10^10*1.7*10-27 +reaction r6 CaMN2C0 -> CaMN1C0 + calcium 2.2*10^4 + +reaction r7 CaMN1C0 + calcium -> CaMN1C1 8.4*10^7*1.7*10-27 +reaction r8 CaMN1C1 -> CaMN1C0 + calcium 2.6*10^3 + +reaction r9 CaMN0C1 + calcium -> CaMN1C1 7.7*10^8*1.7*10-27 +reaction r10 CaMN1C1 -> CaMN0C1 + calcium 1.6*10^5 + +reaction r11 CaMN0C1 + calcium -> CaMN0C2 2.5*10^7*1.7*10-27 +reaction r12 CaMN0C2 -> CaMN0C1 + calcium 6.5 + +reaction r13 CaMN0C2 + calcium -> CaMN1C2 7.7*10^8*1.7*10-27 +reaction r14 CaMN1C2 -> CaMN0C2 + calcium 1.6*10^5 + +reaction r15 CaMN2C0 + calcium -> CaMN2C1 8.4*10^7*1.7*10-27 +reaction r16 CaMN2C1 -> CaMN2C0 + calcium 2.6*10^3 + +reaction r17 CaMN1C1 + calcium -> CaMN1C2 2.5*10^7*1.7*10-27 +reaction r18 CaMN1C2 -> CaMN1C1 + calcium 6.5 + +reaction r19 CaMN1C1 + calcium -> CaMN2C1 3.2*10^10*1.7*10-27 +reaction r20 CaMN2C1 -> CaMN1C1 + calcium 2.2*10^4 + +reaction r21 CaMN2C1 + calcium -> CaMN2C2 2.5*10^7*1.7*10-27 +reaction r22 CaMN2C2 -> CaMN2C1 + calcium 6.5 + +reaction r23 CaMN1C2 + calcium -> CaMN2C2 3.2*10^10*1.7*10-27 +reaction r24 CaMN2C2 -> CaMN1C2 + calcium 2.2*10^4 + +reaction a1 AC1(back) + CaMN2C2(soln) -> AC1CaMN2C2(back) 0.006*10^9*1.7*10-27 +reaction a2 AC1CaMN2C2(back) -> AC1(back) + CaMN2C2(soln) 0.9 + +reaction a3 AC1CaMN2C2(back) -> AC1CaMN2C2_ATP(back) 0.02*10^6 +# ATP concentration is fixed at 2mM and included in the reaction rate +reaction a4 AC1CaMN2C2_ATP(back) -> AC1CaMN2C2(back) 2273 +reaction a5 AC1CaMN2C2_ATP(back) -> AC1CaMN2C2(back) + cAMP(soln) 2.84 + +/* +#PDE1 reactions +PDE1 + CaMN2C2 -> PDE1CaM 10^8 *1.7*10-27 + +PDE1CaM -> PDE1 + CaMN2C2 1 + +PDE1CaM + cAMP -> PDE1CaM_cAMP 4.6* 10^6 *1.7*10-27 +PDE1CaM_cAMP -> PDE1CaM + cAMP 44 +PDE1CaM_cAMP -> PDE1CaM + AMP 11 + +#PDE4 reactions +PDE4 + cAMP -> PDE4_cAMP 3*10^7 *1.7*10-27 +PDE4_cAMP -> PDE4 + cAMP 77 +PDE4_cAMP -> PDE4 + AMP 19 + +PKAc + PDE4 -> PKAcPDE4 4*10^6 *1.7*10-27 +PKAcPDE4 -> PKAc + PDE4 5.6 +PKAcPDE4 -> PKAc + pPDE4 1.2 + +pPDE4 -> PDE4 0.25 + +pPDE4 + cAMP -> pPDE4cAMP 3*10^7 *1.7*10-27 +pPDE4cAMP -> pPDE4 + cAMP 77 +pPDE4cAMP -> pPDE4 + AMP 38 + +#PKA reactions +PKA + cAMP -> PKAcAMP 54*10^6 * 1.7*10-27 +PKAcAMP -> PKA + cAMP 33 + +PKAcAMP + cAMP -> PKAcAMP2 54*10^6 *1.7*10-27 +PKAcAMP2 -> PKAcAMP + cAMP 33 + +PKAcAMP2 + cAMP -> PKAcAMP3 75*10^6 *1.7*10-27 +PKAcAMP3 -> PKAcAMP2 + cAMP 110 + +PKAcAMP3 + cAMP -> PKAcAMP4 75*10^6 *1.7*10-27 +PKAcAMP4 ->PKAcAMP3 + cAMP 32.5 + +PKAcAMP4 -> PKAc + PKAr_PKAc 60.0 +PKAc + PKAr_PKAc -> PKAcAMP4 18.0*10^6 *1.7*10-27 + +PKAr_PKAc -> PKAc + PKAr 60.0 +PKAc + PKAr ->PKAr_PKAc 18.0*10^6 *1.7*10-27 +*/ + +reaction c1 calcium(soln) + pmca(back) -> pmca_calcium(back) 50*10^6*1.7*10-27 +reaction c2 pmca_calcium(back) -> calcium(soln) + pmca(back) 7 +reaction c3 pmca_calcium(back) -> pmca(back) + calcium_ex(soln) 3.5 + +reaction c4 calcium(soln) + ncx(back) -> ncx_calcium(back) 16.8*10^6*1.7*10-27 +reaction c5 ncx_calcium(back) -> calcium(soln) + ncx(back) 0.0112 +reaction c6 ncx_calcium(back) -> ncx(back) + calcium_ex(soln) 0.0056 + +reaction c7 calbindin + calcium -> calbindin_calcium 28*10^6*1.7*10-27 +reaction c8 calbindin + calcium -> calbindin_calcium 19.6 + + +start_port inner_cube +surface inner_cube_surfaces +face front +end_port + +start_lattice restofcell +#type nsv +port inner_cube +#boundaries x -4.95 4.95 #?? replaced these boundaries by bigger ones to prevent round-off error bug +#boundaries y -4.95 4.95 +#boundaries z -4.95 4.8 +boundaries x -6 6 +boundaries y -6 6 +boundaries z -6 6 +lengthscale 1 1 1 +species calcium CaM0 CaMN1C0 CaMN0C1 CaMN1C1 CaMN0C2 CaMN2C0 CaMN1C2 CaMN2C1 CaMN2C2 cAMP calcium_ex calbindin calbindin_calcium +reactions all +mol 6*10^6 CaM0 u u u +mol 9*10^6 calbindin u u u +make_particle back calcium +make_particle back CaM0 +make_particle back CaMN1C0 +make_particle back CaMN0C1 +make_particle back CaMN1C1 +make_particle back CaMN0C2 +make_particle back CaMN2C0 +make_particle back CaMN1C2 +make_particle back CaMN2C1 +make_particle back CaMN2C2 +make_particle back cAMP +make_particle back calcium_ex +make_particle back calbindin +make_particle back calbindin_calcium +end_lattice + + +cmd i 0 1 0.1 pointsource calcium 1000 0 0 4.9999 +# release 1000 from time 0 to 1sec in time steps of 0.1sec at location .05 0 4.9999 + +output_root simulation_results/ +output_files count_output.txt +output_files nanodomain_output.txt +output_files cube_output.txt + +#cmd N 1 molcountspecies calcium test_output.txt +# measure at every 1 timestep + +/* ?? removed because compartments are removed +cmd N 1 molcount count_output.txt +cmd N 1 molcountincmpt nanodomain nanodomain_output.txt +cmd N 1 molcountincmpt cube_10um cube_output.txt +/* + +end_file + + + + diff --git a/smoldyn-2.72-mac/examples/S96_bugs/bug.txt b/smoldyn-2.72-mac/examples/S96_bugs/bug.txt new file mode 100644 index 000000000..894e9d60b --- /dev/null +++ b/smoldyn-2.72-mac/examples/S96_bugs/bug.txt @@ -0,0 +1,45 @@ +# Simple bouncing molecules in a 2-D system + +# BUG: causes seg fault due to failing wildcard parsing + +graphics opengl + +dim 2 +species PON +species POFF +species Pol +species Xist_RNA + +difc all 0 + +color PON(all) green +color POFF(all) red +color Pol(all) blue +#color Pol_Tsix(all) orange +color Xist_RNA(all) yellow +display_size all(all) 5 + +time_start 0 +time_stop 1000 +time_step 0.01 + +boundaries 0 0 100 +boundaries 1 0 100 + +start_surface DNA +panel rect +1 20 50 60 r1 +end_surface + +surface_drift Pol[(front)] DNA rect 2 0 +surface_drift Pol[(back)] DNA rect -2 0 + +reaction Pactivate POFF(all) -> PON 10 +reaction Pinactivate PON(all) -> POFF 20 +#reaction translation Pol(front) -> Xist_RNA + +surface_mol 1 PON(front) DNA rect r1 30 50 +surface_mol 1 POFF(back) DNA rect r1 60 50 +surface_mol 1 Pol(front) DNA rect r1 30 50 +surface_mol 1 Pol(back) DNA rect r1 60 50 + +end_file \ No newline at end of file diff --git a/smoldyn-2.72-mac/examples/S96_bugs/crowding2.txt b/smoldyn-2.72-mac/examples/S96_bugs/crowding2.txt new file mode 100644 index 000000000..63742bc87 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S96_bugs/crowding2.txt @@ -0,0 +1,88 @@ +# Smoldyn configuration file template. +# Steve, Nov. 25, 2014 +# units are nm, us + +# This file fails because bounce reactions don't work with periodic boundaries. + + +# Model parameters +define SYSLENGTH 50 # system length +define KRATE 20 # reaction rate +define AMOL 2000 +define BMOL 2000 +define TMOL 1000 +define CMOL 100 +define CROWD 20 +define ITER 1 + + +# Graphical output +graphics opengl_good # level of graphics quality (or none) +frame_thickness 0 # turns off display of the system boundaries + +# System space and time definitions +dim 3 # 3D system +boundaries 0 0 SYSLENGTH p +boundaries 1 0 SYSLENGTH p +boundaries 2 0 1 p + +time_start 0 # simulation starting time +time_stop 10 # simulation stopping time +time_step 0.01 # simulation time step + +# Molecular species and their properties +#species A B T C +species C +#difc A 10 +#difc B 10 +#difc T 10 +difc C 1 +#color A red +#color B green +#color T blue +color C magenta +#display_size all(all) 0.1 +display_size C 1 + + +#molecule_lists Alist Blist Tlist Clist +#mol_list A Alist +#mol_list B Blist +#mol_list T Tlist +#mol_list C Clist + +boxsize 50 + +# Chemical reactions +#reaction fwd A + B -> B KRATE +#reaction ac A + C -> A + C +#reaction bc B + C -> B + C +#reaction tc T + C -> T + C +reaction cc C + C -> C + C +#binding_radius ac 1 +#binding_radius bc 1 +#binding_radius tc 1 +binding_radius cc 1 +#product_placement ac bounce -1 +#product_placement bc bounce -1 +#product_placement tc bounce -1 +product_placement cc bounce -1 + +# Place molecules for initial condition +#mol AMOL A u u u +#mol BMOL B u u u +#mol TMOL T u u u +mol 2 C u u u + +# Output and other run-time commands +#text_display time A B C +#output_root bounce1/ +#output_files reactionITER_CROWDout.txt msdITER_CROWDout.txt +#cmd B molcountheader reactionITER_CROWDout.txt +#cmd i 0 50 0.02 molcount reactionITER_CROWDout.txt +#cmd i 0 50 0.02 meansqrdisp T all msdITER_CROWDout.txt +output_files stdout +cmd E molcount stdout + +end_file # end of this file + diff --git a/smoldyn-2.72-mac/examples/S97_libsmoldyn/test1.c b/smoldyn-2.72-mac/examples/S97_libsmoldyn/test1.c new file mode 100644 index 000000000..46bcb16e8 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S97_libsmoldyn/test1.c @@ -0,0 +1,81 @@ +// FIXME: This will break the build on CI where libsomodyn.h is not installed. +//#include "/usr/local/include/libsmoldyn.h" + +// pass -I /usr/local/inlcude to gcc +#include + +/**** Compiling and linking, for Macs **** + +Compile source code to object code with either of: +g++ -Wall -O0 -g -c test1.c +gcc -Wall -O0 -g -c test1.c + +Static link, if Libsmoldyn was compiled with OpenGL: +(gcc cannot be used for linking because libsmoldyn is in C++ and is a static library) +g++ test1.o -L/usr/local/lib -I/System/Library/Frameworks/OpenGL.framework/Headers -I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries -o test1 -lsmoldyn_static -ltiff + +Dynamic link, if Libsmoldyn was compiled with OpenGL, with either of: +gcc test1.o -L/usr/local/lib -I/System/Library/Frameworks/OpenGL.framework/Headers -I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries -o test1 -lsmoldyn_shared -ltiff +g++ test1.o -L/usr/local/lib -I/System/Library/Frameworks/OpenGL.framework/Headers -I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries -o test1 -lsmoldyn_shared -ltiff +*/ + + +int main(int argc, char* argv[]) { + simptr sim; + double lbounds[2]; + double hbounds[2]; + double params[10]; + const char* species[1] = {"ATP"}; + enum MolecState states[1] = {MSsoln}; + + smolSetDebugMode(1); + + lbounds[0] = -50.0; + lbounds[1] = -50.0; + hbounds[0] = 50.0; + hbounds[1] = 50.0; + + sim = smolNewSim(2,lbounds,hbounds); + + smolSetRandomSeed(sim,1); + smolSetSimTimes(sim, 0.0, 250.0, 0.01); + + smolSetPartitions(sim, "molperbox", 4); + smolSetPartitions(sim, "boxsize", 12.5); + + smolAddSpecies(sim, "ACA", ""); + smolAddSpecies(sim, "ATP", ""); + smolAddSpecies(sim, "cAMP", ""); + smolAddSpecies(sim, "cAR1", ""); + + smolSetSpeciesMobility(sim, "ACA", MSall, 1, 0, 0); + smolSetSpeciesMobility(sim, "ATP", MSall, 1, 0, 0); + smolSetSpeciesMobility(sim, "cAMP", MSall, 1, 0, 0); + smolSetSpeciesMobility(sim, "cAR1", MSall, 1, 0, 0); + + + smolAddSurface(sim, "Membrane00"); + smolSetSurfaceAction(sim, "Membrane00", PFboth, "ATP", MSsoln, SAreflect, NULL); + params[0] = -20.0; + params[1] = 20.0; + params[2] = 10.0; + params[3] = 20.0; + params[4] = 20.0; + smolAddPanel(sim, "Membrane00", PSsph, "", "", params); + + smolAddCompartment(sim, "Cell00"); + smolAddCompartmentSurface(sim, "Cell00", "Membrane00"); + smolAddCompartmentPoint(sim, "Cell00", params); + + smolAddSurfaceMolecules(sim, "ACA", MSdown, 30, "Membrane00", PSall, "all", 0); + smolAddSurfaceMolecules(sim, "cAR1", MSup, 30, "Membrane00", PSall, "all", 0); + + smolAddReaction(sim, "r100", "", MSall, "", MSall, 1, species, states, 0.02); + smolSetReactionRegion(sim, "r100", "Cell00", ""); + + smolUpdateSim(sim); + smolDisplaySim(sim); + smolRunSim(sim); + smolFreeSim(sim); + return 0; } + diff --git a/smoldyn-2.72-mac/examples/S97_libsmoldyn/test1.cpp b/smoldyn-2.72-mac/examples/S97_libsmoldyn/test1.cpp new file mode 100644 index 000000000..c1b3846ae --- /dev/null +++ b/smoldyn-2.72-mac/examples/S97_libsmoldyn/test1.cpp @@ -0,0 +1,93 @@ +//#include + +#include "libsmoldyn.h" + +/**** Compiling and linking, for Macs **** + +Compile source code to object code with either of: +g++ -Wall -O0 -g -c test1.c +gcc -Wall -O0 -g -c test1.c + +Static link, if Libsmoldyn was compiled with OpenGL: +(gcc cannot be used for linking because libsmoldyn is in C++ and is a static +library) g++ test1.o -L/usr/local/lib +-I/System/Library/Frameworks/OpenGL.framework/Headers +-I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework +OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries +-o test1 -lsmoldyn_static -ltiff + +Dynamic link, if Libsmoldyn was compiled with OpenGL, with either of: +gcc test1.o -L/usr/local/lib +-I/System/Library/Frameworks/OpenGL.framework/Headers +-I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework +OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries +-o test1 -lsmoldyn_shared -ltiff g++ test1.o -L/usr/local/lib +-I/System/Library/Frameworks/OpenGL.framework/Headers +-I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework +OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries +-o test1 -lsmoldyn_shared -ltiff +*/ + +int main(int argc, char* argv[]) +{ + simptr sim; + double lbounds[2]; + double hbounds[2]; + double params[10]; + const char* species[1] = {"ATP"}; + enum MolecState states[1] = {MSsoln}; + + smolSetDebugMode(1); + + lbounds[0] = -50.0; + lbounds[1] = -50.0; + hbounds[0] = 50.0; + hbounds[1] = 50.0; + + sim = smolNewSim(2, lbounds, hbounds); + + smolSetRandomSeed(sim, 1); + smolSetSimTimes(sim, 0.0, 250.0, 0.01); + + smolSetPartitions(sim, "molperbox", 4); + smolSetPartitions(sim, "boxsize", 12.5); + + smolAddSpecies(sim, "ACA", ""); + smolAddSpecies(sim, "ATP", ""); + smolAddSpecies(sim, "cAMP", ""); + smolAddSpecies(sim, "cAR1", ""); + + smolSetSpeciesMobility(sim, "ACA", MSall, 1, 0, 0); + smolSetSpeciesMobility(sim, "ATP", MSall, 1, 0, 0); + smolSetSpeciesMobility(sim, "cAMP", MSall, 1, 0, 0); + smolSetSpeciesMobility(sim, "cAR1", MSall, 1, 0, 0); + + smolAddSurface(sim, "Membrane00"); + smolSetSurfaceAction(sim, "Membrane00", PFboth, "ATP", MSsoln, SAreflect, NULL); + params[0] = -20.0; + params[1] = 20.0; + params[2] = 10.0; + params[3] = 20.0; + params[4] = 20.0; + smolAddPanel(sim, "Membrane00", PSsph, "", "", params); + + smolAddCompartment(sim, "Cell00"); + smolAddCompartmentSurface(sim, "Cell00", "Membrane00"); + smolAddCompartmentPoint(sim, "Cell00", params); + + smolAddSurfaceMolecules( + sim, "ACA", MSdown, 30, "Membrane00", PSall, "all", 0); + smolAddSurfaceMolecules( + sim, "cAR1", MSup, 30, "Membrane00", PSall, "all", 0); + + smolAddReaction( + sim, "r100", "", MSall, "", MSall, 1, species, states, 0.02); + smolSetReactionRegion(sim, "r100", "Cell00", ""); + + smolUpdateSim(sim); + smolDisplaySim(sim); + smolRunSim(sim); + smolFreeSim(sim); + return 0; +} + diff --git a/smoldyn-2.72-mac/examples/S97_libsmoldyn/testcode/testcode.c b/smoldyn-2.72-mac/examples/S97_libsmoldyn/testcode/testcode.c new file mode 100644 index 000000000..83addeb9f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S97_libsmoldyn/testcode/testcode.c @@ -0,0 +1,89 @@ +/* Steve Andrews, 3/16/2011 */ + +/**** Compiling and linking **** + +Compile source code to object code with: +gcc -Wall -O0 -g -c testcode.c + +Static link, if Libsmoldyn was compiled without OpenGL: +gcc testcode.o /usr/local/lib/libsmoldyn_static.a -o testcode + +Dynamic link, if Libsmoldyn was compiled without OpenGL: +gcc testcode.o -o testcode -lsmoldyn_shared + +Static link, if Libsmoldyn was compiled with OpenGL: +gcc testcode.o /usr/local/lib/libsmoldyn_static.a -I/System/Library/Frameworks/OpenGL.framework/Headers -I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries -o testcode -ltiff + +Dynamic link, if Libsmoldyn was compiled with OpenGL: +gcc testcode.o -I/System/Library/Frameworks/OpenGL.framework/Headers -I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries -o testcode -lsmoldyn_shared -ltiff +*/ + + +#include +#include +#include +#include // This line is required for accessing Libsmoldyn + +int main() { + simptr sim; + double v1[3],v2[3],color[4],t; + char **products; + enum MolecState prodstates[2]; + int ctr,ctf; + + sim=NULL; + printf("Test program.\n"); + + products=(char**) calloc(2,sizeof(char*)); + products[0]=(char*) calloc(256,sizeof(char)); + products[1]=(char*) calloc(256,sizeof(char)); + + smolSetDebugMode(1); + v1[0]=-100; + v1[1]=-100; + v1[2]=-10; + v2[0]=100; + v2[1]=100; + v2[2]=10; + sim=smolNewSim(3,v1,v2); + smolSetSimTimes(sim,0,2,0.001); + smolSetBoundaryType(sim,-1,-1,'p'); + smolAddMolList(sim,"rlist"); + smolAddMolList(sim,"flist"); + smolAddSpecies(sim,"rabbit","rlist"); + smolAddSpecies(sim,"fox","flist"); + smolSetSpeciesMobility(sim,"all",MSall,100,NULL,NULL); + strcpy(products[0],"rabbit"); + strcpy(products[1],"rabbit"); + prodstates[0]=MSsoln; + prodstates[1]=MSsoln; + smolAddReaction(sim,"r1","rabbit",MSsoln,NULL,MSnone,2,(const char**) products,prodstates,10); + strcpy(products[0],"fox"); + strcpy(products[1],"fox"); + smolAddReaction(sim,"r2","rabbit",MSsoln,"fox",MSsoln,2,(const char**) products,prodstates,8000); + smolAddReaction(sim,"r3","fox",MSsoln,NULL,MSnone,0,NULL,NULL,10); + smolAddSolutionMolecules(sim,"rabbit",1000,v1,v2); + smolAddSolutionMolecules(sim,"fox",1000,v1,v2); + + smolSetGraphicsParams(sim,"opengl",5,0); + color[0]=1; + color[1]=0; + color[2]=0; + color[3]=1; + smolSetMoleculeStyle(sim,"rabbit",MSall,2,color); + color[0]=0; + color[1]=1; + color[2]=0; + smolSetMoleculeStyle(sim,"fox",MSall,3,color); + smolUpdateSim(sim); + smolDisplaySim(sim); +// smolRunSim(sim); + + for(t=0.1;t<2;t+=0.1) { + smolRunSimUntil(sim,t); + ctr=smolGetMoleculeCount(sim,"rabbit",MSall); + ctf=smolGetMoleculeCount(sim,"fox",MSall); + printf("t= %g, rabbit = %i, fox=%i\n",t,ctr,ctf); } + + return 0; } + diff --git a/smoldyn-2.72-mac/examples/S97_libsmoldyn/testcode/testcode.cpp b/smoldyn-2.72-mac/examples/S97_libsmoldyn/testcode/testcode.cpp new file mode 100644 index 000000000..353274406 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S97_libsmoldyn/testcode/testcode.cpp @@ -0,0 +1,100 @@ +/* Steve Andrews, 3/16/2011 */ + +/**** Compiling and linking **** + +Compile source code to object code with: +gcc -Wall -O0 -g -c testcode.c + +Static link, if Libsmoldyn was compiled without OpenGL: +gcc testcode.o /usr/local/lib/libsmoldyn_static.a -o testcode + +Dynamic link, if Libsmoldyn was compiled without OpenGL: +gcc testcode.o -o testcode -lsmoldyn_shared + +Static link, if Libsmoldyn was compiled with OpenGL: +gcc testcode.o /usr/local/lib/libsmoldyn_static.a +-I/System/Library/Frameworks/OpenGL.framework/Headers +-I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework +OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries +-o testcode -ltiff + +Dynamic link, if Libsmoldyn was compiled with OpenGL: +gcc testcode.o -I/System/Library/Frameworks/OpenGL.framework/Headers +-I/System/Library/Frameworks/GLUT.framework/Headers -framework GLUT -framework +OpenGL -framework Cocoa -L/System/Library/Frameworks/OpenGL.framework/Libraries +-o testcode -lsmoldyn_shared -ltiff +*/ + +#include +#include +#include +#include // This line is required for accessing Libsmoldyn + +int main() +{ + simptr sim; + double v1[3], v2[3], color[4], t; + char ** products; + enum MolecState prodstates[2]; + int ctr, ctf; + + sim = NULL; + printf("Test program.\n"); + + products = (char **)calloc(2, sizeof(char *)); + products[0] = (char *)calloc(256, sizeof(char)); + products[1] = (char *)calloc(256, sizeof(char)); + + smolSetDebugMode(1); + v1[0] = -100; + v1[1] = -100; + v1[2] = -10; + v2[0] = 100; + v2[1] = 100; + v2[2] = 10; + sim = smolNewSim(3, v1, v2); + smolSetSimTimes(sim, 0, 2, 0.001); + smolSetBoundaryType(sim, -1, -1, 'p'); + smolAddMolList(sim, "rlist"); + smolAddMolList(sim, "flist"); + smolAddSpecies(sim, "rabbit", "rlist"); + smolAddSpecies(sim, "fox", "flist"); + smolSetSpeciesMobility(sim, "all", MSall, 100, NULL, NULL); + strcpy(products[0], "rabbit"); + strcpy(products[1], "rabbit"); + prodstates[0] = MSsoln; + prodstates[1] = MSsoln; + smolAddReaction(sim, "r1", "rabbit", MSsoln, NULL, MSnone, 2, + (const char **)products, prodstates, 10); + strcpy(products[0], "fox"); + strcpy(products[1], "fox"); + smolAddReaction(sim, "r2", "rabbit", MSsoln, "fox", MSsoln, 2, + (const char **)products, prodstates, 8000); + smolAddReaction(sim, "r3", "fox", MSsoln, NULL, MSnone, 0, NULL, NULL, 10); + smolAddSolutionMolecules(sim, "rabbit", 1000, v1, v2); + smolAddSolutionMolecules(sim, "fox", 1000, v1, v2); + + smolSetGraphicsParams(sim, "opengl", 5, 0); + color[0] = 1; + color[1] = 0; + color[2] = 0; + color[3] = 1; + smolSetMoleculeStyle(sim, "rabbit", MSall, 2, color); + color[0] = 0; + color[1] = 1; + color[2] = 0; + smolSetMoleculeStyle(sim, "fox", MSall, 3, color); + smolUpdateSim(sim); + smolDisplaySim(sim); + // smolRunSim(sim); + + for(t = 0.1; t < 2; t += 0.1) { + smolRunSimUntil(sim, t); + ctr = smolGetMoleculeCount(sim, "rabbit", MSall); + ctf = smolGetMoleculeCount(sim, "fox", MSall); + printf("t= %g, rabbit = %i, fox=%i\n", t, ctr, ctf); + } + + return 0; +} + diff --git a/smoldyn-2.72-mac/examples/S98_utilityprograms/SmolCrowd/out2D50.txt b/smoldyn-2.72-mac/examples/S98_utilityprograms/SmolCrowd/out2D50.txt new file mode 100644 index 000000000..7f8eccd18 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S98_utilityprograms/SmolCrowd/out2D50.txt @@ -0,0 +1,75 @@ +# Smoldyn surface of spheres created by program SmolCrowd +# File name: out2D50.txt +# dim=2, rmin=5.000000, gamma=0.000000, phi=0.400553 +# dim 0: low=0.000000, high=100.000000 +# dim 1: low=0.000000, high=100.000000 + + +start_surface +name spheres +action_both all r +color 0.8 0.8 0.8 0.4 +panel s 5.963177 34.402166 5.000000 22 +panel s 2.463464 94.320939 5.000000 22 +panel s 102.463464 94.320939 5.000000 22 +panel s 15.213032 20.125848 5.000000 22 +panel s 28.453043 14.022119 5.000000 22 +panel s 88.625693 95.500834 5.000000 22 +panel s 88.625693 -4.499166 5.000000 22 +panel s 37.493503 86.069110 5.000000 22 +panel s 55.766209 14.684012 5.000000 22 +panel s 71.076807 95.677912 5.000000 22 +panel s 71.076807 -4.322088 5.000000 22 +panel s 33.214536 75.279594 5.000000 22 +panel s 15.954590 36.091171 5.000000 22 +panel s 25.741522 91.179099 5.000000 22 +panel s 86.775389 78.963976 5.000000 22 +panel s 48.297619 60.631176 5.000000 22 +panel s 93.067283 41.768147 5.000000 22 +panel s 68.925771 23.602428 5.000000 22 +panel s 57.498291 2.556130 5.000000 22 +panel s 57.498291 102.556130 5.000000 22 +panel s 19.689424 81.216049 5.000000 22 +panel s 44.629050 45.395471 5.000000 22 +panel s 9.635278 11.777496 5.000000 22 +panel s 44.483577 27.592646 5.000000 22 +panel s 41.614668 95.370114 5.000000 22 +panel s 41.614668 -4.629886 5.000000 22 +panel s 99.964269 62.140001 5.000000 22 +panel s -0.035731 62.140001 5.000000 22 +panel s 28.489249 44.918589 5.000000 22 +panel s 23.830021 25.960340 5.000000 22 +panel s 77.670661 4.979254 5.000000 22 +panel s 77.670661 104.979254 5.000000 22 +panel s 14.273807 93.309597 5.000000 22 +panel s 67.790409 52.472926 5.000000 22 +panel s 80.251352 29.524809 5.000000 22 +panel s 56.681938 69.452506 5.000000 22 +panel s 96.626100 24.506691 5.000000 22 +panel s -3.373900 24.506691 5.000000 22 +panel s 62.824063 85.485164 5.000000 22 +panel s 75.078509 73.499863 5.000000 22 +panel s 84.925674 68.518290 5.000000 22 +panel s 45.238503 78.260810 5.000000 22 +panel s 0.256355 75.184592 5.000000 22 +panel s 100.256355 75.184592 5.000000 22 +panel s 79.530761 89.159774 5.000000 22 +panel s 20.135775 3.003773 5.000000 22 +panel s 20.135775 103.003773 5.000000 22 +panel s 12.488640 70.880765 5.000000 22 +panel s 44.758525 15.376179 5.000000 22 +panel s 85.495729 13.116454 5.000000 22 +panel s 52.505514 89.242120 5.000000 22 +panel s 53.970859 51.050682 5.000000 22 +panel s 53.464913 33.705285 5.000000 22 +panel s 80.883314 56.874177 5.000000 22 +panel s 33.120647 33.328762 5.000000 22 +panel s 11.287124 60.836415 5.000000 22 +panel s 36.980617 63.182895 5.000000 22 +panel s 67.688432 37.024772 5.000000 22 +panel s 43.629951 5.288351 5.000000 22 +panel s 22.943682 57.863658 5.000000 22 +panel s 22.572859 68.290922 5.000000 22 +end_surface + +end_file diff --git a/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/sample-surface.wrl b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/sample-surface.wrl new file mode 100644 index 000000000..72c138909 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/sample-surface.wrl @@ -0,0 +1,5584 @@ +#VRML V2.0 utf8 CosmoWorlds V1.0 + +Transform { + children [ + Shape { +Material { + ambientIntensity 0.2 + diffuseColor 1 0.8 0.4 + emissiveColor 0 0 0 + specularColor 0.3 0.3 0.3 + shininess 0.2 + transparency 0 +} +geometry IndexedFaceSet { + coord Coordinate { + point [ + 648.027 2.01333 2, + 648.04 0 2, + 648.04 2 0, + 648.04 0 0, + 653.984 1.992 0.016, + 656 1.98667 0.0266666, + 657.973 0 2.01333, + 657.96 0 0, + 657.96 2 2, + 646.04 4 2, + 648 4 0.04, + 650 3.98667 0.0266666, + 652 3.98667 0.0266666, + 653.973 3.98667 2, + 656 3.96 2, + 648 5.96 2, + 650 5.96 2, + 652 5.96 2, + 650.016 0.016 3.992, + 648.04 2 4, + 657.98 1.99 4.01, + 659.96 0 4, + 648.027 4 3.98667, + 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+ 0 -1 0, + -0.0196041 -0.999808 0, + -0.999201 -0.039968 0, + 0.706824 -0.0282729 -0.706824, + 0.0196003 -0.999616 -0.0196003, + -0.0196003 -0.999616 -0.0196003, + -0.999002 -0.03996 -0.01998, + 0.01998 -0.03996 -0.999002, + -0.01998 -0.03996 -0.999002 ] + } + normalPerVertex TRUE +} +} +] +} diff --git a/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/sample.txt b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/sample.txt new file mode 100644 index 000000000..cadfbd5a3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/sample.txt @@ -0,0 +1,2681 @@ +# Smoldyn surface data file automatically generated by wrl2smol +# input file: sample-surface.wrl +# output file: sample.txt + +max_panels tri 2673 + +panel tri 648.04 0 2 648.04 0 0 648.04 2 0 cell1 +panel tri 648.04 0 2 648.04 2 0 648.027 2.01333 2 cell2 +panel tri 657.96 2 2 657.96 0 0 657.973 0 2.01333 cell3 +panel tri 657.96 2 2 656 1.98667 0.0266666 657.96 0 0 cell4 +panel tri 648 4 0.04 646.04 4 2 648.027 2.01333 2 cell5 +panel tri 648 4 0.04 648.027 2.01333 2 650 3.98667 0.0266666 cell6 +panel tri 648.027 2.01333 2 648.04 2 0 650 3.98667 0.0266666 cell7 +panel tri 653.984 1.992 0.016 653.973 3.98667 2 652 3.98667 0.0266666 cell8 +panel tri 653.973 3.98667 2 656 1.98667 0.0266666 656 3.96 2 cell9 +panel tri 653.984 1.992 0.016 656 1.98667 0.0266666 653.973 3.98667 2 cell10 +panel tri 656 1.98667 0.0266666 657.96 2 2 656 3.96 2 cell11 +panel tri 648 5.96 2 646.04 4 2 648 4 0.04 cell12 +panel tri 648 5.96 2 650 3.98667 0.0266666 650 5.96 2 cell13 +panel tri 648 4 0.04 650 3.98667 0.0266666 648 5.96 2 cell14 +panel tri 650 5.96 2 652 3.98667 0.0266666 652 5.96 2 cell15 +panel tri 650 3.98667 0.0266666 652 3.98667 0.0266666 650 5.96 2 cell16 +panel tri 652 3.98667 0.0266666 653.973 3.98667 2 652 5.96 2 cell17 +panel tri 648.04 2 4 648.04 0 2 648.027 2.01333 2 cell18 +panel tri 648.04 2 4 650.016 0.016 3.992 648.04 0 2 cell19 +panel tri 657.973 0 2.01333 657.98 1.99 4.01 657.96 2 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659.98 1.99 8.01 659.96 2 6 cell54 +panel tri 659.973 0 6.01333 661.973 0 8.01333 659.98 1.99 8.01 cell55 +panel tri 652.027 2 7.98667 650.027 2 5.98667 652 3.98 5.98 cell56 +panel tri 654 3.96 8 652 3.98 5.98 654 3.96 6 cell57 +panel tri 654 3.96 8 652.027 2 7.98667 652 3.98 5.98 cell58 +panel tri 654 3.96 8 654 3.96 6 656 3.96 6 cell59 +panel tri 654 3.96 8 656 3.96 6 656 3.96 8 cell60 +panel tri 656 3.96 8 656 3.96 6 658 3.96 6 cell61 +panel tri 656 3.96 8 658 3.96 6 658 3.96 8 cell62 +panel tri 659.98 1.99 8.01 658 3.96 6 659.96 2 6 cell63 +panel tri 658 3.96 8 658 3.96 6 659.98 1.99 8.01 cell64 +panel tri 652.027 2 7.98667 654 0 9.96 652.027 0 7.98667 cell65 +panel tri 654 2 9.96 654 0 9.96 652.027 2 7.98667 cell66 +panel tri 654 0 9.96 654 2 9.96 656.027 2 9.98667 cell67 +panel tri 654 0 9.96 656.027 2 9.98667 656.027 0 9.98667 cell68 +panel tri 661.973 0 8.01333 661.973 1.98667 10 659.98 1.99 8.01 cell69 +panel tri 661.973 0 8.01333 663.973 0 10.0133 661.973 1.98667 10 cell70 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658 1.98 11.98 cell87 +panel tri 660 3.96 10 661.973 1.98667 10 660 1.98 11.98 cell88 +panel tri 658.027 0 13.9867 656.04 0 12 658 1.98 11.98 cell89 +panel tri 660 1.96 14 658 1.98 11.98 660 1.98 11.98 cell90 +panel tri 660 1.96 14 658.027 0 13.9867 658 1.98 11.98 cell91 +panel tri 660 1.96 14 660 1.98 11.98 662 1.96 12 cell92 +panel tri 660 1.96 14 662 1.96 12 662 1.96 14 cell93 +panel tri 662 1.96 14 662 1.96 12 664 1.96 12 cell94 +panel tri 662 1.96 14 664 1.96 12 664 1.96 14 cell95 +panel tri 664 1.96 12 666 1.96 14 664 1.96 14 cell96 +panel tri 664 1.96 12 665.973 0 12.0133 666 1.96 14 cell97 +panel tri 666 1.96 14 668 0 12.04 668 1.98 14.02 cell98 +panel tri 665.973 0 12.0133 668 0 12.04 666 1.96 14 cell99 +panel tri 668 1.98 14.02 670 0 12.04 670 1.98 14.02 cell100 +panel tri 668 0 12.04 670 0 12.04 668 1.98 14.02 cell101 +panel tri 670 1.98 14.02 672 0 12.04 672 1.98 14.02 cell102 +panel tri 670 0 12.04 672 0 12.04 670 1.98 14.02 cell103 +panel tri 672 0 12.04 673.96 0 14 672 1.98 14.02 cell104 +panel tri 660.027 0 15.9867 658.027 0 13.9867 660 1.96 14 cell105 +panel tri 662 1.96 16 660 1.96 14 662 1.96 14 cell106 +panel tri 662 1.96 16 660.027 0 15.9867 660 1.96 14 cell107 +panel tri 662 1.96 16 662 1.96 14 664 1.96 14 cell108 +panel tri 662 1.96 16 664 1.96 14 664 1.96 16 cell109 +panel tri 664 1.96 16 664 1.96 14 666 1.96 14 cell110 +panel tri 664 1.96 16 666 1.96 14 666.027 1.98667 16 cell111 +panel tri 668 1.98 14.02 666.027 1.98667 16 666 1.96 14 cell112 +panel tri 673.973 2 16.0133 673.96 0 14 673.973 0 16.0133 cell113 +panel tri 673.973 2 16.0133 672 1.98 14.02 673.96 0 14 cell114 +panel tri 668 3.96 16 666.027 1.98667 16 668 1.98 14.02 cell115 +panel tri 668 3.96 16 670 1.98 14.02 670 3.96 16 cell116 +panel tri 668 1.98 14.02 670 1.98 14.02 668 3.96 16 cell117 +panel tri 670 3.96 16 672 1.98 14.02 672 3.96 16 cell118 +panel tri 670 1.98 14.02 672 1.98 14.02 670 3.96 16 cell119 +panel tri 672 1.98 14.02 673.973 2 16.0133 672 3.96 16 cell120 +panel tri 662.027 0 17.9867 660.027 0 15.9867 662 1.96 16 cell121 +panel tri 664 1.96 18 662 1.96 16 664 1.96 16 cell122 +panel tri 664 1.96 18 662.027 0 17.9867 662 1.96 16 cell123 +panel tri 664 1.96 18 664 1.96 16 666.027 1.98667 16 cell124 +panel tri 664 1.96 18 666.027 1.98667 16 666.027 1.98667 18 cell125 +panel tri 675.96 2 18 673.973 0 16.0133 675.973 0 18.0133 cell126 +panel tri 673.973 2 16.0133 673.973 0 16.0133 675.96 2 18 cell127 +panel tri 666.027 1.98667 16 668 3.96 18 666.027 1.98667 18 cell128 +panel tri 668 3.96 16 668 3.96 18 666.027 1.98667 16 cell129 +panel tri 668 3.96 18 668 3.96 16 670 3.96 16 cell130 +panel tri 668 3.96 18 670 3.96 16 670 3.96 18 cell131 +panel tri 670 3.96 18 670 3.96 16 672 3.96 16 cell132 +panel tri 670 3.96 18 672 3.96 16 672 3.96 18 cell133 +panel tri 672 3.96 16 674 3.96 18 672 3.96 18 cell134 +panel tri 672 3.96 16 673.973 2 16.0133 674 3.96 18 cell135 +panel tri 673.973 2 16.0133 675.96 2 18 674 3.96 18 cell136 +panel tri 662.027 0 17.9867 664 1.96 20 662.04 0 20 cell137 +panel tri 664 1.96 18 664 1.96 20 662.027 0 17.9867 cell138 +panel tri 664 1.96 20 664 1.96 18 666.027 1.98667 18 cell139 +panel tri 664 1.96 20 666.027 1.98667 18 666.027 1.98667 20 cell140 +panel tri 675.973 0 18.0133 675.98 1.99 20.01 675.96 2 18 cell141 +panel tri 675.973 0 18.0133 677.973 0 20.0133 675.98 1.99 20.01 cell142 +panel tri 734 2 18.04 732.027 2 20.0133 734 0.0266666 20.0133 cell143 +panel tri 734 2 18.04 736 0.0266666 20.0133 736 2 18.04 cell144 +panel tri 734 0.0266666 20.0133 736 0.0266666 20.0133 734 2 18.04 cell145 +panel tri 736 0.0266666 20.0133 737.973 2 20.0133 736 2 18.04 cell146 +panel tri 666.027 1.98667 18 668 3.96 20 666.027 1.98667 20 cell147 +panel tri 668 3.96 18 668 3.96 20 666.027 1.98667 18 cell148 +panel tri 668 3.96 20 668 3.96 18 670 3.96 18 cell149 +panel tri 668 3.96 20 670 3.96 18 670 3.96 20 cell150 +panel tri 670 3.96 20 670 3.96 18 672 3.96 18 cell151 +panel tri 670 3.96 20 672 3.96 18 672 3.96 20 cell152 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diff --git a/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/tetrahedron.txt b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/tetrahedron.txt new file mode 100644 index 000000000..118351c56 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/tetrahedron.txt @@ -0,0 +1,16 @@ +# Smoldyn surface data file automatically generated by wrl2smol +# input file: tetrahedron.wrl +# output file: tetrahedron.txt + +max_panels tri 4 + +panel tri -1 -1 1 -1 1 -1 1 -1 -1 tet1 +panel tri -1 1 -1 -1 -1 1 1 1 1 tet2 +panel tri 1 -1 -1 1 1 1 -1 -1 1 tet3 +panel tri 1 1 1 1 -1 -1 -1 1 -1 tet4 +neighbors tet1 tet2 tet3 tet4 +neighbors tet2 tet1 tet3 tet4 +neighbors tet3 tet1 tet2 tet4 +neighbors tet4 tet1 tet2 tet3 + +end_file diff --git a/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/tetrahedron.wrl b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/tetrahedron.wrl new file mode 100644 index 000000000..fb6022fc3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S98_utilityprograms/wrl2smol/tetrahedron.wrl @@ -0,0 +1,47 @@ +#VRML V2.0 utf8 +# +# tetrahedron.wrl 10 August 1999 +# +# Rikk Carey and Gavin Bell, +# The Annotated VRML 2.0 Reference Manual, +# pages 198-199 +# + +Viewpoint { description "Initial view" position 0 0 9 } + +NavigationInfo { type "EXAMINE" } + +# +# A tetrahedron, with 4 vertices and 4 faces and a color at each vertex. +# +Transform { + translation 1.5 -1.5 0.0 + children Shape { + appearance DEF A Appearance { material Material { } } + geometry IndexedFaceSet { + coord Coordinate { + point [ + 1.0 1.0 1.0, + 1.0 -1.0 -1.0, + -1.0 1.0 -1.0, + -1.0 -1.0 1.0, + ] + } + coordIndex [ + 3, 2, 1, -1, + 2, 3, 0, -1, + 1, 0, 3, -1, + 0, 1, 2, -1, + ] + color Color { + color [ + 0.0 1.0 0.0, + 1.0 1.0 1.0, + 0.0 0.0 1.0, + 1.0 0.0 0.0 + ] + } + colorPerVertex TRUE + } + } +} diff --git a/smoldyn-2.72-mac/examples/S99_more/Min/Min1.txt b/smoldyn-2.72-mac/examples/S99_more/Min/Min1.txt new file mode 100644 index 000000000..7748b87f3 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Min/Min1.txt @@ -0,0 +1,117 @@ +# File Min1.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# units are micron, second + +define D_D 2.5 # MinD diffusion coefficient (um^2/s) +define D_E 2.5 # MinE diffusion coefficient (um^2/s) +define D_d 0.01 # MinD_ATP(front) diff. coeff. (um^2/s) +define D_de 0.01 # MinDMinE(front) diff. coeff. (um^2/s) +define SIGMA_D_D2T 1 # MinD phosphorylation rate (s^-1) +define SIGMA_D 0.025 # MinD_ATP adsorption coeff. (um/s) +define SIGMA_dD 0.0015 # cooperative adsorption coeff. (um^3/s) +define SIGMA_de 0.7 # desorption rate of MinDMinE (s^-1) +define SIGMA_E 0.093 # MinE binding to surface-bound MinD (um^3/s) + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 2 # half of cell length +define L_PARAM2 1.5 # half of cell length minus radius + +define NUMBER_MIND 4000 # number of MinD in cell +define NUMBER_MINE 1400 # number of MinE in cell + +define TIME_STOP 500 # stopping time + +#define KICK_START 1 # start with MinD_ATP at an end + +random_seed 1 + +graphics opengl +graphic_iter 100 + +#tiff_name movie/MinMovie +#tiff_iter 200 +#tiff_min 1 +#tiff_max 200 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.002 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +species MinD_ATP +species MinD_ADP +species MinE +species MinDMinE + +molecule_lists list1 list2 list3 list4 list5 +mol_list MinD_ATP(soln) list1 +mol_list MinD_ATP(front) list2 +mol_list MinD_ADP(all) list3 +mol_list MinE(all) list4 +mol_list MinDMinE(all) list5 + +difc MinD_ATP(solution) D_D +difc MinD_ATP(front) D_d +difc MinD_ADP(solution) D_D +difc MinE(solution) D_E +difc MinDMinE(front) D_de + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinDMinE(front) 0.2 1 0.2 # MinDMinE is bright green +display_size all(solution) 2 +display_size all(front) 4 + +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front SIGMA_D # reaction 1a +polygon both edge +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +reaction rxn1b MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) SIGMA_dD +product_placement rxn1b unbindrad UNBINDRAD +reaction rxn1c MinD_ATP(fsoln) + MinDMinE(front) -> MinD_ATP(front) + MinDMinE(front) SIGMA_dD +product_placement rxn1c unbindrad UNBINDRAD +reaction rxn2 MinE(fsoln) + MinD_ATP(front) -> MinDMinE(front) SIGMA_E +reaction rxn3 MinDMinE(front) -> MinD_ADP(fsoln) + MinE(fsoln) SIGMA_de +reaction rxn4 MinD_ADP -> MinD_ATP SIGMA_D_D2T + +ifundefine KICK_START + surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +else + surface_mol NUMBER_MIND MinD_ATP(front) membrane hemi hemi1 +endif +compartment_mol NUMBER_MINE MinE cell + + +#output_files MinSave.txt FILEROOTout.txt +cmd B pause +#cmd i 0 TIME_STOP 100 overwrite MinSave.txt +#cmd i 0 TIME_STOP 100 savesim MinSave.txt +#cmd i 0 TIME_STOP 2 molmoments MinD_ATP(front) FILEROOTout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/Min/Min4.txt b/smoldyn-2.72-mac/examples/S99_more/Min/Min4.txt new file mode 100644 index 000000000..67101a128 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Min/Min4.txt @@ -0,0 +1,115 @@ +# File Min1.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# units are micron, second + +define D_D 2.5 # MinD diffusion coefficient (um^2/s) +define D_E 2.5 # MinE diffusion coefficient (um^2/s) +define D_d 0.01 # MinD_ATP(front) diff. coeff. (um^2/s) +define D_de 0.01 # MinDMinE(front) diff. coeff. (um^2/s) +define SIGMA_D_D2T 1 # MinD phosphorylation rate (s^-1) +define SIGMA_D 0.025 # MinD_ATP adsorption coeff. (um/s) +define SIGMA_dD 0.0015 # cooperative adsorption coeff. (um^3/s) +define SIGMA_de 0.7 # desorption rate of MinDMinE (s^-1) +define SIGMA_E 0.093 # MinE binding to surface-bound MinD (um^3/s) + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 4 # half of cell length +define L_PARAM2 3.5 # half of cell length minus radius + +define NUMBER_MIND 8000 # number of MinD in cell +define NUMBER_MINE 2800 # number of MinE in cell + +define TIME_STOP 500 # stopping time + +#define KICK_START 1 # start with MinD_ATP at an end + +#tiff_name movie/MinMovie +#tiff_iter 200 +#tiff_min 1 +#tiff_max 200 + +graphics opengl +graphic_iter 100 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.002 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +species MinD_ATP +species MinD_ADP +species MinE +species MinDMinE + +molecule_lists list1 list2 list3 list4 list5 +mol_list MinD_ATP(soln) list1 +mol_list MinD_ATP(front) list2 +mol_list MinD_ADP(all) list3 +mol_list MinE(all) list4 +mol_list MinDMinE(all) list5 + +difc MinD_ATP(solution) D_D +difc MinD_ATP(front) D_d +difc MinD_ADP(solution) D_D +difc MinE(solution) D_E +difc MinDMinE(front) D_de + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinDMinE(front) 0.2 1 0.2 # MinDMinE is bright green +display_size all(solution) 2 +display_size all(front) 4 + +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front SIGMA_D # reaction 1a +polygon both edge +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +reaction rxn1b MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) SIGMA_dD +product_placement rxn1b unbindrad UNBINDRAD +reaction rxn1c MinD_ATP(fsoln) + MinDMinE(front) -> MinD_ATP(front) + MinDMinE(front) SIGMA_dD +product_placement rxn1c unbindrad UNBINDRAD +reaction rxn2 MinE(fsoln) + MinD_ATP(front) -> MinDMinE(front) SIGMA_E +reaction rxn3 MinDMinE(front) -> MinD_ADP(fsoln) + MinE(fsoln) SIGMA_de +reaction rxn4 MinD_ADP -> MinD_ATP SIGMA_D_D2T + +ifundefine KICK_START + surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +else + surface_mol NUMBER_MIND MinD_ATP(front) membrane hemi hemi1 +endif +compartment_mol NUMBER_MINE MinE cell + + +#output_files MinSave.txt FILEROOTout.txt +cmd B pause +#cmd i 0 TIME_STOP 100 overwrite MinSave.txt +#cmd i 0 TIME_STOP 100 savesim MinSave.txt +#cmd i 0 TIME_STOP 2 molmoments MinD_ATP(front) FILEROOTout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/Min/Min4a.txt b/smoldyn-2.72-mac/examples/S99_more/Min/Min4a.txt new file mode 100755 index 000000000..2d5ee1c1c --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Min/Min4a.txt @@ -0,0 +1,209 @@ +# File Min1.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# units are micron, second + + +define ONE 0.02 # MinD(dimer)_MinE(front) diff. coeff. (um^2/s) +define TWO 0.02 # MinD(dimer) diff. coeff. (um^2/s) +define THREE 2 # MinD(dimer) diffusion coefficient (um^2/s) +define FOUR 0.02 # MinD(monomer)_MinE(front) diff. coeff. (um^2/s) +define FIVE 2.5 # MinD(monomer) diffusion coefficient (um^2/s) +define SIX 2 # MinE diffusion coefficient (um^2/s) +define SEVEN 0.02 # MinD(monomer) diff. coeff. (um^2/s) +define EIGHT 1 # MinD phosphorylation rate (s^-1) +define NINE 0.025 # MinD_ATP adsorption coeff. (um/s) +define TEN 0.0015 # cooperative adsorption coeff. (um^3/s) +define ELEVEN 0.7 # rate of MinD(monomer/dimer)_MinE breakdown (s^-1) +define TWELVE 0.093 # MinE binding to surface-bound MinD (um^3/s) +define THIRTEEN 10 # MinD dissociation constant +define FOURTEEN 0.1 # MinD association constant + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 2 # half of cell length +define L_PARAM2 1.5 # half of cell length minus radius + +define NUMBER_MIND 4000 # number of MinD in cell +define NUMBER_MINE 1400 # number of MinE in cell + +define TIME_STOP 300 # stopping time + +define KICK_START 1 # start with MinD_ATP at an end + + +graphics opengl +# graphic_iter 100 + +# tiff_name movie/MinMovie +# tiff_iter 200 +# tiff_min 1 +# tiff_max 200 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.002 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +max_species 10 +species MinD_ATP +species MinD_ADP +species MinE +species MinD_ATP_MinE +species MinD_ATP.MinD_ATP +species MinD_ADP.MinD_ATP +species MinD_ADP.MinD_ADP +species MinD_ATP.MinD_ATP_MinE +species MinD_ADP.MinD_ATP_MinE + +# molecule_lists list1 list2 list3 list4 list5 list6 list7 list8 list9 list10 list11 +# mol_list MinD_ATP(soln) list1 +# mol_list MinD_ATP(front) list2 +# mol_list MinD_ADP(all) list3 +# mol_list MinE(all) list4 +# mol_list MinD_ATP_MinE(all) list5 +# mol_list MinD_ATP.MinD_ATP(soln) list6 +# mol_list MinD_ADP.MinD_ATP(soln) list7 +# mol_list MinD_ADP.MinD_ADP(soln) list8 +# mol_list MinD_ATP.MinD_ATP(front) list9 +# mol_list MinD_ADP.MinD_ATP(front) list10 + +max_mol 20000 +difc MinD_ATP(solution) FIVE +difc MinD_ATP(front) SEVEN +difc MinD_ADP(solution) FIVE +difc MinE(solution) SIX +difc MinD_ATP_MinE(front) FOUR +difc MinD_ATP.MinD_ATP(solution) THREE +difc MinD_ADP.MinD_ATP(solution) THREE +difc MinD_ADP.MinD_ADP(solution) THREE +difc MinD_ATP.MinD_ATP(front) TWO +difc MinD_ADP.MinD_ATP(front) TWO +difc MinD_ATP.MinD_ATP_MinE(front) ONE +difc MinD_ADP.MinD_ATP_MinE(front) ONE + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinD_ATP_MinE(front) 0.2 1 0.2 # MinD_ATP_MinE is bright green +color MinD_ATP.MinD_ATP(solution) 0.8 0.8 0.8 +color MinD_ADP.MinD_ATP(solution) 0.5 0.5 0.5 +color MinD_ADP.MinD_ADP(solution) 0.2 0.2 0.2 +color MinD_ATP.MinD_ATP(front) 0 1 0 +color MinD_ADP.MinD_ATP(front) 0 0 1 +color MinD_ATP.MinD_ATP_MinE(front) 0.5 0 0.5 +color MinD_ADP.MinD_ATP_MinE(front) 1 1 0 + +display_size all(solution) 2 +display_size all(front) 4 + +max_surface 1 +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front NINE # reaction 1a +rate MinD_ADP.MinD_ATP fsoln front NINE +rate MinD_ATP.MinD_ATP fsoln front NINE +polygon both edge +max_panels cylinder 1 +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +max_panels hemisphere 2 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +max_compartment 1 +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + + +reaction 1A MinD_ATP(fsoln) + MinD_ATP(fsoln) -> MinD_ATP.MinD_ATP(fsoln) FOURTEEN +reaction 1B MinD_ADP(fsoln) + MinD_ADP(fsoln) -> MinD_ADP.MinD_ADP(fsoln) FOURTEEN # necessary? +reaction 1C MinD_ADP(fsoln) + MinD_ATP(fsoln) -> MinD_ADP.MinD_ATP(fsoln) FOURTEEN +reaction 1D MinD_ATP(all) + MinD_ATP(front) -> MinD_ATP.MinD_ATP(front) FOURTEEN +reaction 1E MinD_ADP(fsoln) + MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) FOURTEEN + +reaction 2A MinD_ATP.MinD_ATP(fsoln) -> MinD_ATP(fsoln) + MinD_ATP(fsoln) THIRTEEN +product_placement 2A unbindrad UNBINDRAD +reaction 2B MinD_ADP.MinD_ADP(fsoln) -> MinD_ADP(fsoln) + MinD_ADP(fsoln) THIRTEEN # necessary? +product_placement 2B unbindrad UNBINDRAD +reaction 2C MinD_ADP.MinD_ATP(fsoln) -> MinD_ADP(fsoln) + MinD_ATP(fsoln) THIRTEEN +product_placement 2C unbindrad UNBINDRAD +reaction 2D MinD_ATP.MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) THIRTEEN +product_placement 2D unbindrad UNBINDRAD +reaction 2E MinD_ADP.MinD_ATP(front) -> MinD_ADP(fsoln) + MinD_ATP(front) THIRTEEN +product_placement 2E unbindrad UNBINDRAD + +reaction 3A MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) TEN +product_placement 3A unbindrad UNBINDRAD +reaction 3B MinD_ATP.MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP.MinD_ATP(front) + MinD_ATP(front) TEN +product_placement 3B unbindrad UNBINDRAD +reaction 3C MinD_ADP.MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP(front) TEN +product_placement 3C unbindrad UNBINDRAD +reaction 3D MinD_ATP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP(front) -> MinD_ATP.MinD_ATP(front) + MinD_ATP.MinD_ATP(front) TEN +product_placement 3D unbindrad UNBINDRAD +reaction 3E MinD_ADP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP.MinD_ATP(front) TEN +product_placement 3E unbindrad UNBINDRAD +reaction 3F MinD_ADP.MinD_ATP(fsoln) + MinD_ADP.MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) + MinD_ADP.MinD_ATP(front) TEN +product_placement 3F unbindrad UNBINDRAD + +reaction 4A MinD_ATP(fsoln) + MinD_ATP_MinE(front) -> MinD_ATP(front) + MinD_ATP_MinE(front) TEN +product_placement 4A unbindrad UNBINDRAD +reaction 4B MinD_ATP.MinD_ATP(fsoln) + MinD_ATP_MinE(front) -> MinD_ATP.MinD_ATP(front) + MinD_ATP_MinE(front) TEN +product_placement 4B unbindrad UNBINDRAD +reaction 4C MinD_ADP.MinD_ATP(fsoln) + MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP_MinE(front) TEN +product_placement 4C unbindrad UNBINDRAD +reaction 4D MinD_ADP.MinD_ATP(fsoln) + MinD_ADP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ADP.MinD_ATP_MinE(front) TEN +product_placement 4D unbindrad UNBINDRAD +reaction 4E MinD_ATP.MinD_ATP(fsoln) + MinD_ADP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ADP.MinD_ATP_MinE(front) TEN +product_placement 4E unbindrad UNBINDRAD +reaction 4F MinD_ADP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP.MinD_ATP_MinE(front) TEN +product_placement 4F unbindrad UNBINDRAD +reaction 4G MinD_ATP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP.MinD_ATP_MinE(front) TEN +product_placement 4G unbindrad UNBINDRAD + +reaction 5A MinE(fsoln) + MinD_ATP(front) -> MinD_ATP_MinE(front) TWELVE +reaction 5B MinE(fsoln) + MinD_ATP.MinD_ATP(front) -> MinD_ATP.MinD_ATP_MinE(front) TWELVE +reaction 5C MinE(fsoln) + MinD_ADP.MinD_ATP(front) -> MinD_ADP.MinD_ATP_MinE(front) TWELVE + +reaction 6A MinD_ATP_MinE(front) -> MinD_ADP(fsoln) + MinE(fsoln) ELEVEN +reaction 6B MinD_ATP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP_MinE(front) ELEVEN +reaction 6C MinD_ADP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ADP(fsoln) + MinE(fsoln) ELEVEN + +reaction 7A MinD_ADP -> MinD_ATP EIGHT +reaction 7B MinD_ADP.MinD_ADP -> MinD_ADP.MinD_ATP EIGHT +reaction 7C MinD_ADP.MinD_ATP -> MinD_ATP.MinD_ATP EIGHT + +ifundefine KICK_START + surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +else + surface_mol NUMBER_MIND MinD_ATP(front) membrane hemi hemi1 +endif +compartment_mol NUMBER_MINE MinE cell + + +# output_files MinSave.txt FILEROOTout.txt +# output_files myMin4out.txt + +# cmd B pause +# cmd @ 35 molcount myMin4out.txt + +# cmd i 0 TIME_STOP 100 overwrite MinSave.txt +# cmd i 0 TIME_STOP 100 savesim MinSave.txt +# cmd i 0 TIME_STOP 2 molmoments MinD_ATP(front) FILEROOTout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/Min/Min5.txt b/smoldyn-2.72-mac/examples/S99_more/Min/Min5.txt new file mode 100644 index 000000000..f58e2d57f --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Min/Min5.txt @@ -0,0 +1,106 @@ +# File Min5.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# For a filamentous cell +# units are micron, second + +define D_D 2.5 # MinD diffusion coefficient (um^2/s) +define D_E 2.5 # MinE diffusion coefficient (um^2/s) +define D_d 0.01 # MinD_ATP(front) diff. coeff. (um^2/s) +define D_de 0.01 # MinDMinE(front) diff. coeff. (um^2/s) +define SIGMA_D_D2T 1 # MinD phosphorylation rate (s^-1) +define SIGMA_D 0.025 # MinD_ATP adsorption coeff. (um/s) +define SIGMA_dD 0.0015 # cooperative adsorption coeff. (um^3/s) +define SIGMA_de 0.7 # desorption rate of MinDMinE (s^-1) +define SIGMA_E 0.093 # MinE binding to surface-bound MinD (um^3/s) + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 25 # half of cell length +define L_PARAM2 24.5 # half of cell length minus radius + +define NUMBER_MIND 50000 # number of MinD in cell, 1000/um +define NUMBER_MINE 17500 # number of MinE in cell, 350/um + +define TIME_STOP 5000 # stopping time + +graphics opengl +graphic_iter 100 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.002 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +species MinD_ATP +species MinD_ADP +species MinE +species MinDMinE + +molecule_lists list1 list2 list3 list4 list5 +mol_list MinD_ATP(soln) list1 +mol_list MinD_ATP(front) list2 +mol_list MinD_ADP(all) list3 +mol_list MinE(all) list4 +mol_list MinDMinE(all) list5 + +difc MinD_ATP(solution) D_D +difc MinD_ATP(front) D_d +difc MinD_ADP(solution) D_D +difc MinE(solution) D_E +difc MinDMinE(front) D_de + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinDMinE(front) 0.2 1 0.2 # MinDMinE is bright green +display_size all(solution) 2 +display_size all(front) 4 + +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front SIGMA_D # reaction 1a +polygon both edge +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +reaction rxn1b MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) SIGMA_dD +product_placement rxn1b unbindrad UNBINDRAD +reaction rxn1c MinD_ATP(fsoln) + MinDMinE(front) -> MinD_ATP(front) + MinDMinE(front) SIGMA_dD +product_placement rxn1c unbindrad UNBINDRAD +reaction rxn2 MinE(fsoln) + MinD_ATP(front) -> MinDMinE(front) SIGMA_E +reaction rxn3 MinDMinE(front) -> MinD_ADP(fsoln) + MinE(fsoln) SIGMA_de +reaction rxn4 MinD_ADP -> MinD_ATP SIGMA_D_D2T + +surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +compartment_mol NUMBER_MINE MinE cell + +#output_files MinSave.txt FILEROOTout1.txt FILEROOTout2.txt +cmd B pause +#cmd i 0 TIME_STOP 100 overwrite MinSave.txt +#cmd i 0 TIME_STOP 100 savesim MinSave.txt + +#cmd i 0 TIME_STOP 1 molcountspace MinD_ATP(front) 0 -L_PARAM2 L_PARAM2 100 -R R -R R 5 FILEROOTout1.txt +#cmd i 0 TIME_STOP 1 molcountspace MinDMinE(front) 0 -L_PARAM2 L_PARAM2 100 -R R -R R 5 FILEROOTout2.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/Min/Min5a.txt b/smoldyn-2.72-mac/examples/S99_more/Min/Min5a.txt new file mode 100755 index 000000000..d2323e660 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Min/Min5a.txt @@ -0,0 +1,211 @@ +# File Min1.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# units are micron, second + + +define ONE 0.02 # MinD(dimer)_MinE(front) diff. coeff. (um^2/s) +define TWO 0.02 # MinD(dimer) diff. coeff. (um^2/s) +define THREE 2 # MinD(dimer) diffusion coefficient (um^2/s) +define FOUR 0.02 # MinD(monomer)_MinE(front) diff. coeff. (um^2/s) +define FIVE 2.5 # MinD(monomer) diffusion coefficient (um^2/s) +define SIX 2 # MinE diffusion coefficient (um^2/s) +define SEVEN 0.02 # MinD(monomer) diff. coeff. (um^2/s) +define EIGHT 1 # MinD phosphorylation rate (s^-1) +define NINE 0.025 # MinD_ATP adsorption coeff. (um/s) +define TEN 0.0015 # cooperative adsorption coeff. (um^3/s) +define ELEVEN 0.7 # rate of MinD(monomer/dimer)_MinE breakdown (s^-1) +define TWELVE 0.093 # MinE binding to surface-bound MinD (um^3/s) +define THIRTEEN 10 # MinD dissociation constant +define FOURTEEN 0.1 # MinD association constant +define FIFTEEN 8 # MinE desorption rate + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 2 # half of cell length +define L_PARAM2 1.5 # half of cell length minus radius + +define NUMBER_MIND 4000 # number of MinD in cell +define NUMBER_MINE 1400 # number of MinE in cell + +define TIME_STOP 300 # stopping time + +define KICK_START 1 # start with MinD_ATP at an end + + +graphics opengl +# graphic_iter 100 + +# tiff_name movie/MinMovie +# tiff_iter 200 +# tiff_min 1 +# tiff_max 200 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.002 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +max_species 10 +species MinD_ATP +species MinD_ADP +species MinE +species MinD_ATP_MinE +species MinD_ATP.MinD_ATP +species MinD_ADP.MinD_ATP +species MinD_ADP.MinD_ADP +species MinD_ATP.MinD_ATP_MinE +species MinD_ADP.MinD_ATP_MinE + +# molecule_lists list1 list2 list3 list4 list5 list6 list7 list8 list9 list10 list11 +# mol_list MinD_ATP(soln) list1 +# mol_list MinD_ATP(front) list2 +# mol_list MinD_ADP(all) list3 +# mol_list MinE(all) list4 +# mol_list MinD_ATP_MinE(all) list5 +# mol_list MinD_ATP.MinD_ATP(soln) list6 +# mol_list MinD_ADP.MinD_ATP(soln) list7 +# mol_list MinD_ADP.MinD_ADP(soln) list8 +# mol_list MinD_ATP.MinD_ATP(front) list9 +# mol_list MinD_ADP.MinD_ATP(front) list10 + +max_mol 20000 +difc MinD_ATP(solution) FIVE +difc MinD_ATP(front) SEVEN +difc MinD_ADP(solution) FIVE +difc MinE(solution) SIX +difc MinD_ATP_MinE(front) FOUR +difc MinD_ATP.MinD_ATP(solution) THREE +difc MinD_ADP.MinD_ATP(solution) THREE +difc MinD_ADP.MinD_ADP(solution) THREE +difc MinD_ATP.MinD_ATP(front) TWO +difc MinD_ADP.MinD_ATP(front) TWO +difc MinD_ATP.MinD_ATP_MinE(front) ONE +difc MinD_ADP.MinD_ATP_MinE(front) ONE + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinD_ATP_MinE(front) 0.2 1 0.2 # MinD_ATP_MinE is bright green +color MinD_ATP.MinD_ATP(solution) 0.8 0.8 0.8 # dark grey +color MinD_ADP.MinD_ATP(solution) 0.5 0.5 0.5 # medium grey +color MinD_ADP.MinD_ADP(solution) 0.2 0.2 0.2 # light grey +color MinD_ATP.MinD_ATP(front) 0 1 0 +color MinD_ADP.MinD_ATP(front) 0 0 1 +color MinD_ATP.MinD_ATP_MinE(front) 0.5 0 0.5 +color MinD_ADP.MinD_ATP_MinE(front) 1 1 0 + +display_size all(solution) 2 +display_size all(front) 4 + +max_surface 1 +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front NINE # reaction 1a +rate MinD_ADP.MinD_ATP fsoln front NINE +rate MinD_ATP.MinD_ATP fsoln front NINE +rate MinE front fsoln FIFTEEN +polygon both edge +max_panels cylinder 1 +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +max_panels hemisphere 2 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +max_compartment 1 +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + + +reaction 1A MinD_ATP(fsoln) + MinD_ATP(fsoln) -> MinD_ATP.MinD_ATP(fsoln) FOURTEEN +reaction 1B MinD_ADP(fsoln) + MinD_ADP(fsoln) -> MinD_ADP.MinD_ADP(fsoln) FOURTEEN # necessary? +reaction 1C MinD_ADP(fsoln) + MinD_ATP(fsoln) -> MinD_ADP.MinD_ATP(fsoln) FOURTEEN +reaction 1D MinD_ATP(all) + MinD_ATP(front) -> MinD_ATP.MinD_ATP(front) FOURTEEN +reaction 1E MinD_ADP(fsoln) + MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) FOURTEEN + +reaction 2A MinD_ATP.MinD_ATP(fsoln) -> MinD_ATP(fsoln) + MinD_ATP(fsoln) THIRTEEN +product_placement 2A unbindrad UNBINDRAD +reaction 2B MinD_ADP.MinD_ADP(fsoln) -> MinD_ADP(fsoln) + MinD_ADP(fsoln) THIRTEEN # necessary? +product_placement 2B unbindrad UNBINDRAD +reaction 2C MinD_ADP.MinD_ATP(fsoln) -> MinD_ADP(fsoln) + MinD_ATP(fsoln) THIRTEEN +product_placement 2C unbindrad UNBINDRAD +reaction 2D MinD_ATP.MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) THIRTEEN +product_placement 2D unbindrad UNBINDRAD +reaction 2E MinD_ADP.MinD_ATP(front) -> MinD_ADP(fsoln) + MinD_ATP(front) THIRTEEN +product_placement 2E unbindrad UNBINDRAD + +reaction 3A MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) TEN +product_placement 3A unbindrad UNBINDRAD +reaction 3B MinD_ATP.MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP.MinD_ATP(front) + MinD_ATP(front) TEN +product_placement 3B unbindrad UNBINDRAD +reaction 3C MinD_ADP.MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP(front) TEN +product_placement 3C unbindrad UNBINDRAD +reaction 3D MinD_ATP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP(front) -> MinD_ATP.MinD_ATP(front) + MinD_ATP.MinD_ATP(front) TEN +product_placement 3D unbindrad UNBINDRAD +reaction 3E MinD_ADP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP.MinD_ATP(front) TEN +product_placement 3E unbindrad UNBINDRAD +reaction 3F MinD_ADP.MinD_ATP(fsoln) + MinD_ADP.MinD_ATP(front) -> MinD_ADP.MinD_ATP(front) + MinD_ADP.MinD_ATP(front) TEN +product_placement 3F unbindrad UNBINDRAD + +reaction 4A MinD_ATP(fsoln) + MinD_ATP_MinE(front) -> MinD_ATP(front) + MinD_ATP_MinE(front) TEN +product_placement 4A unbindrad UNBINDRAD +reaction 4B MinD_ATP.MinD_ATP(fsoln) + MinD_ATP_MinE(front) -> MinD_ATP.MinD_ATP(front) + MinD_ATP_MinE(front) TEN +product_placement 4B unbindrad UNBINDRAD +reaction 4C MinD_ADP.MinD_ATP(fsoln) + MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP_MinE(front) TEN +product_placement 4C unbindrad UNBINDRAD +reaction 4D MinD_ADP.MinD_ATP(fsoln) + MinD_ADP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ADP.MinD_ATP_MinE(front) TEN +product_placement 4D unbindrad UNBINDRAD +reaction 4E MinD_ATP.MinD_ATP(fsoln) + MinD_ADP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ADP.MinD_ATP_MinE(front) TEN +product_placement 4E unbindrad UNBINDRAD +reaction 4F MinD_ADP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP.MinD_ATP_MinE(front) TEN +product_placement 4F unbindrad UNBINDRAD +reaction 4G MinD_ATP.MinD_ATP(fsoln) + MinD_ATP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP(front) + MinD_ATP.MinD_ATP_MinE(front) TEN +product_placement 4G unbindrad UNBINDRAD + +reaction 5A MinE(fsoln) + MinD_ATP(front) -> MinD_ATP_MinE(front) TWELVE +reaction 5B MinE(fsoln) + MinD_ATP.MinD_ATP(front) -> MinD_ATP.MinD_ATP_MinE(front) TWELVE +reaction 5C MinE(fsoln) + MinD_ADP.MinD_ATP(front) -> MinD_ADP.MinD_ATP_MinE(front) TWELVE + +reaction 6A MinD_ATP_MinE(front) -> MinD_ADP(fsoln) + MinE(front) ELEVEN +reaction 6B MinD_ATP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ATP_MinE(front) ELEVEN +reaction 6C MinD_ADP.MinD_ATP_MinE(front) -> MinD_ADP.MinD_ADP(fsoln) + MinE(front) ELEVEN + +reaction 7A MinD_ADP -> MinD_ATP EIGHT +reaction 7B MinD_ADP.MinD_ADP -> MinD_ADP.MinD_ATP EIGHT +reaction 7C MinD_ADP.MinD_ATP -> MinD_ATP.MinD_ATP EIGHT + +ifundefine KICK_START + surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +else + surface_mol NUMBER_MIND MinD_ATP(front) membrane hemi hemi1 +endif +compartment_mol NUMBER_MINE MinE cell + + +# output_files MinSave.txt FILEROOTout.txt +# output_files myMin4out.txt + +# cmd B pause +# cmd @ 35 molcount myMin4out.txt + +# cmd i 0 TIME_STOP 100 overwrite MinSave.txt +# cmd i 0 TIME_STOP 100 savesim MinSave.txt +# cmd i 0 TIME_STOP 2 molmoments MinD_ATP(front) FILEROOTout.txt + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/Min/Min6.txt b/smoldyn-2.72-mac/examples/S99_more/Min/Min6.txt new file mode 100644 index 000000000..e42891094 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Min/Min6.txt @@ -0,0 +1,118 @@ +# File Min1.txt, by Steve Andrews, 11/2009. +# E. coli Min system, based on Huang, Meir, Wingreen (HMW) +# This file is HMW system exactly, plus surface diffusion +# units are micron, second + +define D_D 2.5 # MinD diffusion coefficient (um^2/s) +define D_E 2.5 # MinE diffusion coefficient (um^2/s) +define D_d 0.01 # MinD_ATP(front) diff. coeff. (um^2/s) +define D_de 0.01 # MinDMinE(front) diff. coeff. (um^2/s) +define SIGMA_D_D2T 1 # MinD phosphorylation rate (s^-1) +define SIGMA_D 0.025 # MinD_ATP adsorption coeff. (um/s) +define SIGMA_dD 0.0015 # cooperative adsorption coeff. (um^3/s) +define SIGMA_de 0.7 # desorption rate of MinDMinE (s^-1) +define SIGMA_E 0.093 # MinE binding to surface-bound MinD (um^3/s) + +define UNBINDRAD 0.01 # MinD separation on surface (um) + +define R 0.5 # cell radius +define L_PARAM 2 # half of cell length +define L_PARAM2 1.5 # half of cell length minus radius + +define NUMBER_MIND 4000 # number of MinD in cell +define NUMBER_MINE 1400 # number of MinE in cell + +define TIME_STOP 500 # stopping time + +#define KICK_START 1 # start with MinD_ATP at an end + + +graphics opengl_better +light room ambient 0 0 0 +light 0 position -1 1 1 0 +light 0 diffuse 0.5 0.5 0.5 +light 0 ambient 0.5 0.5 0.5 +light 0 specular 0.5 0.5 0.5 + +graphic_iter 100 +random_seed 1 + +#tiff_name movie/MinMovie +#tiff_iter 200 +#tiff_min 1 +#tiff_max 200 + +dim 3 +boundaries 0 -L_PARAM L_PARAM +boundaries 1 -R R +boundaries 2 -R R +frame_thickness 0 +time_start 0 +time_stop TIME_STOP +time_step 0.002 # 2 millisecond time step + +accuracy 5 +molperbox 4 + +species MinD_ATP +species MinD_ADP +species MinE +species MinDMinE + +molecule_lists list1 list2 list3 list4 list5 +mol_list MinD_ATP(soln) list1 +mol_list MinD_ATP(front) list2 +mol_list MinD_ADP(all) list3 +mol_list MinE(all) list4 +mol_list MinDMinE(all) list5 + +difc MinD_ATP(solution) D_D +difc MinD_ATP(front) D_d +difc MinD_ADP(solution) D_D +difc MinE(solution) D_E +difc MinDMinE(front) D_de + +color MinD_ATP(soln) 0 0 0.6 # MinD_ATP(solution) is dark blue +color MinD_ATP(front) 0 0.6 0 # MinD_ATP(front) is dark green +color MinD_ADP(soln) 0.4 0.6 1 # MinD_ADP is light blue +color MinE(soln) 1 0 0 # MinE is red +color MinDMinE(front) 0.2 1 0.2 # MinDMinE is bright green + +display_size all(solution) 0.01 +display_size all(front) 0.01 + +start_surface membrane +action both all reflect +rate MinD_ATP fsoln front SIGMA_D # reaction 1a +polygon both edge +panel cylinder -L_PARAM2 0 0 L_PARAM2 0 0 -R 20 10 cyl0 +panel hemi -L_PARAM2 0 0 -R 1 0 0 20 5 hemi0 +panel hemi L_PARAM2 0 0 -R -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +reaction rxn1b MinD_ATP(fsoln) + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) SIGMA_dD +product_placement rxn1b unbindrad UNBINDRAD +reaction rxn1c MinD_ATP(fsoln) + MinDMinE(front) -> MinD_ATP(front) + MinDMinE(front) SIGMA_dD +product_placement rxn1c unbindrad UNBINDRAD +reaction rxn2 MinE(fsoln) + MinD_ATP(front) -> MinDMinE(front) SIGMA_E +reaction rxn3 MinDMinE(front) -> MinD_ADP(fsoln) + MinE(fsoln) SIGMA_de +reaction rxn4 MinD_ADP -> MinD_ATP SIGMA_D_D2T + +ifundefine KICK_START + surface_mol NUMBER_MIND MinD_ATP(front) membrane all all +else + surface_mol NUMBER_MIND MinD_ATP(front) membrane hemi hemi1 +endif +compartment_mol NUMBER_MINE MinE cell + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/Min/MinSave.txt b/smoldyn-2.72-mac/examples/S99_more/Min/MinSave.txt new file mode 100644 index 000000000..1ec12cc87 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Min/MinSave.txt @@ -0,0 +1,5564 @@ +# Configuration file automatically created by Smoldyn + +# General simulation parameters +# Configuration file: Min/Min1.txt +dim 3 +# random_seed for prior simulation was 1500947120 +random_seed 3004293309 # this is a new random number +time_start 0 +time_stop 500 +time_step 0.002 +time_now 0 +accuracy 5 +molperbox 4 + +# Graphics parameters +graphics opengl +graphic_iter 100 +tiff_name OpenGL +tiff_min 1 +tiff_max 999 +frame_thickness 0 +frame_color 0 0 0 1 +grid_thickness 0 +grid_color 0 0 0 1 +background_color 1 1 1 1 +text_color 0 0 0 0 + +# Molecule parameters +max_species 5 +species MinD_ATP +species MinD_ADP +species MinE +species MinDMinE + +gauss_table_size 4096 + +molecule_lists list1 +molecule_lists list2 +molecule_lists list3 +molecule_lists list4 +molecule_lists list5 +molecule_lists unassignedlist + +difc MinD_ATP(solution) 2.5 +difc MinD_ATP(front) 0.01 +mol_list MinD_ATP(solution) list1 +mol_list MinD_ATP(front) list2 +mol_list MinD_ATP(back) unassignedlist +mol_list MinD_ATP(up) unassignedlist +mol_list MinD_ATP(down) unassignedlist +display_size MinD_ATP(solution) 2 +display_size MinD_ATP(front) 4 +display_size MinD_ATP(back) 3 +display_size MinD_ATP(up) 3 +display_size MinD_ATP(down) 3 +color MinD_ATP(solution) 0 0 0.6 +color MinD_ATP(front) 0 0.6 0 +color MinD_ATP(back) 0 0 0 +color MinD_ATP(up) 0 0 0 +color MinD_ATP(down) 0 0 0 + +difc MinD_ADP(solution) 2.5 +mol_list MinD_ADP(all) list3 +display_size MinD_ADP(solution) 2 +display_size MinD_ADP(front) 4 +display_size MinD_ADP(back) 3 +display_size MinD_ADP(up) 3 +display_size MinD_ADP(down) 3 +color MinD_ADP(solution) 0.4 0.6 1 +color MinD_ADP(front) 0 0 0 +color MinD_ADP(back) 0 0 0 +color MinD_ADP(up) 0 0 0 +color MinD_ADP(down) 0 0 0 + +difc MinE(solution) 2.5 +mol_list MinE(all) list4 +display_size MinE(solution) 2 +display_size MinE(front) 4 +display_size MinE(back) 3 +display_size MinE(up) 3 +display_size MinE(down) 3 +color MinE(solution) 1 0 0 +color MinE(front) 0 0 0 +color MinE(back) 0 0 0 +color MinE(up) 0 0 0 +color MinE(down) 0 0 0 + +difc MinDMinE(front) 0.01 +mol_list MinDMinE(all) list5 +display_size MinDMinE(solution) 2 +display_size MinDMinE(front) 4 +display_size MinDMinE(back) 3 +display_size MinDMinE(up) 3 +display_size MinDMinE(down) 3 +color MinDMinE(solution) 0 0 0 +color MinDMinE(front) 0.2 1 0.2 +color MinDMinE(back) 0 0 0 +color MinDMinE(up) 0 0 0 +color MinDMinE(down) 0 0 0 + +# Boundary parameters +low_wall 0 -2 t +high_wall 0 2 t +low_wall 1 -0.5 t +high_wall 1 0.5 t +low_wall 2 -0.5 t +high_wall 2 0.5 t + +# Surface parameters +max_surface 5 +epsilon 2.22045e-14 +margin 2.22045e-14 +neighbor_dist 2.22045e-15 + +start_surface membrane +action MinD_ATP(solution) back reflect +action MinD_ADP(solution) front reflect +action MinD_ADP(solution) back reflect +action MinE(solution) front reflect +action MinE(solution) back reflect +action MinDMinE(solution) front reflect +action MinDMinE(solution) back reflect +rate MinD_ATP(solution) fsoln front 0.025 +color front 0 0 0 1 +color back 0 0 0 1 +thickness 1 +polygon front edge +polygon back edge +max_panels cyl 1 +panel cyl -1.5 0 0 1.5 0 0 +0.5 20 10 cyl0 +max_panels hemi 3 +panel hemi -1.5 0 0 -0.5 1 0 0 20 5 hemi0 +panel hemi 1.5 0 0 -0.5 -1 0 0 20 5 hemi1 +neighbors cyl0 hemi0 hemi1 +neighbors hemi0 cyl0 +neighbors hemi1 cyl0 +end_surface + +# Compartment parameters +max_compartment 5 +start_compartment cell +surface membrane +point 0 0 0 +end_compartment + +# Reaction parameters +reaction rxn3 MinDMinE(front) -> MinD_ADP + MinE 0.7 +reaction rxn4 MinD_ADP -> MinD_ATP 1 +reaction rxn1b MinD_ATP + MinD_ATP(front) -> MinD_ATP(front) + MinD_ATP(front) 0.0015 +product_placement rxn1b unbindrad 0.01 +reaction rxn1c MinD_ATP + MinDMinE(front) -> MinD_ATP(front) + MinDMinE(front) 0.0015 +product_placement rxn1c unbindrad 0.01 +reaction rxn2 MinE + MinD_ATP(front) -> MinDMinE(front) 0.093 + +# Rules + +# Command parameters +output_files Min1out.txt +cmd i 0 500 2 molmoments MinD_ATP(front) Min1out.txt +cmd i 100 500 100 overwrite MinSave.txt + +# Individual molecules +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.951387 0.494773 0.0721073 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.87927 -0.116116 0.304421 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.29062 -0.315201 0.388135 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.53836 -0.0638424 -0.494422 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.629786 0.413184 -0.281566 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.4268 -0.267414 0.42248 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.05606 0.0329033 -0.498916 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.91898 -0.245133 0.119848 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.58388 0.352808 0.344224 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.67201 0.0637868 -0.465128 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.14758 -0.491799 0.0901857 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.192752 -0.491675 -0.0908601 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.921268 -0.253272 -0.431107 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.513563 0.285499 0.410476 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.823559 -0.422006 -0.268162 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.820082 0.207172 -0.45506 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.0497007 0.385828 0.31802 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.18212 -0.488488 -0.106674 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.15431 0.20096 0.457838 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.12194 0.408761 0.287949 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.82933 -0.285359 0.245182 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.150196 -0.359183 0.347832 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.62069 -0.41626 -0.276997 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.0215896 -0.131623 0.482364 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.50741 0.239938 0.438606 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.46562 -0.186158 -0.464053 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.56692 -0.443831 -0.22031 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.42473 -0.431039 0.253387 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.0723027 0.455938 0.205232 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.37988 0.499293 0.0265737 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.920818 -0.0243981 -0.499404 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.324628 0.194467 -0.460633 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.858375 -0.436695 0.243511 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.34741 -0.460468 -0.194856 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.849752 -0.37337 -0.332558 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.94156 0.166348 0.165383 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.22133 -0.049415 -0.497552 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.492965 0.492739 -0.0849006 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.82424 0.191831 0.328739 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.95384 0.20001 0.0634489 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.7776 0.309581 -0.277661 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.781724 -0.0167905 0.499718 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.736359 -0.098309 0.49024 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.07177 0.430927 -0.253579 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.944181 0.444132 -0.229666 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.28778 0.114102 0.486807 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.35923 -0.474468 -0.157734 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.75249 -0.109306 -0.417494 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.888569 0.499489 0.0225937 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.68358 0.156788 0.437853 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.28278 -0.487002 0.113267 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.52271 -0.364769 -0.341216 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.813175 -0.119882 0.485416 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.285119 -0.189264 -0.462795 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.0239513 -0.499589 -0.0202626 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.26927 -0.114098 0.486808 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.56806 -0.0274992 -0.494583 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.693716 -0.277469 0.415946 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.962504 -0.0145264 0.499789 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.65028 0.19522 0.435091 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.792153 -0.391159 -0.31144 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.297034 0.325123 -0.379862 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.719873 -0.437694 -0.24171 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.111201 0.23226 -0.442782 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.0842252 0.492828 -0.0843862 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.536799 -0.327398 -0.377903 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.78749 0.398549 -0.0922383 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.20156 0.418074 -0.274253 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.02449 -0.108552 -0.488074 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.688621 -0.178171 0.467178 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.24574 0.382017 -0.322588 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.810149 -0.499999 -0.000723982 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.36156 0.0539657 -0.497079 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.0503857 0.135102 0.481402 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.713234 -0.162425 0.472883 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.53563 0.498665 -0.00796932 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.23539 0.482354 0.131662 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.616576 0.477286 0.14899 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.73946 -0.386619 -0.207809 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.68014 0.34077 0.318471 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.59323 0.466874 0.152763 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.43376 0.473683 -0.160075 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.954499 -0.0468449 -0.497801 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.89079 0.309325 0.0399949 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.30313 -0.498313 0.0410355 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.501519 0.497555 0.0493826 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.30095 -0.495265 -0.0686493 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.28934 -0.490544 -0.0967787 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.17509 -0.311496 0.391114 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.773468 0.469318 -0.172455 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.823844 -0.327261 0.378022 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.32864 -0.125423 0.484013 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.95844 -0.175434 -0.0951388 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.335333 0.0204924 0.49958 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.251011 0.477551 -0.148138 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.109627 -0.326406 -0.37876 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.159952 0.476979 0.149969 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.153782 -0.492871 -0.0841345 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.51013 0.462803 -0.188973 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.52716 -0.499205 -0.00753101 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.705425 -0.40787 -0.289209 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.62177 0.172045 -0.453402 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.63347 0.400594 0.299207 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.455176 0.000115639 0.5 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.85023 -0.36691 -0.339672 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.0891523 0.418918 -0.272961 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.879252 0.495393 0.0677185 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.53255 0.19342 -0.461074 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.761081 0.12477 -0.484182 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.411812 -0.452357 -0.213009 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.42788 0.443258 0.231349 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.687156 -0.443353 0.231167 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.900859 -0.489046 0.104086 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.743928 -0.20216 -0.457309 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.66219 0.416617 -0.223886 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.619026 -0.496336 -0.0604187 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.780183 0.478384 0.145425 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.0164 -0.234619 0.441536 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.813 -0.34204 0.187182 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.354254 0.403453 -0.29534 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.471725 0.478131 -0.146257 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.5562 0.450853 0.208743 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.247653 -0.297794 0.401645 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.562309 0.298416 0.401183 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.264468 -0.44657 -0.224889 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.563019 -0.488002 -0.108878 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.165074 -0.190235 -0.462397 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.792614 -0.377407 0.32797 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.986504 0.499355 0.0253908 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.09825 -0.255699 -0.429672 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.91506 0.134289 -0.244327 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.35289 0.0158108 -0.49975 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.53172 -0.213733 0.450902 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.30518 -0.438137 0.240907 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.75499 -0.494938 0.0709708 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.290403 0.435766 0.245169 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.39965 -0.224181 0.446926 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.961559 0.399424 -0.300766 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.59197 -0.491405 -0.00790399 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.49806 0.0905947 -0.491724 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.71811 0.406715 -0.192384 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.56571 0.263551 0.419789 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.32064 0.122734 0.484702 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.79216 0.405559 -0.0128123 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.0170704 0.169843 0.470269 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.73349 -0.183116 0.40243 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.45004 -0.145806 0.478268 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.605327 0.460454 0.19489 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.88209 -0.00648774 -0.322439 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.16076 0.497323 0.0516666 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.09596 -0.458004 0.20058 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.37078 -0.256256 0.42934 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.70543 -0.326459 -0.318158 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.60858 -0.374835 0.312584 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.815426 -0.308066 0.393822 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.23199 0.436907 -0.24313 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.724235 0.207503 0.454909 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.205497 0.0491946 -0.497574 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.585536 -0.354323 -0.352782 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.175384 -0.488418 0.106994 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.487367 -0.355994 0.351096 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.88328 -0.277081 -0.162251 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.00809 0.0128242 0.499836 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.84581 0.358042 0.0470997 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.00268571 -0.319772 0.384377 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.03899 -0.265662 -0.423584 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.85342 -0.269285 -0.229308 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.777077 0.333757 -0.372299 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.08068 0.40381 0.294852 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.889158 -0.301573 -0.398815 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.83279 -0.187479 0.322653 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.76011 -0.0397896 -0.498414 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.48147 0.443603 0.230686 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.34948 0.494214 -0.0758466 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.06016 -0.482859 -0.129798 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.3056 0.490769 -0.0956318 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.507602 -0.1132 -0.487017 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.741952 -0.0667113 0.49553 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.93895 -0.0759377 0.22706 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.81848 -0.134745 -0.361128 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.0361 -0.00734997 -0.499946 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.283988 0.475302 -0.155203 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.90738 0.286694 0.0429826 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.77887 -0.393141 -0.308933 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.01419 0.243188 0.436875 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.700424 0.388847 -0.314322 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.94097 0.144514 0.186173 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.61172 -0.0590855 -0.483764 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.76727 -0.422551 -0.00421437 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.400501 0.250057 0.43298 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.54472 -0.286765 -0.407143 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.70805 0.378777 -0.251484 +surface_mol 1 MinD_ATP(front) membrane hemi hemi1 1.66487 0.470066 -0.0430772 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.32379 0.497018 0.0545237 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.18023 0.187317 -0.463586 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.751763 0.0358707 -0.498712 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.246254 -0.241715 -0.437691 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.54058 -0.443846 0.226614 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.527625 0.164013 0.472334 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.91031 0.282138 -0.0452097 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.15207 -0.20525 0.455931 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.881434 0.0693518 -0.495167 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.661416 0.186158 -0.464053 +surface_mol 1 MinD_ATP(front) membrane hemi hemi0 -1.8506 0.0393741 -0.354304 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 1.09336 -0.294691 -0.403927 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.946136 0.449777 0.218405 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.146036 -0.0346642 0.498797 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 0.344197 -0.407282 -0.290037 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.627562 -0.411791 -0.283599 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.020976 0.48793 0.109197 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.2911 0.295978 -0.402985 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -1.00885 0.0749218 0.494355 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.661593 0.498139 -0.0430975 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.236868 0.396278 0.3049 +surface_mol 1 MinD_ATP(front) membrane cyl cyl0 -0.185708 -0.246386 0.435079 +surface_mol 1 MinD_ATP(front) 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+molecule_lists ribsoln ribup rctup nonrct prot +mol_list rib(soln) ribsoln +mol_list rib(up) ribup +mol_list start(all) rctup +mol_list stop(all) rctup +mol_list stall(all) rctup +mol_list stalled(all) rctup +mol_list bindctr(all) nonrct +mol_list protein(all) prot + +difc rib(soln) 40000 +#difc protein(soln) 40000 +difc rib(up) 1 +color rib(all) purple +color start(all) green +color stop(all) red +color protein lightblue +color stall(all) orange +color stalled(all) darkorange +display_size all(all) 2 +display_size stalled(all) 4 +display_size bindctr(all) 0.1 + +start_surface bounds + action all both reflect + color both black + thickness 1 + panel triangle 0 -100 500 -100 + panel triangle 500 -100 500 100 + panel triangle 500 100 0 100 + panel triangle 0 100 0 -100 +end_surface + +start_surface RNA + color both black + thickness 1 + panel triangle 30 0 480 0 rna +end_surface + +surface_drift rib(up) RNA all 10 + +reaction bind rib(soln) + start(up) -> rib(up) + start(up) + bindctr(soln) +binding_radius bind STARTRAD +reaction bump rib(up) + rib(up) -> rib(soln) + rib(soln) +binding_radius bump 1 +reaction done rib(up) + stop(up) -> rib(soln) + stop(up) + protein(soln) +binding_radius done 1 +reaction stall rib(up) + stall(up) -> stalled(up) +binding_radius stall 1 +reaction unstall stalled(up) -> stall(up) + rib(up) 0.5 +product_placement unstall fixed stall 0 0 +product_placement unstall fixed rib 2 0 +reaction bumpstall rib(up) + stalled(up) -> rib(soln) + rib(soln) + stall(up) +binding_radius bumpstall 1 + +surface_mol 1 start(up) RNA triangle rna 50 0 +surface_mol 1 stop(up) RNA triangle rna 450 0 +surface_mol 1 stall(up) RNA triangle rna 50+STALL1*400 0 +mol N_RIB rib u u + +text_display time rib(up) bindctr protein + +cmd A molcount stdout + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/Xist_2C_3D.txt b/smoldyn-2.72-mac/examples/S99_more/Xist_2C_3D.txt new file mode 100644 index 000000000..0087f9748 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/Xist_2C_3D.txt @@ -0,0 +1,151 @@ +# Xist - Tsix Allele in 2D +# Written by Verena Mutzel, Oct. 2015, during Porquerolles course on cell modeling +#front: Xist, back: Tsix + +ifundefine RATE_X +define RATE_X 0.8 +endif + +graphics opengl +frame_thickness 0 + +dim 3 +species PON +species POFF +species Pol +species Pol_complex +species Xist_RNA +species Tsix_RNA +species STOP +species XA +species G_XA_ON +species G_XA_OFF + +difc all(all) 0.000000000000000000001 +difc STOP(all) 0 +difc PON(all) 0 +difc POFF(all) 0 +difc G_XA_ON(all) 0 +difc G_XA_OFF(all) 0 +difc Xist_RNA 20 +difc Tsix_RNA 20 +difc XA 20 + +color PON(all) green +color POFF(all) red +color Pol(front) blue +color Pol(back) orange +color STOP(all) black +#color Pol_Tsix(all) orange +color Xist_RNA(all) black +color Tsix_RNA(all) pink +color XA(all) white +color G_XA_OFF(all) red +color G_XA_ON(all) green +display_size all(all) 5 +display_size XA 0 + +time_start 0 +time_stop 1000 +time_step 0.01 + +boundaries 0 0 1000 +boundaries 1 0 1000 +boundaries 2 0 1000 + +start_surface nucleus +thickness 0 +color both white +action both all reflect +polygon both edge +# coordinates x y z radius # of lines name +panel sphere 500 500 500 500 10 10 s1 +end_surface + +start_surface DNA +#Tsix C1 +panel rect +1 200 500 500 373 1 r1 +#Xist C1 +panel rect +1 328 500 500 228 1 r2 +#XA +panel rect +1 700 500 500 1 1 r5 +#Tsix C2 +panel rect +1 200 700 500 373 1 r3 +#Xist C2 +panel rect +1 328 700 500 228 1 r4 +#XA +panel rect +1 700 700 500 1 1 r6 +end_surface + +start_compartment nucleus +surface nucleus +point 500 500 500 +end_compartment + + +surface_drift Pol(front) DNA rect 0 1 +surface_drift Pol(back) DNA rect 0 -1 + +#promoter state switches Xist +reaction Pactivate_X POFF(front) + XA -> PON(front) + XA 100 +reaction repression_X PON(front) + Pol(back) -> POFF(front) + Pol(back) 0.4 +confspread_radius repression_X 1 +#promoter state switches Tsix +reaction Pactivate_T POFF(back) -> PON(back) 100 +reaction repression_T PON(back) + Xist_RNA -> POFF(back) + Xist_RNA 50 +#Repression of XA through Xist_RNA +#reaction repress_XA XA + Xist_RNA -> Xist_RNA 10 +reaction repress_XA G_XA_ON + Xist_RNA -> G_XA_OFF + Xist_RNA 100 +#intitiation +reaction initiation_X PON(front) -> PON(front) + Pol(front) RATE_X +reaction initiation_T PON(back) -> PON(back) + Pol(back) 0.2 +#transcription +reaction t_X Pol(front) + STOP(front) -> Xist_RNA + STOP(front) +reaction t_T Pol(back) + STOP(back) -> Tsix_RNA + STOP(back) +#collision +reaction collision_complex Pol(back) + Pol(front) -> Pol_complex(front) +reaction collision_1 Pol_complex(front) -> Pol(front) 1000 +reaction collision_2 Pol_complex(front) -> Pol(back) 1000 +#degradation +reaction decay_X Xist_RNA -> 0 0.00001 +reaction decay_T Tsix_RNA -> 0 0.0001 +#XA +reaction produce_XA G_XA_ON -> G_XA_ON + XA 1 +reaction inhibit_XA Xist_RNA + G_XA_ON -> G_XA_OFF 10 +reaction activate_XA G_XA_OFF -> G_XA_ON 1 + +binding_radius t_X 1 +binding_radius t_T 1 +binding_radius collision_complex 1 + +surface_mol 1 POFF(front) DNA rect r1 328 500 500 +surface_mol 1 PON(back) DNA rect r1 573 500 500 +surface_mol 0 Pol(front) DNA rect r2 +surface_mol 100 Pol(back) DNA rect r1 +surface_mol 1 PON(front) DNA rect r3 328 500 500 +surface_mol 1 POFF(back) DNA rect r3 573 500 500 +surface_mol 0 Pol(front) DNA rect r4 +surface_mol 100 Pol(back) DNA rect r3 +#surface_mol Ini_Pol_X Pol(front) DNA rect r2 +#surface_mol Ini_Pol_T Pol(back) DNA rect r1 +surface_mol 1 STOP(front) DNA rect r1 556 500 500 +surface_mol 1 STOP(back) DNA rect r1 200 500 500 +surface_mol 1 STOP(front) DNA rect r3 556 500 500 +surface_mol 1 STOP(back) DNA rect r3 200 500 500 +#mol Ini_RNA_X Xist_RNA +compartment_mol 1000 XA nucleus +surface_mol 1 G_XA_ON(front) DNA rect r5 +surface_mol 1 G_XA_ON(front) DNA rect r6 + +#output in command window +#cmd n 10 molcount stdout +#output_files Xist.txt +#cmd n 100 molcount Xist.txt +#cmd N 1 molcountspace Xist_RNA 0 0 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Each antigen can bind up +# to 3 receptors + +define LENGTH 100 +define HEIGHT 10 + +define ON1 1 +define ON2 1 +define ON3 1 +define OFF1 0 +define OFF2 0 +define OFF3 0 + +define NUMA 5000 +define NUMR 1000 + + +dim 3 +boundaries x 0 LENGTH +boundaries y 0 HEIGHT +boundaries z 0 LENGTH + +time_start 0 +time_stop 100 +time_step 0.01 + +species A R AR ARR ARRR +difc A(soln) 10 +difc *R(up) 0.1 + +graphics opengl_good +frame_thickness 0 + +color A(soln) black +color R(up) green +color AR(up) blue +color ARR(up) magenta +color ARRR(up) red +display_size A(all) 0.1 +display_size R(all) 0.1 +display_size AR(all) 0.15 +display_size ARR(all) 0.2 +display_size ARRR(all) 0.25 + +start_surface box + action all both reflect + color both black + thickness 1 + polygon both edge + panel rect +x 0 0 0 HEIGHT LENGTH + panel rect -x LENGTH 0 0 HEIGHT LENGTH + panel rect +y 0 0 0 LENGTH LENGTH + panel rect -y 0 HEIGHT 0 LENGTH LENGTH + panel rect +z 0 0 0 LENGTH HEIGHT + panel rect -z 0 0 LENGTH LENGTH HEIGHT +end_surface + +start_surface membrane + action both all reflect + color both cyan + thickness 1 + polygon both face + panel rect +y 0 1 0 LENGTH LENGTH +end_surface + + +reaction rxn1 A(soln) + R(up) <-> AR(up) ON1 OFF1 +reaction rxn2 AR(up) + R(up) <-> ARR(up) ON2 OFF2 +reaction rxn3 ARR(up) + R(up) <-> ARRR(up) ON3 OFF3 + +mol NUMA A(soln) u 1-HEIGHT u +surface_mol NUMR R(up) membrane all all + +output_files antigenout.txt +output_format csv +cmd N 100 molcount antigenout.txt + +end_file diff --git a/smoldyn-2.72-mac/examples/S99_more/diffuse2/crowd.txt b/smoldyn-2.72-mac/examples/S99_more/diffuse2/crowd.txt new file mode 100644 index 000000000..3a2f849c9 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/diffuse2/crowd.txt @@ -0,0 +1,52 @@ +# Simple bouncing molecules + +graphics opengl +graphic_iter 1 + +dim 2 +species red +molperbox 2 + +difc red 3 + +color red 1 0 0 +display_size red 3 +frame_color 1 1 1 +frame_thickness 0 + +time_start 0 +time_stop 1000 +time_step 0.1 + +boundaries 0 0 100 +boundaries 1 0 100 + +mol 1000 red u u + +output_files crowdout.txt + +cmd b killmolinsphere all all +cmd x 0 1000 0.1 1.05 meansqrdisp red all crowdout.txt + +start_surface sides +action front all jump +action back all reflect +color both 0.5 0.5 0.5 0.5 +thickness 1 +panel r +0 0 0 100 rect0 +panel r -0 100 0 100 rect1 +panel r +1 0 0 100 rect2 +panel r -1 0 100 100 rect3 +jump rect0 front <-> rect1 front +jump rect2 front <-> rect3 front +end_surface + +start_surface circles2 +action both all r +polygon front f +color both 0 0 0 +read_file crwd2D60.txt +end_surface + +end_file + diff --git a/smoldyn-2.72-mac/examples/S99_more/diffuse2/crowd.xls b/smoldyn-2.72-mac/examples/S99_more/diffuse2/crowd.xls new file mode 100644 index 000000000..a762164bf Binary files /dev/null and b/smoldyn-2.72-mac/examples/S99_more/diffuse2/crowd.xls differ diff --git a/smoldyn-2.72-mac/examples/S99_more/diffuse2/crwd2D60.txt 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dissociation of forks at telomeres +# FS = Stalled fork, replication forks irreversibly decay into this unmoving state +# R = tracer, indicates regions of DNA that have been replicated and causes replication forks to dissociate at unreplicated to replicated DNA boundary (cyan from F5 and orange from F3) +dim 2 +species RO +species F5 +species F3 +species T +species FS +species R + +colour RO(up) green +colour F5(front) blue +colour F3(front) blue +colour T(up) white +colour FS(up) red +colour FS(down) red +colour R(up) cyan +colour R(down) orange + +# meaningless ordering of molecules for aesthetic rendering of species +# F5 ‘mol_list’ is missing due to bug, seems to work fine anyway +molecule_lists telomeres tracers forks +mol_list T(all) telomeres +mol_list R(all) tracers +mol_list F3(all) forks +mol_list FS(all) forks + +# All replicative protein molecules the same size (all purely graphical except RO, # which has a ‘soft exclusion zone’-like distribution function). All other species # and boundaries are default +display_size RO(up) 30 +display_size F5(front) 15 +display_size F3(front) 15 +display_size FS(up) 15 +display_size FS(down) 15 +display_size R(up) 15 +display_size R(down) 15 +display_size T(up) 0 + +# 100 unit berth around 1D DNA rectangle +boundaries 0 0 5200 +boundaries 1 0 200 +frame_colour white + +# Arbitrary total time and step, more than enough to complete replication (in small # strands) +time_start 0 +time_stop 100 +time_step 0.001 + +# 1D rectangle modelling DNA +start_surface DNA +colour front black +colour back black +panel rect +1 100 100 5000 r1 +end_surface + +# describes number and randomness of RO distribution (default u = uniform = random # along DNA) +surface_mol 20 RO(up) DNA rect r1 +surface_mol 1 T(up) DNA rect r1 100 100 +surface_mol 1 T(up) DNA rect r1 5100 100 + +# meaningless reaction so that the initial distribution of ROs don’t overlap +reaction RO_EZ RO(up) + RO(up) -> RO(up) + RO(up) +binding_radius RO_EZ 59.9 +#product_placement RO_EZ fixed RO 60 0 +product_placement RO_EZ bounce 60 +#product_placement RO_EZ fixed product_1 -30 0 +#product_placement RO_EZ fixed product_2 30 0 + +# Each RO becomes a sense fork and an antisense fork +reaction RO_2F RO(up) -> F5(front) + F3(front) 0 +product_placement RO_2F irrev +product_placement RO_2F fixed F5 15 0 +product_placement RO_2F fixed F3 -15 0 + +# Commands that pause the simulation at the beginning, placement of ROs and and the # reaction where ROs become forks +cmd @ 0.01 set reaction_rate RO_EZ 0 +cmd @ 0.01 set reaction_rate RO_2F 10000 +cmd b pause +cmd @ 0.009 pause +cmd @ 0.011 pause + +# describes rate of replication forks (arbitrary units per second) +surface_drift F5(front) DNA rect 50 +surface_drift F3(front) DNA rect -50 + +# reaction that leaves a tracer where a replication fork has drifted +reaction F5_R F5(front) -> F5(front) + R(up) 15 +reaction F3_R F3(front) -> F3(front) + R(down) 15 + +# reaction that causes replication forks to dissociate from DNA when they encounter already replicated DNA (tracer immediately above) +#reaction F5_R(down) F5(front) + R(down) -> R(down) +#binding_radius F5_R(down) 1 +#reaction F3_R(up) F3(front) + R(up) -> R(up) +#binding_radius F3_R(up) 1 + +# reaction that causes replication forks to ‘fall off the end’ at the telomere (as # they just hang at the telomere normally) +reaction F5_T F5(front) + T(up) -> T(up) +binding_radius F5_T 1 +reaction F3_T F3(front) + T(up) -> T(up) +binding_radius F3_T 1 + +# reaction that describes termination of replication forks +reaction F5_Fb F5(front) + F3(front) -> 0 +binding_radius F5_Fb 1 +reaction F5_FSd F5(front) + FS(down) -> 0 +binding_radius F5_FSd 1 +reaction F3_FSu F3(front) + FS(up) -> 0 +binding_radius F3_FSu 1 + +# reaction where replication forks decay into stalled forks at arbitrary reaction # rate +reaction F5_FS F5(front) -> FS(up) 0.05 +reaction F3_FS F3(front) -> FS(down) 0.05 + +# reaction where functioning replication forks displace stalled forks +reaction F5_FS_F5 F5(front) + FS(up) -> F5(front) +binding_radius F5_FS_F5 1 +reaction F3_FS_F3 F3(front) + FS(up) -> F3(front) +binding_radius F3_FS_F3 1 + +end_file diff --git a/smoldyn-2.72-mac/examples/S99_more/li.txt b/smoldyn-2.72-mac/examples/S99_more/li.txt new file mode 100644 index 000000000..94dc21b6d --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/li.txt @@ -0,0 +1,233 @@ +# Written by Radislaw Ejsmont, Oct. 2015, during a Porquerolles course on cell modeling + +#random_seed 1445013440 + +dim 2 +boundaries 0 -20 20 +boundaries 1 -20 20 +time_start 0 +time_stop 20000 +time_step 0.05 + +species L LR R AL +difc R(up) 0.01 +difc L(down) 0.01 +difc L(up) 0.01 +difc AL 1 +difc L(soln) 100 + +color L(up) cyan +color L(soln) green +color L(down) magenta +color AL(all) red +color R(all) blue +colour LR(all) black +display_size all(all) 0.1 +display_size R(all) 0.2 +display_size LR(all) 0.2 +display_size L(all) 1 +display_size AL(all) 1 + +graphics opengl_good +frame_thickness 0 + +start_surface cell + action both all reflect + color front black + color back yellow + thickness 1 + panel tri -10.792305 -14.346410 -10.792305 -10.346410 + panel tri -14.256406 -16.346410 -10.792305 -14.346410 + panel tri -17.720508 -14.346410 -14.256406 -16.346410 + panel tri -10.792305 -10.346410 -14.256406 -8.346410 + panel tri -14.256406 -8.346410 -17.720508 -10.346410 + panel tri -17.720508 -10.346410 -17.720508 -14.346410 + panel tri -7.228203 -8.173205 -7.228203 -4.173205 + panel tri -10.692305 -10.173205 -7.228203 -8.173205 + panel tri -14.156406 -8.173205 -10.692305 -10.173205 + panel tri -7.228203 -4.173205 -10.692305 -2.173205 + panel tri -10.692305 -2.173205 -14.156406 -4.173205 + panel tri -14.156406 -4.173205 -14.156406 -8.173205 + panel tri -10.792305 -2.000000 -10.792305 2.000000 + panel tri -14.256406 -4.000000 -10.792305 -2.000000 + panel tri -17.720508 -2.000000 -14.256406 -4.000000 + panel tri -10.792305 2.000000 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-7.028203 4.173205 + panel tri -3.664102 10.346410 -3.664102 14.346410 + panel tri -7.128203 8.346410 -3.664102 10.346410 + panel tri -10.592305 10.346410 -7.128203 8.346410 + panel tri -3.664102 14.346410 -7.128203 16.346410 + panel tri -7.128203 16.346410 -10.592305 14.346410 + panel tri -10.592305 14.346410 -10.592305 10.346410 + panel tri 3.464102 -14.346410 3.464102 -10.346410 + panel tri 0.000000 -16.346410 3.464102 -14.346410 + panel tri -3.464102 -14.346410 0.000000 -16.346410 + panel tri 3.464102 -10.346410 0.000000 -8.346410 + panel tri 0.000000 -8.346410 -3.464102 -10.346410 + panel tri -3.464102 -10.346410 -3.464102 -14.346410 + panel tri 7.028203 -8.173205 7.028203 -4.173205 + panel tri 3.564102 -10.173205 7.028203 -8.173205 + panel tri 0.100000 -8.173205 3.564102 -10.173205 + panel tri 7.028203 -4.173205 3.564102 -2.173205 + panel tri 3.564102 -2.173205 0.100000 -4.173205 + panel tri 0.100000 -4.173205 0.100000 -8.173205 + panel tri 3.464102 -2.000000 3.464102 2.000000 + 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-8.173205 + panel tri 17.720508 -2.000000 17.720508 2.000000 + panel tri 14.256406 -4.000000 17.720508 -2.000000 + panel tri 10.792305 -2.000000 14.256406 -4.000000 + panel tri 17.720508 2.000000 14.256406 4.000000 + panel tri 14.256406 4.000000 10.792305 2.000000 + panel tri 10.792305 2.000000 10.792305 -2.000000 + panel tri 21.284610 4.173205 21.284610 8.173205 + panel tri 17.820508 2.173205 21.284610 4.173205 + panel tri 14.356406 4.173205 17.820508 2.173205 + panel tri 21.284610 8.173205 17.820508 10.173205 + panel tri 17.820508 10.173205 14.356406 8.173205 + panel tri 14.356406 8.173205 14.356406 4.173205 + panel tri 17.720508 10.346410 17.720508 14.346410 + panel tri 14.256406 8.346410 17.720508 10.346410 + panel tri 10.792305 10.346410 14.256406 8.346410 + panel tri 17.720508 14.346410 14.256406 16.346410 + panel tri 14.256406 16.346410 10.792305 14.346410 + panel tri 10.792305 14.346410 10.792305 10.346410 + rate L down fsoln 0.1 + rate L fsoln up 100 + rate L bsoln down 0.1 +end_surface + +start_compartment incell + surface cell + point -14.256406 -12.346410 + point -10.692305 -6.173205 + point -14.256406 0.000000 + point -10.692305 6.173205 + point -14.256406 12.346410 + point -7.128203 -12.346410 + point -3.564102 -6.173205 + point -7.128203 0.000000 + point -3.564102 6.173205 + point -7.128203 12.346410 + point 0.000000 -12.346410 + point 3.564102 -6.173205 + point 0.000000 0.000000 + point 3.564102 6.173205 + point 0.000000 12.346410 + point 7.128203 -12.346410 + point 10.692305 -6.173205 + point 7.128203 0.000000 + point 10.692305 6.173205 + point 7.128203 12.346410 + point 14.256406 -12.346410 + point 17.820508 -6.173205 + point 14.256406 0.000000 + point 17.820508 6.173205 + point 14.256406 12.346410 +end_compartment + +reaction compartment=incell l_prod 0 -> L 0.01 +reaction binding L(up) + R(up) -> LR(up) 0.1 +reaction recycling LR(up) -> R(up) + AL(bsoln) + AL(bsoln) + AL(bsoln) + AL(bsoln) + AL(bsoln) 100 +reaction annihilation L + AL -> 0 100 + +surface_mol 1000 R(up) cell all all + +text_display time L AL +#output_files output.txt + +end_file diff --git a/smoldyn-2.72-mac/examples/S99_more/linediffuse/linediffuse.txt b/smoldyn-2.72-mac/examples/S99_more/linediffuse/linediffuse.txt new file mode 100644 index 000000000..7b175adca --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/linediffuse/linediffuse.txt @@ -0,0 +1,75 @@ +# Smoldyn configuration file. + +# Model parameters +define XMIN 0 +define XMAX 1 +define YMIN 0 +define YMAX 1 + +# Graphical output +graphics opengl + +# System space and time definitions +dim 2 +boundaries x XMIN XMAX +boundaries y YMIN YMAX + +time_start 0 +time_stop 10 +time_step 0.01 + +# Molecular species and their properties +species red +difc red(all) 1 +color red(all) red +display_size all(all) 5 + +# Surfaces in the system and their properties +start_surface lines +color both black +thickness 1 +rate red(up) fsoln up 1 +rate red(up) bsoln up 1 +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) t1 +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) +panel triangle rand(XMIN,XMAX) rand(YMIN,YMAX) rand(XMIN,XMAX) rand(YMIN,YMAX) + +end_surface + +# Place molecules for initial condition +surface_mol 100 red(up) lines tri t1 (XMIN+XMAX)/2 (YMIN+YMAX)/2 + + +end_file # end of this file + diff --git a/smoldyn-2.72-mac/examples/S99_more/linediffuse/linediffuse2.txt b/smoldyn-2.72-mac/examples/S99_more/linediffuse/linediffuse2.txt new file mode 100644 index 000000000..43d40465e --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/linediffuse/linediffuse2.txt @@ -0,0 +1,114 @@ +# Smoldyn configuration file. + +random_seed 5 + +# Model parameters +define XMIN -1 +define XMAX 1 +define YMIN -1 +define YMAX 1 + +# Graphical output +graphics opengl + +# System space and time definitions +dim 2 +boundaries x XMIN XMAX +boundaries y YMIN YMAX + +time_start 0 +time_stop 100 +time_step 0.001 + +# Molecular species and their properties +species red +difc red(all) 1 +color red(all) red +display_size all(all) 5 + +# Surfaces in the system and their properties +start_surface lines +color both black +thickness 1 +#rate red(up) fsoln up 1 +#rate red(up) bsoln up 1 +rate_internal red(up) fsoln up 2/3 +rate_internal red(up) bsoln up 2/3 +rate_internal red(up) fsoln bsoln 1/3 +rate_internal red(up) bsoln fsoln 1/3 + +panel triangle 1.000 0.000 -1.000 -0.000 t1 +panel triangle 0.977 0.213 -0.378 0.926 +panel triangle 0.748 0.664 -0.393 0.919 +panel triangle 0.998 0.059 0.490 0.871 +panel triangle 0.366 -0.931 -0.741 -0.672 +panel triangle 0.541 -0.841 -0.771 -0.636 +panel triangle 1.000 0.015 0.603 0.798 +panel triangle 0.998 -0.064 0.980 0.201 +panel triangle 0.800 -0.600 -0.555 0.832 +panel triangle 0.355 -0.935 -0.151 0.988 +panel triangle 0.324 0.946 -0.251 -0.968 +panel triangle -0.131 0.991 -0.523 -0.853 +panel triangle -0.795 -0.607 -0.928 0.374 +panel triangle 0.886 -0.464 -0.143 0.990 +panel triangle -0.020 -1.000 -0.833 0.554 +panel triangle 0.999 0.045 0.211 -0.978 +panel triangle 0.596 0.803 -0.946 -0.325 +panel triangle 0.807 0.591 -0.946 -0.323 +panel triangle 0.940 -0.342 -0.825 -0.565 +panel triangle 0.467 0.884 -0.274 -0.962 +panel triangle 0.893 0.451 0.505 0.863 +panel triangle 0.812 0.583 0.366 -0.931 +panel triangle 0.837 -0.547 -0.352 0.936 +panel triangle 0.278 -0.961 -0.969 0.248 +panel triangle -0.819 0.574 -0.907 -0.422 +panel triangle 0.727 -0.686 -0.670 -0.742 +panel triangle 0.863 -0.506 -0.704 0.710 +panel triangle 0.681 -0.732 -0.391 0.921 +panel triangle 0.750 0.662 -0.154 0.988 +panel triangle 0.470 0.883 -0.943 -0.334 +panel triangle -0.284 0.959 -0.592 -0.806 +panel triangle 0.414 0.910 -0.836 -0.549 +panel triangle 0.917 -0.399 0.121 0.993 +panel triangle 0.879 0.478 -0.939 0.345 +panel triangle 0.085 -0.996 -0.850 -0.527 +panel triangle 0.911 0.412 0.637 -0.771 +panel triangle 0.240 0.971 -0.551 -0.834 +panel triangle 0.693 0.721 0.441 -0.897 +panel triangle -0.280 0.960 -0.419 -0.908 +panel triangle 0.998 0.069 -0.468 0.884 +panel triangle 0.897 0.441 0.298 -0.954 +panel triangle 0.382 0.924 0.224 0.975 +panel triangle 0.424 0.906 -0.936 -0.351 +panel triangle 0.512 0.859 -0.257 0.966 +panel triangle 0.982 -0.188 -0.936 0.352 +panel triangle 0.516 -0.857 -0.976 0.218 +panel triangle -0.279 -0.960 -0.721 0.693 +panel triangle 0.800 -0.600 -0.784 0.620 +panel triangle 0.361 -0.933 -0.425 0.905 +panel triangle 0.999 -0.043 0.560 -0.829 +panel triangle 0.881 0.473 0.309 0.951 +panel triangle 0.998 0.068 -0.935 0.354 +panel triangle 0.713 0.701 -0.705 -0.709 +panel triangle 0.801 -0.599 0.692 0.722 +panel triangle 0.639 -0.769 -0.971 -0.238 +panel triangle 0.776 0.630 0.009 -1.000 +panel triangle 0.974 -0.229 -0.510 0.860 +panel triangle -0.184 -0.983 -0.843 0.538 +panel triangle 0.953 -0.304 0.743 -0.669 +panel triangle -0.614 -0.790 -0.660 0.752 +panel triangle 0.996 -0.085 -0.473 0.881 +panel triangle 0.996 0.090 -0.029 1.000 +panel triangle 0.998 0.064 0.605 0.796 +panel triangle 0.677 -0.736 -0.650 0.760 +panel triangle 0.993 -0.116 -0.082 -0.997 +panel triangle 0.800 0.600 -0.736 0.677 +panel triangle -0.402 0.916 -0.620 -0.784 + +end_surface + +# Place molecules for initial condition +surface_mol 100 red(up) lines tri t1 (XMIN+XMAX)/2 (YMIN+YMAX)/2 + + +end_file \ No newline at end of file diff --git a/smoldyn-2.72-mac/examples/S99_more/microtubule_cata_13_sync_die.txt b/smoldyn-2.72-mac/examples/S99_more/microtubule_cata_13_sync_die.txt new file mode 100644 index 000000000..27aeb3721 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/microtubule_cata_13_sync_die.txt @@ -0,0 +1,1594 @@ +# Microtubule +# Written by Lukas Widmer, Oct. 2015, during a Porquerolles course on cell modeling + +graphics opengl_better + +light room ambient 0 0 0 +light 0 position 0 0 0 +light 0 diffuse 1 0.5 0.5 +light 0 ambient 0 0 0 +light 0 specular 1 1 1 + +background_color black + +dim 3 + +# Boundaries in nanometers +boundaries 0 0 3000 r +boundaries 1 -200 200 r +boundaries 2 -200 200 r + +# 600 seconds = 10 minutes +time_start 0 +time_stop 600 +time_step 0.001 + +#Species +species GTPtubulin +species GDPtubulin +species mtGTPtubulinBound0 +species mtGTPtubulinSeed0 +species mtGTPtubulinOccupiedSeed0 +species mtGDPtubulinBound0 +species mtGDPtubulinTip0 +species mtGTPtubulinTip0 +species mtGTPtubulinFallingOffTipA0 +species mtGTPtubulinFallingOffTipB0 +species mtGDPtubulinDie0 +species mtGTPtubulinBound1 +species mtGTPtubulinSeed1 +species mtGTPtubulinOccupiedSeed1 +species mtGDPtubulinBound1 +species mtGDPtubulinTip1 +species mtGTPtubulinTip1 +species mtGTPtubulinFallingOffTipA1 +species mtGTPtubulinFallingOffTipB1 +species mtGDPtubulinDie1 +species mtGTPtubulinBound2 +species mtGTPtubulinSeed2 +species mtGTPtubulinOccupiedSeed2 +species mtGDPtubulinBound2 +species mtGDPtubulinTip2 +species mtGTPtubulinTip2 +species mtGTPtubulinFallingOffTipA2 +species mtGTPtubulinFallingOffTipB2 +species mtGDPtubulinDie2 +species mtGTPtubulinBound3 +species mtGTPtubulinSeed3 +species mtGTPtubulinOccupiedSeed3 +species mtGDPtubulinBound3 +species mtGDPtubulinTip3 +species mtGTPtubulinTip3 +species mtGTPtubulinFallingOffTipA3 +species mtGTPtubulinFallingOffTipB3 +species mtGDPtubulinDie3 +species mtGTPtubulinBound4 +species mtGTPtubulinSeed4 +species mtGTPtubulinOccupiedSeed4 +species mtGDPtubulinBound4 +species mtGDPtubulinTip4 +species mtGTPtubulinTip4 +species mtGTPtubulinFallingOffTipA4 +species mtGTPtubulinFallingOffTipB4 +species mtGDPtubulinDie4 +species mtGTPtubulinBound5 +species mtGTPtubulinSeed5 +species mtGTPtubulinOccupiedSeed5 +species mtGDPtubulinBound5 +species mtGDPtubulinTip5 +species mtGTPtubulinTip5 +species mtGTPtubulinFallingOffTipA5 +species mtGTPtubulinFallingOffTipB5 +species mtGDPtubulinDie5 +species mtGTPtubulinBound6 +species mtGTPtubulinSeed6 +species mtGTPtubulinOccupiedSeed6 +species mtGDPtubulinBound6 +species mtGDPtubulinTip6 +species mtGTPtubulinTip6 +species mtGTPtubulinFallingOffTipA6 +species mtGTPtubulinFallingOffTipB6 +species mtGDPtubulinDie6 +species mtGTPtubulinBound7 +species mtGTPtubulinSeed7 +species mtGTPtubulinOccupiedSeed7 +species mtGDPtubulinBound7 +species mtGDPtubulinTip7 +species mtGTPtubulinTip7 +species mtGTPtubulinFallingOffTipA7 +species mtGTPtubulinFallingOffTipB7 +species mtGDPtubulinDie7 +species mtGTPtubulinBound8 +species mtGTPtubulinSeed8 +species mtGTPtubulinOccupiedSeed8 +species mtGDPtubulinBound8 +species mtGDPtubulinTip8 +species mtGTPtubulinTip8 +species mtGTPtubulinFallingOffTipA8 +species mtGTPtubulinFallingOffTipB8 +species mtGDPtubulinDie8 +species mtGTPtubulinBound9 +species mtGTPtubulinSeed9 +species mtGTPtubulinOccupiedSeed9 +species mtGDPtubulinBound9 +species mtGDPtubulinTip9 +species mtGTPtubulinTip9 +species mtGTPtubulinFallingOffTipA9 +species mtGTPtubulinFallingOffTipB9 +species mtGDPtubulinDie9 +species mtGTPtubulinBound10 +species mtGTPtubulinSeed10 +species mtGTPtubulinOccupiedSeed10 +species mtGDPtubulinBound10 +species mtGDPtubulinTip10 +species mtGTPtubulinTip10 +species mtGTPtubulinFallingOffTipA10 +species mtGTPtubulinFallingOffTipB10 +species mtGDPtubulinDie10 +species mtGTPtubulinBound11 +species mtGTPtubulinSeed11 +species mtGTPtubulinOccupiedSeed11 +species mtGDPtubulinBound11 +species mtGDPtubulinTip11 +species mtGTPtubulinTip11 +species mtGTPtubulinFallingOffTipA11 +species mtGTPtubulinFallingOffTipB11 +species mtGDPtubulinDie11 +species mtGTPtubulinBound12 +species mtGTPtubulinSeed12 +species mtGTPtubulinOccupiedSeed12 +species mtGDPtubulinBound12 +species mtGDPtubulinTip12 +species mtGTPtubulinTip12 +species mtGTPtubulinFallingOffTipA12 +species mtGTPtubulinFallingOffTipB12 +species mtGDPtubulinDie12 + + +display_size * 3 + +difc GTPtubulin 5900000 +difc GDPtubulin 5900000 +difc mtGTPtubulinBound* 0 +difc mtGTPtubulinSeed* 0 +difc mtGTPtubulinOccupiedSeed* 0 +difc mtGDPtubulinBound* 0 +difc mtGDPtubulinTip* .000000001 +difc mtGTPtubulinTip* 0 +difc mtGTPtubulinFallingOffTipA* 0 +difc mtGTPtubulinFallingOffTipB* .000000001 +difc mtGDPtubulinDie* 0 + +color GTPtubulin 0 1 0 +color GDPtubulin 1 0 0 +color mtGTPtubulinBound* 0 1 1 +color mtGTPtubulinSeed* 0.5 0.5 0.5 +color mtGTPtubulinOccupiedSeed* 0.7 0.7 0.7 +color mtGDPtubulinBound* 1 0 1 +color mtGDPtubulinTip* 1 0.5 1 +color mtGTPtubulinTip* 0 1 0.5 +color mtGTPtubulinFallingOffTipA* 0 1 0.5 +color mtGTPtubulinFallingOffTipB* 0 0.8 0.2 +color mtGDPtubulinDie* 1 1 1 + +#Initial MT Configuration +mol 1 mtGTPtubulinSeed0 0.0 8.357162937720755 -0.0 +mol 1 mtGTPtubulinSeed1 1.0 7.399900280570524 -3.883767269704208 +mol 1 mtGTPtubulinSeed2 2.0 4.747409647607344 -6.877810262388613 +mol 1 mtGTPtubulinSeed3 3.0 1.0073446768656826 -8.296229810558756 +mol 1 mtGTPtubulinSeed4 4.0 -2.963490819526532 -7.814083089537464 +mol 1 mtGTPtubulinSeed5 5.0 -6.25542628310116 -5.54182410261284 +mol 1 mtGTPtubulinSeed6 6.0 -8.114318971276234 -1.9999999999999996 +mol 1 mtGTPtubulinSeed7 7.0 -8.114318971276235 1.9999999999999976 +mol 1 mtGTPtubulinSeed8 8.0 -6.255426283101161 5.541824102612838 +mol 1 mtGTPtubulinSeed9 9.0 -2.9634908195265357 7.814083089537463 +mol 1 mtGTPtubulinSeed10 10.0 1.0073446768656842 8.296229810558756 +mol 1 mtGTPtubulinSeed11 11.0 4.747409647607334 6.877810262388619 +mol 1 mtGTPtubulinSeed12 12.0 7.399900280570525 3.883767269704207 + + +#Reactions +reaction seedBinding0 mtGTPtubulinSeed0 + GTPtubulin -> mtGTPtubulinTip0 + mtGTPtubulinOccupiedSeed0 5440000 +product_placement seedBinding0 fixed mtGTPtubulinTip0 8 0 0 +reaction binding0 mtGTPtubulinTip0 + GTPtubulin -> mtGTPtubulinTip0 + mtGTPtubulinBound0 5440000 +product_placement binding0 fixed mtGTPtubulinTip0 8 0 0 +reaction hydrolysis0 mtGTPtubulinBound0 -> mtGDPtubulinBound0 0.06 +reaction unbindingGTPpartA0 mtGTPtubulinTip0 -> mtGTPtubulinFallingOffTipA0 10 +reaction unbindingGTPpartArev0 mtGTPtubulinFallingOffTipA0 -> mtGTPtubulinTip0 10 +reaction unbindingGTPpartB0 mtGTPtubulinFallingOffTipA0 -> mtGTPtubulinFallingOffTipB0 1.0 +reaction unbindingGTPpartC0 mtGTPtubulinBound0 + mtGTPtubulinFallingOffTipB0 -> mtGTPtubulinTip0 + GTPtubulin +binding_radius unbindingGTPpartC0 8.08 +product_placement unbindingGTPpartC0 fixed mtGTPtubulinTip0 0 0 0 +reaction unbindingGDP0 mtGDPtubulinBound0 + mtGTPtubulinFallingOffTipB0 -> mtGDPtubulinTip0 + GTPtubulin +binding_radius unbindingGDP0 8.08 +product_placement unbindingGDP0 fixed mtGDPtubulinTip0 0 0 0 +reaction unbindingSeed0 mtGTPtubulinOccupiedSeed0 + mtGTPtubulinFallingOffTipB0 -> mtGTPtubulinSeed0 + GTPtubulin +binding_radius unbindingSeed0 8.08 +product_placement unbindingSeed0 fixed mtGTPtubulinSeed0 0 0 0 +reaction catastropheGDP0 mtGDPtubulinBound0 + mtGDPtubulinTip0 -> mtGDPtubulinTip0 + GDPtubulin +binding_radius catastropheGDP0 8.08 +product_placement catastropheGDP0 fixed mtGDPtubulinTip0 0 0 0 +reaction catastropheGTP0 mtGTPtubulinBound0 + mtGDPtubulinTip0 -> mtGDPtubulinTip0 + GTPtubulin +binding_radius catastropheGTP0 8.08 +product_placement catastropheGTP0 fixed mtGDPtubulinTip0 0 0 0 +reaction catastropheSeed0 mtGTPtubulinOccupiedSeed0 + mtGDPtubulinTip0 -> mtGTPtubulinSeed0 + GDPtubulin +binding_radius catastropheSeed0 8.08 +product_placement catastropheSeed0 fixed mtGTPtubulinSeed0 0 0 0 +reaction seedBinding1 mtGTPtubulinSeed1 + GTPtubulin -> mtGTPtubulinTip1 + mtGTPtubulinOccupiedSeed1 5440000 +product_placement seedBinding1 fixed mtGTPtubulinTip1 8 0 0 +reaction binding1 mtGTPtubulinTip1 + GTPtubulin -> mtGTPtubulinTip1 + mtGTPtubulinBound1 5440000 +product_placement binding1 fixed mtGTPtubulinTip1 8 0 0 +reaction hydrolysis1 mtGTPtubulinBound1 -> mtGDPtubulinBound1 0.06 +reaction unbindingGTPpartA1 mtGTPtubulinTip1 -> mtGTPtubulinFallingOffTipA1 10 +reaction unbindingGTPpartArev1 mtGTPtubulinFallingOffTipA1 -> mtGTPtubulinTip1 10 +reaction unbindingGTPpartB1 mtGTPtubulinFallingOffTipA1 -> mtGTPtubulinFallingOffTipB1 1.0 +reaction unbindingGTPpartC1 mtGTPtubulinBound1 + mtGTPtubulinFallingOffTipB1 -> mtGTPtubulinTip1 + GTPtubulin +binding_radius unbindingGTPpartC1 8.08 +product_placement unbindingGTPpartC1 fixed mtGTPtubulinTip1 0 0 0 +reaction unbindingGDP1 mtGDPtubulinBound1 + mtGTPtubulinFallingOffTipB1 -> mtGDPtubulinTip1 + GTPtubulin +binding_radius unbindingGDP1 8.08 +product_placement unbindingGDP1 fixed mtGDPtubulinTip1 0 0 0 +reaction unbindingSeed1 mtGTPtubulinOccupiedSeed1 + mtGTPtubulinFallingOffTipB1 -> mtGTPtubulinSeed1 + GTPtubulin +binding_radius unbindingSeed1 8.08 +product_placement unbindingSeed1 fixed mtGTPtubulinSeed1 0 0 0 +reaction catastropheGDP1 mtGDPtubulinBound1 + mtGDPtubulinTip1 -> mtGDPtubulinTip1 + GDPtubulin +binding_radius catastropheGDP1 8.08 +product_placement catastropheGDP1 fixed mtGDPtubulinTip1 0 0 0 +reaction catastropheGTP1 mtGTPtubulinBound1 + mtGDPtubulinTip1 -> mtGDPtubulinTip1 + GTPtubulin +binding_radius catastropheGTP1 8.08 +product_placement catastropheGTP1 fixed mtGDPtubulinTip1 0 0 0 +reaction catastropheSeed1 mtGTPtubulinOccupiedSeed1 + mtGDPtubulinTip1 -> mtGTPtubulinSeed1 + GDPtubulin +binding_radius catastropheSeed1 8.08 +product_placement catastropheSeed1 fixed mtGTPtubulinSeed1 0 0 0 +reaction seedBinding2 mtGTPtubulinSeed2 + GTPtubulin -> mtGTPtubulinTip2 + mtGTPtubulinOccupiedSeed2 5440000 +product_placement seedBinding2 fixed mtGTPtubulinTip2 8 0 0 +reaction binding2 mtGTPtubulinTip2 + GTPtubulin -> mtGTPtubulinTip2 + mtGTPtubulinBound2 5440000 +product_placement binding2 fixed mtGTPtubulinTip2 8 0 0 +reaction hydrolysis2 mtGTPtubulinBound2 -> mtGDPtubulinBound2 0.06 +reaction unbindingGTPpartA2 mtGTPtubulinTip2 -> mtGTPtubulinFallingOffTipA2 10 +reaction unbindingGTPpartArev2 mtGTPtubulinFallingOffTipA2 -> mtGTPtubulinTip2 10 +reaction unbindingGTPpartB2 mtGTPtubulinFallingOffTipA2 -> mtGTPtubulinFallingOffTipB2 1.0 +reaction unbindingGTPpartC2 mtGTPtubulinBound2 + mtGTPtubulinFallingOffTipB2 -> mtGTPtubulinTip2 + GTPtubulin +binding_radius unbindingGTPpartC2 8.08 +product_placement unbindingGTPpartC2 fixed mtGTPtubulinTip2 0 0 0 +reaction unbindingGDP2 mtGDPtubulinBound2 + mtGTPtubulinFallingOffTipB2 -> mtGDPtubulinTip2 + GTPtubulin +binding_radius unbindingGDP2 8.08 +product_placement unbindingGDP2 fixed mtGDPtubulinTip2 0 0 0 +reaction unbindingSeed2 mtGTPtubulinOccupiedSeed2 + mtGTPtubulinFallingOffTipB2 -> mtGTPtubulinSeed2 + GTPtubulin +binding_radius unbindingSeed2 8.08 +product_placement unbindingSeed2 fixed mtGTPtubulinSeed2 0 0 0 +reaction catastropheGDP2 mtGDPtubulinBound2 + mtGDPtubulinTip2 -> mtGDPtubulinTip2 + GDPtubulin +binding_radius catastropheGDP2 8.08 +product_placement catastropheGDP2 fixed mtGDPtubulinTip2 0 0 0 +reaction catastropheGTP2 mtGTPtubulinBound2 + mtGDPtubulinTip2 -> mtGDPtubulinTip2 + GTPtubulin +binding_radius catastropheGTP2 8.08 +product_placement catastropheGTP2 fixed mtGDPtubulinTip2 0 0 0 +reaction catastropheSeed2 mtGTPtubulinOccupiedSeed2 + mtGDPtubulinTip2 -> mtGTPtubulinSeed2 + GDPtubulin +binding_radius catastropheSeed2 8.08 +product_placement catastropheSeed2 fixed mtGTPtubulinSeed2 0 0 0 +reaction seedBinding3 mtGTPtubulinSeed3 + GTPtubulin -> mtGTPtubulinTip3 + mtGTPtubulinOccupiedSeed3 5440000 +product_placement seedBinding3 fixed mtGTPtubulinTip3 8 0 0 +reaction binding3 mtGTPtubulinTip3 + GTPtubulin -> mtGTPtubulinTip3 + mtGTPtubulinBound3 5440000 +product_placement binding3 fixed mtGTPtubulinTip3 8 0 0 +reaction hydrolysis3 mtGTPtubulinBound3 -> mtGDPtubulinBound3 0.06 +reaction unbindingGTPpartA3 mtGTPtubulinTip3 -> mtGTPtubulinFallingOffTipA3 10 +reaction unbindingGTPpartArev3 mtGTPtubulinFallingOffTipA3 -> mtGTPtubulinTip3 10 +reaction unbindingGTPpartB3 mtGTPtubulinFallingOffTipA3 -> mtGTPtubulinFallingOffTipB3 1.0 +reaction unbindingGTPpartC3 mtGTPtubulinBound3 + mtGTPtubulinFallingOffTipB3 -> mtGTPtubulinTip3 + GTPtubulin +binding_radius unbindingGTPpartC3 8.08 +product_placement unbindingGTPpartC3 fixed mtGTPtubulinTip3 0 0 0 +reaction unbindingGDP3 mtGDPtubulinBound3 + mtGTPtubulinFallingOffTipB3 -> mtGDPtubulinTip3 + GTPtubulin +binding_radius unbindingGDP3 8.08 +product_placement unbindingGDP3 fixed mtGDPtubulinTip3 0 0 0 +reaction unbindingSeed3 mtGTPtubulinOccupiedSeed3 + mtGTPtubulinFallingOffTipB3 -> mtGTPtubulinSeed3 + GTPtubulin +binding_radius unbindingSeed3 8.08 +product_placement unbindingSeed3 fixed mtGTPtubulinSeed3 0 0 0 +reaction catastropheGDP3 mtGDPtubulinBound3 + mtGDPtubulinTip3 -> mtGDPtubulinTip3 + GDPtubulin +binding_radius catastropheGDP3 8.08 +product_placement catastropheGDP3 fixed mtGDPtubulinTip3 0 0 0 +reaction catastropheGTP3 mtGTPtubulinBound3 + mtGDPtubulinTip3 -> mtGDPtubulinTip3 + GTPtubulin +binding_radius catastropheGTP3 8.08 +product_placement catastropheGTP3 fixed mtGDPtubulinTip3 0 0 0 +reaction catastropheSeed3 mtGTPtubulinOccupiedSeed3 + mtGDPtubulinTip3 -> mtGTPtubulinSeed3 + GDPtubulin +binding_radius catastropheSeed3 8.08 +product_placement catastropheSeed3 fixed mtGTPtubulinSeed3 0 0 0 +reaction seedBinding4 mtGTPtubulinSeed4 + GTPtubulin -> mtGTPtubulinTip4 + mtGTPtubulinOccupiedSeed4 5440000 +product_placement seedBinding4 fixed mtGTPtubulinTip4 8 0 0 +reaction binding4 mtGTPtubulinTip4 + GTPtubulin -> mtGTPtubulinTip4 + mtGTPtubulinBound4 5440000 +product_placement binding4 fixed mtGTPtubulinTip4 8 0 0 +reaction hydrolysis4 mtGTPtubulinBound4 -> mtGDPtubulinBound4 0.06 +reaction unbindingGTPpartA4 mtGTPtubulinTip4 -> mtGTPtubulinFallingOffTipA4 10 +reaction unbindingGTPpartArev4 mtGTPtubulinFallingOffTipA4 -> mtGTPtubulinTip4 10 +reaction unbindingGTPpartB4 mtGTPtubulinFallingOffTipA4 -> mtGTPtubulinFallingOffTipB4 1.0 +reaction unbindingGTPpartC4 mtGTPtubulinBound4 + mtGTPtubulinFallingOffTipB4 -> mtGTPtubulinTip4 + GTPtubulin +binding_radius unbindingGTPpartC4 8.08 +product_placement unbindingGTPpartC4 fixed mtGTPtubulinTip4 0 0 0 +reaction unbindingGDP4 mtGDPtubulinBound4 + mtGTPtubulinFallingOffTipB4 -> mtGDPtubulinTip4 + GTPtubulin +binding_radius unbindingGDP4 8.08 +product_placement unbindingGDP4 fixed mtGDPtubulinTip4 0 0 0 +reaction unbindingSeed4 mtGTPtubulinOccupiedSeed4 + mtGTPtubulinFallingOffTipB4 -> mtGTPtubulinSeed4 + GTPtubulin +binding_radius unbindingSeed4 8.08 +product_placement unbindingSeed4 fixed mtGTPtubulinSeed4 0 0 0 +reaction catastropheGDP4 mtGDPtubulinBound4 + mtGDPtubulinTip4 -> mtGDPtubulinTip4 + GDPtubulin +binding_radius catastropheGDP4 8.08 +product_placement catastropheGDP4 fixed mtGDPtubulinTip4 0 0 0 +reaction catastropheGTP4 mtGTPtubulinBound4 + mtGDPtubulinTip4 -> mtGDPtubulinTip4 + GTPtubulin +binding_radius catastropheGTP4 8.08 +product_placement catastropheGTP4 fixed mtGDPtubulinTip4 0 0 0 +reaction catastropheSeed4 mtGTPtubulinOccupiedSeed4 + mtGDPtubulinTip4 -> mtGTPtubulinSeed4 + GDPtubulin +binding_radius catastropheSeed4 8.08 +product_placement catastropheSeed4 fixed mtGTPtubulinSeed4 0 0 0 +reaction seedBinding5 mtGTPtubulinSeed5 + GTPtubulin -> mtGTPtubulinTip5 + mtGTPtubulinOccupiedSeed5 5440000 +product_placement seedBinding5 fixed mtGTPtubulinTip5 8 0 0 +reaction binding5 mtGTPtubulinTip5 + GTPtubulin -> mtGTPtubulinTip5 + mtGTPtubulinBound5 5440000 +product_placement binding5 fixed mtGTPtubulinTip5 8 0 0 +reaction hydrolysis5 mtGTPtubulinBound5 -> mtGDPtubulinBound5 0.06 +reaction unbindingGTPpartA5 mtGTPtubulinTip5 -> mtGTPtubulinFallingOffTipA5 10 +reaction unbindingGTPpartArev5 mtGTPtubulinFallingOffTipA5 -> mtGTPtubulinTip5 10 +reaction unbindingGTPpartB5 mtGTPtubulinFallingOffTipA5 -> mtGTPtubulinFallingOffTipB5 1.0 +reaction unbindingGTPpartC5 mtGTPtubulinBound5 + mtGTPtubulinFallingOffTipB5 -> mtGTPtubulinTip5 + GTPtubulin +binding_radius unbindingGTPpartC5 8.08 +product_placement unbindingGTPpartC5 fixed mtGTPtubulinTip5 0 0 0 +reaction unbindingGDP5 mtGDPtubulinBound5 + mtGTPtubulinFallingOffTipB5 -> mtGDPtubulinTip5 + GTPtubulin +binding_radius unbindingGDP5 8.08 +product_placement unbindingGDP5 fixed mtGDPtubulinTip5 0 0 0 +reaction unbindingSeed5 mtGTPtubulinOccupiedSeed5 + mtGTPtubulinFallingOffTipB5 -> mtGTPtubulinSeed5 + GTPtubulin +binding_radius unbindingSeed5 8.08 +product_placement unbindingSeed5 fixed mtGTPtubulinSeed5 0 0 0 +reaction catastropheGDP5 mtGDPtubulinBound5 + mtGDPtubulinTip5 -> mtGDPtubulinTip5 + GDPtubulin +binding_radius catastropheGDP5 8.08 +product_placement catastropheGDP5 fixed mtGDPtubulinTip5 0 0 0 +reaction catastropheGTP5 mtGTPtubulinBound5 + mtGDPtubulinTip5 -> mtGDPtubulinTip5 + GTPtubulin +binding_radius catastropheGTP5 8.08 +product_placement catastropheGTP5 fixed mtGDPtubulinTip5 0 0 0 +reaction catastropheSeed5 mtGTPtubulinOccupiedSeed5 + mtGDPtubulinTip5 -> mtGTPtubulinSeed5 + GDPtubulin +binding_radius catastropheSeed5 8.08 +product_placement catastropheSeed5 fixed mtGTPtubulinSeed5 0 0 0 +reaction seedBinding6 mtGTPtubulinSeed6 + GTPtubulin -> mtGTPtubulinTip6 + mtGTPtubulinOccupiedSeed6 5440000 +product_placement seedBinding6 fixed mtGTPtubulinTip6 8 0 0 +reaction binding6 mtGTPtubulinTip6 + GTPtubulin -> mtGTPtubulinTip6 + mtGTPtubulinBound6 5440000 +product_placement binding6 fixed mtGTPtubulinTip6 8 0 0 +reaction hydrolysis6 mtGTPtubulinBound6 -> mtGDPtubulinBound6 0.06 +reaction unbindingGTPpartA6 mtGTPtubulinTip6 -> mtGTPtubulinFallingOffTipA6 10 +reaction unbindingGTPpartArev6 mtGTPtubulinFallingOffTipA6 -> mtGTPtubulinTip6 10 +reaction unbindingGTPpartB6 mtGTPtubulinFallingOffTipA6 -> mtGTPtubulinFallingOffTipB6 1.0 +reaction unbindingGTPpartC6 mtGTPtubulinBound6 + mtGTPtubulinFallingOffTipB6 -> mtGTPtubulinTip6 + GTPtubulin +binding_radius unbindingGTPpartC6 8.08 +product_placement unbindingGTPpartC6 fixed mtGTPtubulinTip6 0 0 0 +reaction unbindingGDP6 mtGDPtubulinBound6 + mtGTPtubulinFallingOffTipB6 -> mtGDPtubulinTip6 + GTPtubulin +binding_radius unbindingGDP6 8.08 +product_placement unbindingGDP6 fixed mtGDPtubulinTip6 0 0 0 +reaction unbindingSeed6 mtGTPtubulinOccupiedSeed6 + mtGTPtubulinFallingOffTipB6 -> mtGTPtubulinSeed6 + GTPtubulin +binding_radius unbindingSeed6 8.08 +product_placement unbindingSeed6 fixed mtGTPtubulinSeed6 0 0 0 +reaction catastropheGDP6 mtGDPtubulinBound6 + mtGDPtubulinTip6 -> mtGDPtubulinTip6 + GDPtubulin +binding_radius catastropheGDP6 8.08 +product_placement catastropheGDP6 fixed mtGDPtubulinTip6 0 0 0 +reaction catastropheGTP6 mtGTPtubulinBound6 + mtGDPtubulinTip6 -> mtGDPtubulinTip6 + GTPtubulin +binding_radius catastropheGTP6 8.08 +product_placement catastropheGTP6 fixed mtGDPtubulinTip6 0 0 0 +reaction catastropheSeed6 mtGTPtubulinOccupiedSeed6 + mtGDPtubulinTip6 -> mtGTPtubulinSeed6 + GDPtubulin +binding_radius catastropheSeed6 8.08 +product_placement catastropheSeed6 fixed mtGTPtubulinSeed6 0 0 0 +reaction seedBinding7 mtGTPtubulinSeed7 + GTPtubulin -> mtGTPtubulinTip7 + mtGTPtubulinOccupiedSeed7 5440000 +product_placement seedBinding7 fixed mtGTPtubulinTip7 8 0 0 +reaction binding7 mtGTPtubulinTip7 + GTPtubulin -> mtGTPtubulinTip7 + mtGTPtubulinBound7 5440000 +product_placement binding7 fixed mtGTPtubulinTip7 8 0 0 +reaction hydrolysis7 mtGTPtubulinBound7 -> mtGDPtubulinBound7 0.06 +reaction unbindingGTPpartA7 mtGTPtubulinTip7 -> mtGTPtubulinFallingOffTipA7 10 +reaction unbindingGTPpartArev7 mtGTPtubulinFallingOffTipA7 -> mtGTPtubulinTip7 10 +reaction unbindingGTPpartB7 mtGTPtubulinFallingOffTipA7 -> mtGTPtubulinFallingOffTipB7 1.0 +reaction unbindingGTPpartC7 mtGTPtubulinBound7 + mtGTPtubulinFallingOffTipB7 -> mtGTPtubulinTip7 + GTPtubulin +binding_radius unbindingGTPpartC7 8.08 +product_placement unbindingGTPpartC7 fixed mtGTPtubulinTip7 0 0 0 +reaction unbindingGDP7 mtGDPtubulinBound7 + mtGTPtubulinFallingOffTipB7 -> mtGDPtubulinTip7 + GTPtubulin +binding_radius unbindingGDP7 8.08 +product_placement unbindingGDP7 fixed mtGDPtubulinTip7 0 0 0 +reaction unbindingSeed7 mtGTPtubulinOccupiedSeed7 + mtGTPtubulinFallingOffTipB7 -> mtGTPtubulinSeed7 + GTPtubulin +binding_radius unbindingSeed7 8.08 +product_placement unbindingSeed7 fixed mtGTPtubulinSeed7 0 0 0 +reaction catastropheGDP7 mtGDPtubulinBound7 + mtGDPtubulinTip7 -> mtGDPtubulinTip7 + GDPtubulin +binding_radius catastropheGDP7 8.08 +product_placement catastropheGDP7 fixed mtGDPtubulinTip7 0 0 0 +reaction catastropheGTP7 mtGTPtubulinBound7 + mtGDPtubulinTip7 -> mtGDPtubulinTip7 + GTPtubulin +binding_radius catastropheGTP7 8.08 +product_placement catastropheGTP7 fixed mtGDPtubulinTip7 0 0 0 +reaction catastropheSeed7 mtGTPtubulinOccupiedSeed7 + mtGDPtubulinTip7 -> mtGTPtubulinSeed7 + GDPtubulin +binding_radius catastropheSeed7 8.08 +product_placement catastropheSeed7 fixed mtGTPtubulinSeed7 0 0 0 +reaction seedBinding8 mtGTPtubulinSeed8 + GTPtubulin -> mtGTPtubulinTip8 + mtGTPtubulinOccupiedSeed8 5440000 +product_placement seedBinding8 fixed mtGTPtubulinTip8 8 0 0 +reaction binding8 mtGTPtubulinTip8 + GTPtubulin -> mtGTPtubulinTip8 + mtGTPtubulinBound8 5440000 +product_placement binding8 fixed mtGTPtubulinTip8 8 0 0 +reaction hydrolysis8 mtGTPtubulinBound8 -> mtGDPtubulinBound8 0.06 +reaction unbindingGTPpartA8 mtGTPtubulinTip8 -> mtGTPtubulinFallingOffTipA8 10 +reaction unbindingGTPpartArev8 mtGTPtubulinFallingOffTipA8 -> mtGTPtubulinTip8 10 +reaction unbindingGTPpartB8 mtGTPtubulinFallingOffTipA8 -> mtGTPtubulinFallingOffTipB8 1.0 +reaction unbindingGTPpartC8 mtGTPtubulinBound8 + mtGTPtubulinFallingOffTipB8 -> mtGTPtubulinTip8 + GTPtubulin +binding_radius unbindingGTPpartC8 8.08 +product_placement unbindingGTPpartC8 fixed mtGTPtubulinTip8 0 0 0 +reaction unbindingGDP8 mtGDPtubulinBound8 + mtGTPtubulinFallingOffTipB8 -> mtGDPtubulinTip8 + GTPtubulin +binding_radius unbindingGDP8 8.08 +product_placement unbindingGDP8 fixed mtGDPtubulinTip8 0 0 0 +reaction unbindingSeed8 mtGTPtubulinOccupiedSeed8 + mtGTPtubulinFallingOffTipB8 -> mtGTPtubulinSeed8 + GTPtubulin +binding_radius unbindingSeed8 8.08 +product_placement unbindingSeed8 fixed mtGTPtubulinSeed8 0 0 0 +reaction catastropheGDP8 mtGDPtubulinBound8 + mtGDPtubulinTip8 -> mtGDPtubulinTip8 + GDPtubulin +binding_radius catastropheGDP8 8.08 +product_placement catastropheGDP8 fixed mtGDPtubulinTip8 0 0 0 +reaction catastropheGTP8 mtGTPtubulinBound8 + mtGDPtubulinTip8 -> mtGDPtubulinTip8 + GTPtubulin +binding_radius catastropheGTP8 8.08 +product_placement catastropheGTP8 fixed mtGDPtubulinTip8 0 0 0 +reaction catastropheSeed8 mtGTPtubulinOccupiedSeed8 + mtGDPtubulinTip8 -> mtGTPtubulinSeed8 + GDPtubulin +binding_radius catastropheSeed8 8.08 +product_placement catastropheSeed8 fixed mtGTPtubulinSeed8 0 0 0 +reaction seedBinding9 mtGTPtubulinSeed9 + GTPtubulin -> mtGTPtubulinTip9 + mtGTPtubulinOccupiedSeed9 5440000 +product_placement seedBinding9 fixed mtGTPtubulinTip9 8 0 0 +reaction binding9 mtGTPtubulinTip9 + GTPtubulin -> mtGTPtubulinTip9 + mtGTPtubulinBound9 5440000 +product_placement binding9 fixed mtGTPtubulinTip9 8 0 0 +reaction hydrolysis9 mtGTPtubulinBound9 -> mtGDPtubulinBound9 0.06 +reaction unbindingGTPpartA9 mtGTPtubulinTip9 -> mtGTPtubulinFallingOffTipA9 10 +reaction unbindingGTPpartArev9 mtGTPtubulinFallingOffTipA9 -> mtGTPtubulinTip9 10 +reaction unbindingGTPpartB9 mtGTPtubulinFallingOffTipA9 -> mtGTPtubulinFallingOffTipB9 1.0 +reaction unbindingGTPpartC9 mtGTPtubulinBound9 + mtGTPtubulinFallingOffTipB9 -> mtGTPtubulinTip9 + GTPtubulin +binding_radius unbindingGTPpartC9 8.08 +product_placement unbindingGTPpartC9 fixed mtGTPtubulinTip9 0 0 0 +reaction unbindingGDP9 mtGDPtubulinBound9 + mtGTPtubulinFallingOffTipB9 -> mtGDPtubulinTip9 + GTPtubulin +binding_radius unbindingGDP9 8.08 +product_placement unbindingGDP9 fixed mtGDPtubulinTip9 0 0 0 +reaction unbindingSeed9 mtGTPtubulinOccupiedSeed9 + mtGTPtubulinFallingOffTipB9 -> mtGTPtubulinSeed9 + GTPtubulin +binding_radius unbindingSeed9 8.08 +product_placement unbindingSeed9 fixed mtGTPtubulinSeed9 0 0 0 +reaction catastropheGDP9 mtGDPtubulinBound9 + mtGDPtubulinTip9 -> mtGDPtubulinTip9 + GDPtubulin +binding_radius catastropheGDP9 8.08 +product_placement catastropheGDP9 fixed mtGDPtubulinTip9 0 0 0 +reaction catastropheGTP9 mtGTPtubulinBound9 + mtGDPtubulinTip9 -> mtGDPtubulinTip9 + GTPtubulin +binding_radius catastropheGTP9 8.08 +product_placement catastropheGTP9 fixed mtGDPtubulinTip9 0 0 0 +reaction catastropheSeed9 mtGTPtubulinOccupiedSeed9 + mtGDPtubulinTip9 -> mtGTPtubulinSeed9 + GDPtubulin +binding_radius catastropheSeed9 8.08 +product_placement catastropheSeed9 fixed mtGTPtubulinSeed9 0 0 0 +reaction seedBinding10 mtGTPtubulinSeed10 + GTPtubulin -> mtGTPtubulinTip10 + mtGTPtubulinOccupiedSeed10 5440000 +product_placement seedBinding10 fixed mtGTPtubulinTip10 8 0 0 +reaction binding10 mtGTPtubulinTip10 + GTPtubulin -> mtGTPtubulinTip10 + mtGTPtubulinBound10 5440000 +product_placement binding10 fixed mtGTPtubulinTip10 8 0 0 +reaction hydrolysis10 mtGTPtubulinBound10 -> mtGDPtubulinBound10 0.06 +reaction unbindingGTPpartA10 mtGTPtubulinTip10 -> mtGTPtubulinFallingOffTipA10 10 +reaction unbindingGTPpartArev10 mtGTPtubulinFallingOffTipA10 -> mtGTPtubulinTip10 10 +reaction unbindingGTPpartB10 mtGTPtubulinFallingOffTipA10 -> mtGTPtubulinFallingOffTipB10 1.0 +reaction unbindingGTPpartC10 mtGTPtubulinBound10 + mtGTPtubulinFallingOffTipB10 -> mtGTPtubulinTip10 + GTPtubulin +binding_radius unbindingGTPpartC10 8.08 +product_placement unbindingGTPpartC10 fixed mtGTPtubulinTip10 0 0 0 +reaction unbindingGDP10 mtGDPtubulinBound10 + mtGTPtubulinFallingOffTipB10 -> mtGDPtubulinTip10 + GTPtubulin +binding_radius unbindingGDP10 8.08 +product_placement unbindingGDP10 fixed mtGDPtubulinTip10 0 0 0 +reaction unbindingSeed10 mtGTPtubulinOccupiedSeed10 + mtGTPtubulinFallingOffTipB10 -> mtGTPtubulinSeed10 + GTPtubulin +binding_radius unbindingSeed10 8.08 +product_placement unbindingSeed10 fixed mtGTPtubulinSeed10 0 0 0 +reaction catastropheGDP10 mtGDPtubulinBound10 + mtGDPtubulinTip10 -> mtGDPtubulinTip10 + GDPtubulin +binding_radius catastropheGDP10 8.08 +product_placement catastropheGDP10 fixed mtGDPtubulinTip10 0 0 0 +reaction catastropheGTP10 mtGTPtubulinBound10 + mtGDPtubulinTip10 -> mtGDPtubulinTip10 + GTPtubulin +binding_radius catastropheGTP10 8.08 +product_placement catastropheGTP10 fixed mtGDPtubulinTip10 0 0 0 +reaction catastropheSeed10 mtGTPtubulinOccupiedSeed10 + mtGDPtubulinTip10 -> mtGTPtubulinSeed10 + GDPtubulin +binding_radius catastropheSeed10 8.08 +product_placement catastropheSeed10 fixed mtGTPtubulinSeed10 0 0 0 +reaction seedBinding11 mtGTPtubulinSeed11 + GTPtubulin -> mtGTPtubulinTip11 + mtGTPtubulinOccupiedSeed11 5440000 +product_placement seedBinding11 fixed mtGTPtubulinTip11 8 0 0 +reaction binding11 mtGTPtubulinTip11 + GTPtubulin -> mtGTPtubulinTip11 + mtGTPtubulinBound11 5440000 +product_placement binding11 fixed mtGTPtubulinTip11 8 0 0 +reaction hydrolysis11 mtGTPtubulinBound11 -> mtGDPtubulinBound11 0.06 +reaction unbindingGTPpartA11 mtGTPtubulinTip11 -> mtGTPtubulinFallingOffTipA11 10 +reaction unbindingGTPpartArev11 mtGTPtubulinFallingOffTipA11 -> mtGTPtubulinTip11 10 +reaction unbindingGTPpartB11 mtGTPtubulinFallingOffTipA11 -> mtGTPtubulinFallingOffTipB11 1.0 +reaction unbindingGTPpartC11 mtGTPtubulinBound11 + mtGTPtubulinFallingOffTipB11 -> mtGTPtubulinTip11 + GTPtubulin +binding_radius unbindingGTPpartC11 8.08 +product_placement unbindingGTPpartC11 fixed mtGTPtubulinTip11 0 0 0 +reaction unbindingGDP11 mtGDPtubulinBound11 + mtGTPtubulinFallingOffTipB11 -> mtGDPtubulinTip11 + GTPtubulin +binding_radius unbindingGDP11 8.08 +product_placement unbindingGDP11 fixed mtGDPtubulinTip11 0 0 0 +reaction unbindingSeed11 mtGTPtubulinOccupiedSeed11 + mtGTPtubulinFallingOffTipB11 -> mtGTPtubulinSeed11 + GTPtubulin +binding_radius unbindingSeed11 8.08 +product_placement unbindingSeed11 fixed mtGTPtubulinSeed11 0 0 0 +reaction catastropheGDP11 mtGDPtubulinBound11 + mtGDPtubulinTip11 -> mtGDPtubulinTip11 + GDPtubulin +binding_radius catastropheGDP11 8.08 +product_placement catastropheGDP11 fixed mtGDPtubulinTip11 0 0 0 +reaction catastropheGTP11 mtGTPtubulinBound11 + mtGDPtubulinTip11 -> mtGDPtubulinTip11 + GTPtubulin +binding_radius catastropheGTP11 8.08 +product_placement catastropheGTP11 fixed mtGDPtubulinTip11 0 0 0 +reaction catastropheSeed11 mtGTPtubulinOccupiedSeed11 + mtGDPtubulinTip11 -> mtGTPtubulinSeed11 + GDPtubulin +binding_radius catastropheSeed11 8.08 +product_placement catastropheSeed11 fixed mtGTPtubulinSeed11 0 0 0 +reaction seedBinding12 mtGTPtubulinSeed12 + GTPtubulin -> mtGTPtubulinTip12 + mtGTPtubulinOccupiedSeed12 5440000 +product_placement seedBinding12 fixed mtGTPtubulinTip12 8 0 0 +reaction binding12 mtGTPtubulinTip12 + GTPtubulin -> mtGTPtubulinTip12 + mtGTPtubulinBound12 5440000 +product_placement binding12 fixed mtGTPtubulinTip12 8 0 0 +reaction hydrolysis12 mtGTPtubulinBound12 -> mtGDPtubulinBound12 0.06 +reaction unbindingGTPpartA12 mtGTPtubulinTip12 -> mtGTPtubulinFallingOffTipA12 10 +reaction unbindingGTPpartArev12 mtGTPtubulinFallingOffTipA12 -> mtGTPtubulinTip12 10 +reaction unbindingGTPpartB12 mtGTPtubulinFallingOffTipA12 -> mtGTPtubulinFallingOffTipB12 1.0 +reaction unbindingGTPpartC12 mtGTPtubulinBound12 + mtGTPtubulinFallingOffTipB12 -> mtGTPtubulinTip12 + GTPtubulin +binding_radius unbindingGTPpartC12 8.08 +product_placement unbindingGTPpartC12 fixed mtGTPtubulinTip12 0 0 0 +reaction unbindingGDP12 mtGDPtubulinBound12 + mtGTPtubulinFallingOffTipB12 -> mtGDPtubulinTip12 + GTPtubulin +binding_radius unbindingGDP12 8.08 +product_placement unbindingGDP12 fixed mtGDPtubulinTip12 0 0 0 +reaction unbindingSeed12 mtGTPtubulinOccupiedSeed12 + mtGTPtubulinFallingOffTipB12 -> mtGTPtubulinSeed12 + GTPtubulin +binding_radius unbindingSeed12 8.08 +product_placement unbindingSeed12 fixed mtGTPtubulinSeed12 0 0 0 +reaction catastropheGDP12 mtGDPtubulinBound12 + mtGDPtubulinTip12 -> mtGDPtubulinTip12 + GDPtubulin +binding_radius catastropheGDP12 8.08 +product_placement catastropheGDP12 fixed mtGDPtubulinTip12 0 0 0 +reaction catastropheGTP12 mtGTPtubulinBound12 + mtGDPtubulinTip12 -> mtGDPtubulinTip12 + GTPtubulin +binding_radius catastropheGTP12 8.08 +product_placement catastropheGTP12 fixed mtGDPtubulinTip12 0 0 0 +reaction catastropheSeed12 mtGTPtubulinOccupiedSeed12 + mtGDPtubulinTip12 -> mtGTPtubulinSeed12 + GDPtubulin +binding_radius catastropheSeed12 8.08 +product_placement catastropheSeed12 fixed mtGTPtubulinSeed12 0 0 0 +reaction reverseStruct0_1 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound1 -> mtGTPtubulinTip0 + mtGTPtubulinBound1 0.01 +confspread_radius reverseStruct0_1 127.75601747080253 +reaction reverseStruct1_0 mtGTPtubulinFallingOffTipA1 + mtGTPtubulinBound0 -> mtGTPtubulinTip1 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct1_0 127.75601747080253 +reaction reverseStructTip0_1 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip1 -> mtGTPtubulinTip0 + mtGTPtubulinTip1 0.01 +confspread_radius reverseStructTip0_1 127.75601747080253 +reaction reverseStructTip1_0 mtGTPtubulinFallingOffTipA1 + mtGTPtubulinTip0 -> mtGTPtubulinTip1 + mtGTPtubulinTip0 0.01 +confspread_radius reverseStructTip1_0 127.75601747080253 +reaction reverseStructUnstableTip0_1 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinFallingOffTipA1 -> mtGTPtubulinTip0 + mtGTPtubulinTip1 0.01 +confspread_radius reverseStructUnstableTip0_1 127.75601747080253 +reaction reverseStruct0_2 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound2 -> mtGTPtubulinTip0 + mtGTPtubulinBound2 0.01 +confspread_radius reverseStruct0_2 127.75601747080253 +reaction reverseStruct2_0 mtGTPtubulinFallingOffTipA2 + mtGTPtubulinBound0 -> mtGTPtubulinTip2 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct2_0 127.75601747080253 +reaction reverseStructTip0_2 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip2 -> mtGTPtubulinTip0 + mtGTPtubulinTip2 0.01 +confspread_radius reverseStructTip0_2 127.75601747080253 +reaction reverseStructTip2_0 mtGTPtubulinFallingOffTipA2 + mtGTPtubulinTip0 -> mtGTPtubulinTip2 + mtGTPtubulinTip0 0.01 +confspread_radius reverseStructTip2_0 127.75601747080253 +reaction reverseStructUnstableTip0_2 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinFallingOffTipA2 -> mtGTPtubulinTip0 + mtGTPtubulinTip2 0.01 +confspread_radius reverseStructUnstableTip0_2 127.75601747080253 +reaction reverseStruct0_3 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound3 -> mtGTPtubulinTip0 + mtGTPtubulinBound3 0.01 +confspread_radius reverseStruct0_3 127.75601747080253 +reaction reverseStruct3_0 mtGTPtubulinFallingOffTipA3 + mtGTPtubulinBound0 -> mtGTPtubulinTip3 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct3_0 127.75601747080253 +reaction reverseStructTip0_3 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip3 -> mtGTPtubulinTip0 + mtGTPtubulinTip3 0.01 +confspread_radius reverseStructTip0_3 127.75601747080253 +reaction reverseStructTip3_0 mtGTPtubulinFallingOffTipA3 + mtGTPtubulinTip0 -> mtGTPtubulinTip3 + mtGTPtubulinTip0 0.01 +confspread_radius reverseStructTip3_0 127.75601747080253 +reaction reverseStructUnstableTip0_3 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinFallingOffTipA3 -> mtGTPtubulinTip0 + mtGTPtubulinTip3 0.01 +confspread_radius reverseStructUnstableTip0_3 127.75601747080253 +reaction reverseStruct0_4 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound4 -> mtGTPtubulinTip0 + mtGTPtubulinBound4 0.01 +confspread_radius reverseStruct0_4 127.75601747080253 +reaction reverseStruct4_0 mtGTPtubulinFallingOffTipA4 + mtGTPtubulinBound0 -> mtGTPtubulinTip4 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct4_0 127.75601747080253 +reaction reverseStructTip0_4 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip4 -> mtGTPtubulinTip0 + mtGTPtubulinTip4 0.01 +confspread_radius reverseStructTip0_4 127.75601747080253 +reaction reverseStructTip4_0 mtGTPtubulinFallingOffTipA4 + mtGTPtubulinTip0 -> mtGTPtubulinTip4 + mtGTPtubulinTip0 0.01 +confspread_radius reverseStructTip4_0 127.75601747080253 +reaction reverseStructUnstableTip0_4 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinFallingOffTipA4 -> mtGTPtubulinTip0 + mtGTPtubulinTip4 0.01 +confspread_radius reverseStructUnstableTip0_4 127.75601747080253 +reaction reverseStruct0_5 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound5 -> mtGTPtubulinTip0 + mtGTPtubulinBound5 0.01 +confspread_radius reverseStruct0_5 127.75601747080253 +reaction reverseStruct5_0 mtGTPtubulinFallingOffTipA5 + mtGTPtubulinBound0 -> mtGTPtubulinTip5 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct5_0 127.75601747080253 +reaction reverseStructTip0_5 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip5 -> mtGTPtubulinTip0 + mtGTPtubulinTip5 0.01 +confspread_radius reverseStructTip0_5 127.75601747080253 +reaction reverseStructTip5_0 mtGTPtubulinFallingOffTipA5 + mtGTPtubulinTip0 -> mtGTPtubulinTip5 + mtGTPtubulinTip0 0.01 +confspread_radius reverseStructTip5_0 127.75601747080253 +reaction reverseStructUnstableTip0_5 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinFallingOffTipA5 -> mtGTPtubulinTip0 + mtGTPtubulinTip5 0.01 +confspread_radius reverseStructUnstableTip0_5 127.75601747080253 +reaction reverseStruct0_6 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound6 -> mtGTPtubulinTip0 + mtGTPtubulinBound6 0.01 +confspread_radius reverseStruct0_6 127.75601747080253 +reaction reverseStruct6_0 mtGTPtubulinFallingOffTipA6 + mtGTPtubulinBound0 -> mtGTPtubulinTip6 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct6_0 127.75601747080253 +reaction reverseStructTip0_6 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip6 -> mtGTPtubulinTip0 + mtGTPtubulinTip6 0.01 +confspread_radius reverseStructTip0_6 127.75601747080253 +reaction reverseStructTip6_0 mtGTPtubulinFallingOffTipA6 + mtGTPtubulinTip0 -> mtGTPtubulinTip6 + mtGTPtubulinTip0 0.01 +confspread_radius reverseStructTip6_0 127.75601747080253 +reaction reverseStructUnstableTip0_6 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinFallingOffTipA6 -> mtGTPtubulinTip0 + mtGTPtubulinTip6 0.01 +confspread_radius reverseStructUnstableTip0_6 127.75601747080253 +reaction reverseStruct0_7 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound7 -> mtGTPtubulinTip0 + mtGTPtubulinBound7 0.01 +confspread_radius reverseStruct0_7 127.75601747080253 +reaction reverseStruct7_0 mtGTPtubulinFallingOffTipA7 + mtGTPtubulinBound0 -> mtGTPtubulinTip7 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct7_0 127.75601747080253 +reaction reverseStructTip0_7 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip7 -> mtGTPtubulinTip0 + mtGTPtubulinTip7 0.01 +confspread_radius reverseStructTip0_7 127.75601747080253 +reaction reverseStructTip7_0 mtGTPtubulinFallingOffTipA7 + mtGTPtubulinTip0 -> mtGTPtubulinTip7 + mtGTPtubulinTip0 0.01 +confspread_radius reverseStructTip7_0 127.75601747080253 +reaction reverseStructUnstableTip0_7 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinFallingOffTipA7 -> mtGTPtubulinTip0 + mtGTPtubulinTip7 0.01 +confspread_radius reverseStructUnstableTip0_7 127.75601747080253 +reaction reverseStruct0_8 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinBound8 -> mtGTPtubulinTip0 + mtGTPtubulinBound8 0.01 +confspread_radius reverseStruct0_8 127.75601747080253 +reaction reverseStruct8_0 mtGTPtubulinFallingOffTipA8 + mtGTPtubulinBound0 -> mtGTPtubulinTip8 + mtGTPtubulinBound0 0.01 +confspread_radius reverseStruct8_0 127.75601747080253 +reaction reverseStructTip0_8 mtGTPtubulinFallingOffTipA0 + mtGTPtubulinTip8 -> mtGTPtubulinTip0 + mtGTPtubulinTip8 0.01 +confspread_radius reverseStructTip0_8 127.75601747080253 +reaction reverseStructTip8_0 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reverseStruct9_12 mtGTPtubulinFallingOffTipA9 + mtGTPtubulinBound12 -> mtGTPtubulinTip9 + mtGTPtubulinBound12 0.01 +confspread_radius reverseStruct9_12 127.75601747080253 +reaction reverseStruct12_9 mtGTPtubulinFallingOffTipA12 + mtGTPtubulinBound9 -> mtGTPtubulinTip12 + mtGTPtubulinBound9 0.01 +confspread_radius reverseStruct12_9 127.75601747080253 +reaction reverseStructTip9_12 mtGTPtubulinFallingOffTipA9 + mtGTPtubulinTip12 -> mtGTPtubulinTip9 + mtGTPtubulinTip12 0.01 +confspread_radius reverseStructTip9_12 127.75601747080253 +reaction reverseStructTip12_9 mtGTPtubulinFallingOffTipA12 + mtGTPtubulinTip9 -> mtGTPtubulinTip12 + mtGTPtubulinTip9 0.01 +confspread_radius reverseStructTip12_9 127.75601747080253 +reaction reverseStructUnstableTip9_12 mtGTPtubulinFallingOffTipA9 + mtGTPtubulinFallingOffTipA12 -> mtGTPtubulinTip9 + mtGTPtubulinTip12 0.01 +confspread_radius reverseStructUnstableTip9_12 127.75601747080253 +reaction reverseStruct10_11 mtGTPtubulinFallingOffTipA10 + mtGTPtubulinBound11 -> mtGTPtubulinTip10 + mtGTPtubulinBound11 0.01 +confspread_radius reverseStruct10_11 127.75601747080253 +reaction reverseStruct11_10 mtGTPtubulinFallingOffTipA11 + mtGTPtubulinBound10 -> mtGTPtubulinTip11 + mtGTPtubulinBound10 0.01 +confspread_radius reverseStruct11_10 127.75601747080253 +reaction reverseStructTip10_11 mtGTPtubulinFallingOffTipA10 + mtGTPtubulinTip11 -> mtGTPtubulinTip10 + mtGTPtubulinTip11 0.01 +confspread_radius reverseStructTip10_11 127.75601747080253 +reaction reverseStructTip11_10 mtGTPtubulinFallingOffTipA11 + mtGTPtubulinTip10 -> mtGTPtubulinTip11 + mtGTPtubulinTip10 0.01 +confspread_radius reverseStructTip11_10 127.75601747080253 +reaction reverseStructUnstableTip10_11 mtGTPtubulinFallingOffTipA10 + mtGTPtubulinFallingOffTipA11 -> mtGTPtubulinTip10 + mtGTPtubulinTip11 0.01 +confspread_radius reverseStructUnstableTip10_11 127.75601747080253 +reaction reverseStruct10_12 mtGTPtubulinFallingOffTipA10 + mtGTPtubulinBound12 -> mtGTPtubulinTip10 + mtGTPtubulinBound12 0.01 +confspread_radius reverseStruct10_12 127.75601747080253 +reaction reverseStruct12_10 mtGTPtubulinFallingOffTipA12 + mtGTPtubulinBound10 -> mtGTPtubulinTip12 + mtGTPtubulinBound10 0.01 +confspread_radius reverseStruct12_10 127.75601747080253 +reaction reverseStructTip10_12 mtGTPtubulinFallingOffTipA10 + mtGTPtubulinTip12 -> mtGTPtubulinTip10 + mtGTPtubulinTip12 0.01 +confspread_radius reverseStructTip10_12 127.75601747080253 +reaction reverseStructTip12_10 mtGTPtubulinFallingOffTipA12 + mtGTPtubulinTip10 -> mtGTPtubulinTip12 + mtGTPtubulinTip10 0.01 +confspread_radius reverseStructTip12_10 127.75601747080253 +reaction reverseStructUnstableTip10_12 mtGTPtubulinFallingOffTipA10 + mtGTPtubulinFallingOffTipA12 -> mtGTPtubulinTip10 + mtGTPtubulinTip12 0.01 +confspread_radius reverseStructUnstableTip10_12 127.75601747080253 +reaction reverseStruct11_12 mtGTPtubulinFallingOffTipA11 + mtGTPtubulinBound12 -> mtGTPtubulinTip11 + mtGTPtubulinBound12 0.01 +confspread_radius reverseStruct11_12 127.75601747080253 +reaction reverseStruct12_11 mtGTPtubulinFallingOffTipA12 + mtGTPtubulinBound11 -> mtGTPtubulinTip12 + mtGTPtubulinBound11 0.01 +confspread_radius reverseStruct12_11 127.75601747080253 +reaction reverseStructTip11_12 mtGTPtubulinFallingOffTipA11 + mtGTPtubulinTip12 -> mtGTPtubulinTip11 + mtGTPtubulinTip12 0.01 +confspread_radius reverseStructTip11_12 127.75601747080253 +reaction reverseStructTip12_11 mtGTPtubulinFallingOffTipA12 + mtGTPtubulinTip11 -> mtGTPtubulinTip12 + mtGTPtubulinTip11 0.01 +confspread_radius reverseStructTip12_11 127.75601747080253 +reaction reverseStructUnstableTip11_12 mtGTPtubulinFallingOffTipA11 + mtGTPtubulinFallingOffTipA12 -> mtGTPtubulinTip11 + mtGTPtubulinTip12 0.01 +confspread_radius reverseStructUnstableTip11_12 127.75601747080253 +reaction dieGTP0 mtGDPtubulinDie0 + mtGTPtubulinBound0 -> mtGDPtubulinDie0 + mtGDPtubulinDie0 100000000 +confspread_radius dieGTP0 8.08 +reaction dieGDP0 mtGDPtubulinDie0 + mtGDPtubulinBound0 -> mtGDPtubulinDie0 + mtGDPtubulinDie0 100000000 +confspread_radius dieGDP0 8.08 +reaction dieGTPtip0 mtGDPtubulinDie0 + mtGTPtubulinTip0 -> mtGDPtubulinDie0 + mtGDPtubulinTip0 100000000 +confspread_radius dieGTPtip0 8.08 +reaction dieGTPtipA0 mtGDPtubulinDie0 + mtGTPtubulinFallingOffTipA0 -> mtGDPtubulinDie0 + mtGDPtubulinTip0 100000000 +confspread_radius dieGTPtipA0 8.08 +reaction dieGTPtipB0 mtGDPtubulinDie0 + mtGTPtubulinFallingOffTipB0 -> mtGDPtubulinDie0 + mtGDPtubulinTip0 100000000 +confspread_radius dieGTPtipB0 8.08 +reaction tipDeathGDP0 mtGDPtubulinDie0 + mtGDPtubulinTip0 -> mtGDPtubulinTip0 + GDPtubulin +binding_radius tipDeathGDP0 8.08 +product_placement tipDeathGDP0 fixed mtGDPtubulinTip0 0 0 0 +reaction dieLeftGTP0 mtGDPtubulinTip0 + mtGTPtubulinBound12 -> mtGDPtubulinTip0 + mtGDPtubulinDie12 100000000 +confspread_radius dieLeftGTP0 26.563132345414388 +reaction dieLeftGDP0 mtGDPtubulinTip0 + mtGDPtubulinBound12 -> mtGDPtubulinTip0 + mtGDPtubulinDie12 100000000 +confspread_radius dieLeftGDP0 26.563132345414388 +reaction dieRightGTP0 mtGDPtubulinTip0 + mtGTPtubulinBound1 -> mtGDPtubulinTip0 + mtGDPtubulinDie1 100000000 +confspread_radius dieRightGTP0 26.563132345414388 +reaction dieRightGDP0 mtGDPtubulinTip0 + mtGDPtubulinBound1 -> mtGDPtubulinTip0 + mtGDPtubulinDie1 100000000 +confspread_radius dieRightGDP0 26.563132345414388 +reaction dieGTP1 mtGDPtubulinDie1 + mtGTPtubulinBound1 -> mtGDPtubulinDie1 + mtGDPtubulinDie1 100000000 +confspread_radius dieGTP1 8.08 +reaction dieGDP1 mtGDPtubulinDie1 + mtGDPtubulinBound1 -> mtGDPtubulinDie1 + mtGDPtubulinDie1 100000000 +confspread_radius dieGDP1 8.08 +reaction dieGTPtip1 mtGDPtubulinDie1 + mtGTPtubulinTip1 -> mtGDPtubulinDie1 + mtGDPtubulinTip1 100000000 +confspread_radius dieGTPtip1 8.08 +reaction dieGTPtipA1 mtGDPtubulinDie1 + mtGTPtubulinFallingOffTipA1 -> mtGDPtubulinDie1 + mtGDPtubulinTip1 100000000 +confspread_radius dieGTPtipA1 8.08 +reaction dieGTPtipB1 mtGDPtubulinDie1 + mtGTPtubulinFallingOffTipB1 -> mtGDPtubulinDie1 + mtGDPtubulinTip1 100000000 +confspread_radius dieGTPtipB1 8.08 +reaction tipDeathGDP1 mtGDPtubulinDie1 + mtGDPtubulinTip1 -> mtGDPtubulinTip1 + GDPtubulin +binding_radius tipDeathGDP1 8.08 +product_placement tipDeathGDP1 fixed mtGDPtubulinTip1 0 0 0 +reaction dieLeftGTP1 mtGDPtubulinTip1 + mtGTPtubulinBound0 -> mtGDPtubulinTip1 + mtGDPtubulinDie0 100000000 +confspread_radius dieLeftGTP1 26.563132345414388 +reaction dieLeftGDP1 mtGDPtubulinTip1 + mtGDPtubulinBound0 -> mtGDPtubulinTip1 + mtGDPtubulinDie0 100000000 +confspread_radius dieLeftGDP1 26.563132345414388 +reaction dieRightGTP1 mtGDPtubulinTip1 + mtGTPtubulinBound2 -> mtGDPtubulinTip1 + mtGDPtubulinDie2 100000000 +confspread_radius dieRightGTP1 26.563132345414388 +reaction dieRightGDP1 mtGDPtubulinTip1 + mtGDPtubulinBound2 -> mtGDPtubulinTip1 + mtGDPtubulinDie2 100000000 +confspread_radius dieRightGDP1 26.563132345414388 +reaction dieGTP2 mtGDPtubulinDie2 + mtGTPtubulinBound2 -> mtGDPtubulinDie2 + mtGDPtubulinDie2 100000000 +confspread_radius dieGTP2 8.08 +reaction dieGDP2 mtGDPtubulinDie2 + mtGDPtubulinBound2 -> mtGDPtubulinDie2 + mtGDPtubulinDie2 100000000 +confspread_radius dieGDP2 8.08 +reaction dieGTPtip2 mtGDPtubulinDie2 + mtGTPtubulinTip2 -> mtGDPtubulinDie2 + mtGDPtubulinTip2 100000000 +confspread_radius dieGTPtip2 8.08 +reaction dieGTPtipA2 mtGDPtubulinDie2 + mtGTPtubulinFallingOffTipA2 -> mtGDPtubulinDie2 + mtGDPtubulinTip2 100000000 +confspread_radius dieGTPtipA2 8.08 +reaction dieGTPtipB2 mtGDPtubulinDie2 + mtGTPtubulinFallingOffTipB2 -> mtGDPtubulinDie2 + mtGDPtubulinTip2 100000000 +confspread_radius dieGTPtipB2 8.08 +reaction tipDeathGDP2 mtGDPtubulinDie2 + mtGDPtubulinTip2 -> mtGDPtubulinTip2 + GDPtubulin +binding_radius tipDeathGDP2 8.08 +product_placement tipDeathGDP2 fixed mtGDPtubulinTip2 0 0 0 +reaction dieLeftGTP2 mtGDPtubulinTip2 + mtGTPtubulinBound1 -> mtGDPtubulinTip2 + mtGDPtubulinDie1 100000000 +confspread_radius dieLeftGTP2 26.563132345414388 +reaction dieLeftGDP2 mtGDPtubulinTip2 + mtGDPtubulinBound1 -> mtGDPtubulinTip2 + mtGDPtubulinDie1 100000000 +confspread_radius dieLeftGDP2 26.563132345414388 +reaction dieRightGTP2 mtGDPtubulinTip2 + mtGTPtubulinBound3 -> mtGDPtubulinTip2 + mtGDPtubulinDie3 100000000 +confspread_radius dieRightGTP2 26.563132345414388 +reaction dieRightGDP2 mtGDPtubulinTip2 + mtGDPtubulinBound3 -> mtGDPtubulinTip2 + mtGDPtubulinDie3 100000000 +confspread_radius dieRightGDP2 26.563132345414388 +reaction dieGTP3 mtGDPtubulinDie3 + mtGTPtubulinBound3 -> mtGDPtubulinDie3 + mtGDPtubulinDie3 100000000 +confspread_radius dieGTP3 8.08 +reaction dieGDP3 mtGDPtubulinDie3 + mtGDPtubulinBound3 -> mtGDPtubulinDie3 + mtGDPtubulinDie3 100000000 +confspread_radius dieGDP3 8.08 +reaction dieGTPtip3 mtGDPtubulinDie3 + mtGTPtubulinTip3 -> mtGDPtubulinDie3 + mtGDPtubulinTip3 100000000 +confspread_radius dieGTPtip3 8.08 +reaction dieGTPtipA3 mtGDPtubulinDie3 + mtGTPtubulinFallingOffTipA3 -> mtGDPtubulinDie3 + mtGDPtubulinTip3 100000000 +confspread_radius dieGTPtipA3 8.08 +reaction dieGTPtipB3 mtGDPtubulinDie3 + mtGTPtubulinFallingOffTipB3 -> mtGDPtubulinDie3 + mtGDPtubulinTip3 100000000 +confspread_radius dieGTPtipB3 8.08 +reaction tipDeathGDP3 mtGDPtubulinDie3 + mtGDPtubulinTip3 -> mtGDPtubulinTip3 + GDPtubulin +binding_radius tipDeathGDP3 8.08 +product_placement tipDeathGDP3 fixed mtGDPtubulinTip3 0 0 0 +reaction dieLeftGTP3 mtGDPtubulinTip3 + mtGTPtubulinBound2 -> mtGDPtubulinTip3 + mtGDPtubulinDie2 100000000 +confspread_radius dieLeftGTP3 26.563132345414388 +reaction dieLeftGDP3 mtGDPtubulinTip3 + mtGDPtubulinBound2 -> mtGDPtubulinTip3 + mtGDPtubulinDie2 100000000 +confspread_radius dieLeftGDP3 26.563132345414388 +reaction dieRightGTP3 mtGDPtubulinTip3 + mtGTPtubulinBound4 -> mtGDPtubulinTip3 + mtGDPtubulinDie4 100000000 +confspread_radius dieRightGTP3 26.563132345414388 +reaction dieRightGDP3 mtGDPtubulinTip3 + mtGDPtubulinBound4 -> mtGDPtubulinTip3 + mtGDPtubulinDie4 100000000 +confspread_radius dieRightGDP3 26.563132345414388 +reaction dieGTP4 mtGDPtubulinDie4 + mtGTPtubulinBound4 -> mtGDPtubulinDie4 + mtGDPtubulinDie4 100000000 +confspread_radius dieGTP4 8.08 +reaction dieGDP4 mtGDPtubulinDie4 + mtGDPtubulinBound4 -> mtGDPtubulinDie4 + mtGDPtubulinDie4 100000000 +confspread_radius dieGDP4 8.08 +reaction dieGTPtip4 mtGDPtubulinDie4 + mtGTPtubulinTip4 -> mtGDPtubulinDie4 + mtGDPtubulinTip4 100000000 +confspread_radius dieGTPtip4 8.08 +reaction dieGTPtipA4 mtGDPtubulinDie4 + mtGTPtubulinFallingOffTipA4 -> mtGDPtubulinDie4 + mtGDPtubulinTip4 100000000 +confspread_radius dieGTPtipA4 8.08 +reaction dieGTPtipB4 mtGDPtubulinDie4 + mtGTPtubulinFallingOffTipB4 -> mtGDPtubulinDie4 + mtGDPtubulinTip4 100000000 +confspread_radius dieGTPtipB4 8.08 +reaction tipDeathGDP4 mtGDPtubulinDie4 + mtGDPtubulinTip4 -> mtGDPtubulinTip4 + GDPtubulin +binding_radius tipDeathGDP4 8.08 +product_placement tipDeathGDP4 fixed mtGDPtubulinTip4 0 0 0 +reaction dieLeftGTP4 mtGDPtubulinTip4 + mtGTPtubulinBound3 -> mtGDPtubulinTip4 + mtGDPtubulinDie3 100000000 +confspread_radius dieLeftGTP4 26.563132345414388 +reaction dieLeftGDP4 mtGDPtubulinTip4 + mtGDPtubulinBound3 -> mtGDPtubulinTip4 + mtGDPtubulinDie3 100000000 +confspread_radius dieLeftGDP4 26.563132345414388 +reaction dieRightGTP4 mtGDPtubulinTip4 + mtGTPtubulinBound5 -> mtGDPtubulinTip4 + mtGDPtubulinDie5 100000000 +confspread_radius dieRightGTP4 26.563132345414388 +reaction dieRightGDP4 mtGDPtubulinTip4 + mtGDPtubulinBound5 -> mtGDPtubulinTip4 + mtGDPtubulinDie5 100000000 +confspread_radius dieRightGDP4 26.563132345414388 +reaction dieGTP5 mtGDPtubulinDie5 + mtGTPtubulinBound5 -> mtGDPtubulinDie5 + mtGDPtubulinDie5 100000000 +confspread_radius dieGTP5 8.08 +reaction dieGDP5 mtGDPtubulinDie5 + mtGDPtubulinBound5 -> mtGDPtubulinDie5 + mtGDPtubulinDie5 100000000 +confspread_radius dieGDP5 8.08 +reaction dieGTPtip5 mtGDPtubulinDie5 + mtGTPtubulinTip5 -> mtGDPtubulinDie5 + mtGDPtubulinTip5 100000000 +confspread_radius dieGTPtip5 8.08 +reaction dieGTPtipA5 mtGDPtubulinDie5 + mtGTPtubulinFallingOffTipA5 -> mtGDPtubulinDie5 + mtGDPtubulinTip5 100000000 +confspread_radius dieGTPtipA5 8.08 +reaction dieGTPtipB5 mtGDPtubulinDie5 + mtGTPtubulinFallingOffTipB5 -> mtGDPtubulinDie5 + mtGDPtubulinTip5 100000000 +confspread_radius dieGTPtipB5 8.08 +reaction tipDeathGDP5 mtGDPtubulinDie5 + mtGDPtubulinTip5 -> mtGDPtubulinTip5 + GDPtubulin +binding_radius tipDeathGDP5 8.08 +product_placement tipDeathGDP5 fixed mtGDPtubulinTip5 0 0 0 +reaction dieLeftGTP5 mtGDPtubulinTip5 + mtGTPtubulinBound4 -> mtGDPtubulinTip5 + mtGDPtubulinDie4 100000000 +confspread_radius dieLeftGTP5 26.563132345414388 +reaction dieLeftGDP5 mtGDPtubulinTip5 + mtGDPtubulinBound4 -> mtGDPtubulinTip5 + mtGDPtubulinDie4 100000000 +confspread_radius dieLeftGDP5 26.563132345414388 +reaction dieRightGTP5 mtGDPtubulinTip5 + mtGTPtubulinBound6 -> mtGDPtubulinTip5 + mtGDPtubulinDie6 100000000 +confspread_radius dieRightGTP5 26.563132345414388 +reaction dieRightGDP5 mtGDPtubulinTip5 + mtGDPtubulinBound6 -> mtGDPtubulinTip5 + mtGDPtubulinDie6 100000000 +confspread_radius dieRightGDP5 26.563132345414388 +reaction dieGTP6 mtGDPtubulinDie6 + mtGTPtubulinBound6 -> mtGDPtubulinDie6 + mtGDPtubulinDie6 100000000 +confspread_radius dieGTP6 8.08 +reaction dieGDP6 mtGDPtubulinDie6 + mtGDPtubulinBound6 -> mtGDPtubulinDie6 + mtGDPtubulinDie6 100000000 +confspread_radius dieGDP6 8.08 +reaction dieGTPtip6 mtGDPtubulinDie6 + mtGTPtubulinTip6 -> mtGDPtubulinDie6 + mtGDPtubulinTip6 100000000 +confspread_radius dieGTPtip6 8.08 +reaction dieGTPtipA6 mtGDPtubulinDie6 + mtGTPtubulinFallingOffTipA6 -> mtGDPtubulinDie6 + mtGDPtubulinTip6 100000000 +confspread_radius dieGTPtipA6 8.08 +reaction dieGTPtipB6 mtGDPtubulinDie6 + mtGTPtubulinFallingOffTipB6 -> mtGDPtubulinDie6 + mtGDPtubulinTip6 100000000 +confspread_radius dieGTPtipB6 8.08 +reaction tipDeathGDP6 mtGDPtubulinDie6 + mtGDPtubulinTip6 -> mtGDPtubulinTip6 + GDPtubulin +binding_radius tipDeathGDP6 8.08 +product_placement tipDeathGDP6 fixed mtGDPtubulinTip6 0 0 0 +reaction dieLeftGTP6 mtGDPtubulinTip6 + mtGTPtubulinBound5 -> mtGDPtubulinTip6 + mtGDPtubulinDie5 100000000 +confspread_radius dieLeftGTP6 26.563132345414388 +reaction dieLeftGDP6 mtGDPtubulinTip6 + mtGDPtubulinBound5 -> mtGDPtubulinTip6 + mtGDPtubulinDie5 100000000 +confspread_radius dieLeftGDP6 26.563132345414388 +reaction dieRightGTP6 mtGDPtubulinTip6 + mtGTPtubulinBound7 -> mtGDPtubulinTip6 + mtGDPtubulinDie7 100000000 +confspread_radius dieRightGTP6 26.563132345414388 +reaction dieRightGDP6 mtGDPtubulinTip6 + mtGDPtubulinBound7 -> mtGDPtubulinTip6 + mtGDPtubulinDie7 100000000 +confspread_radius dieRightGDP6 26.563132345414388 +reaction dieGTP7 mtGDPtubulinDie7 + mtGTPtubulinBound7 -> mtGDPtubulinDie7 + mtGDPtubulinDie7 100000000 +confspread_radius dieGTP7 8.08 +reaction dieGDP7 mtGDPtubulinDie7 + mtGDPtubulinBound7 -> mtGDPtubulinDie7 + mtGDPtubulinDie7 100000000 +confspread_radius dieGDP7 8.08 +reaction dieGTPtip7 mtGDPtubulinDie7 + mtGTPtubulinTip7 -> mtGDPtubulinDie7 + mtGDPtubulinTip7 100000000 +confspread_radius dieGTPtip7 8.08 +reaction dieGTPtipA7 mtGDPtubulinDie7 + mtGTPtubulinFallingOffTipA7 -> mtGDPtubulinDie7 + mtGDPtubulinTip7 100000000 +confspread_radius dieGTPtipA7 8.08 +reaction dieGTPtipB7 mtGDPtubulinDie7 + mtGTPtubulinFallingOffTipB7 -> mtGDPtubulinDie7 + mtGDPtubulinTip7 100000000 +confspread_radius dieGTPtipB7 8.08 +reaction tipDeathGDP7 mtGDPtubulinDie7 + mtGDPtubulinTip7 -> mtGDPtubulinTip7 + GDPtubulin +binding_radius tipDeathGDP7 8.08 +product_placement tipDeathGDP7 fixed mtGDPtubulinTip7 0 0 0 +reaction dieLeftGTP7 mtGDPtubulinTip7 + mtGTPtubulinBound6 -> mtGDPtubulinTip7 + mtGDPtubulinDie6 100000000 +confspread_radius dieLeftGTP7 26.563132345414388 +reaction dieLeftGDP7 mtGDPtubulinTip7 + mtGDPtubulinBound6 -> mtGDPtubulinTip7 + mtGDPtubulinDie6 100000000 +confspread_radius dieLeftGDP7 26.563132345414388 +reaction dieRightGTP7 mtGDPtubulinTip7 + mtGTPtubulinBound8 -> mtGDPtubulinTip7 + mtGDPtubulinDie8 100000000 +confspread_radius dieRightGTP7 26.563132345414388 +reaction dieRightGDP7 mtGDPtubulinTip7 + mtGDPtubulinBound8 -> mtGDPtubulinTip7 + mtGDPtubulinDie8 100000000 +confspread_radius dieRightGDP7 26.563132345414388 +reaction dieGTP8 mtGDPtubulinDie8 + mtGTPtubulinBound8 -> mtGDPtubulinDie8 + mtGDPtubulinDie8 100000000 +confspread_radius dieGTP8 8.08 +reaction dieGDP8 mtGDPtubulinDie8 + mtGDPtubulinBound8 -> mtGDPtubulinDie8 + mtGDPtubulinDie8 100000000 +confspread_radius dieGDP8 8.08 +reaction dieGTPtip8 mtGDPtubulinDie8 + mtGTPtubulinTip8 -> mtGDPtubulinDie8 + mtGDPtubulinTip8 100000000 +confspread_radius dieGTPtip8 8.08 +reaction dieGTPtipA8 mtGDPtubulinDie8 + mtGTPtubulinFallingOffTipA8 -> mtGDPtubulinDie8 + mtGDPtubulinTip8 100000000 +confspread_radius dieGTPtipA8 8.08 +reaction dieGTPtipB8 mtGDPtubulinDie8 + mtGTPtubulinFallingOffTipB8 -> mtGDPtubulinDie8 + mtGDPtubulinTip8 100000000 +confspread_radius dieGTPtipB8 8.08 +reaction tipDeathGDP8 mtGDPtubulinDie8 + mtGDPtubulinTip8 -> mtGDPtubulinTip8 + GDPtubulin +binding_radius tipDeathGDP8 8.08 +product_placement tipDeathGDP8 fixed mtGDPtubulinTip8 0 0 0 +reaction dieLeftGTP8 mtGDPtubulinTip8 + mtGTPtubulinBound7 -> mtGDPtubulinTip8 + mtGDPtubulinDie7 100000000 +confspread_radius dieLeftGTP8 26.563132345414388 +reaction dieLeftGDP8 mtGDPtubulinTip8 + mtGDPtubulinBound7 -> mtGDPtubulinTip8 + mtGDPtubulinDie7 100000000 +confspread_radius dieLeftGDP8 26.563132345414388 +reaction dieRightGTP8 mtGDPtubulinTip8 + mtGTPtubulinBound9 -> mtGDPtubulinTip8 + mtGDPtubulinDie9 100000000 +confspread_radius dieRightGTP8 26.563132345414388 +reaction dieRightGDP8 mtGDPtubulinTip8 + mtGDPtubulinBound9 -> mtGDPtubulinTip8 + mtGDPtubulinDie9 100000000 +confspread_radius dieRightGDP8 26.563132345414388 +reaction dieGTP9 mtGDPtubulinDie9 + mtGTPtubulinBound9 -> mtGDPtubulinDie9 + mtGDPtubulinDie9 100000000 +confspread_radius dieGTP9 8.08 +reaction dieGDP9 mtGDPtubulinDie9 + mtGDPtubulinBound9 -> mtGDPtubulinDie9 + mtGDPtubulinDie9 100000000 +confspread_radius dieGDP9 8.08 +reaction dieGTPtip9 mtGDPtubulinDie9 + mtGTPtubulinTip9 -> mtGDPtubulinDie9 + mtGDPtubulinTip9 100000000 +confspread_radius dieGTPtip9 8.08 +reaction dieGTPtipA9 mtGDPtubulinDie9 + mtGTPtubulinFallingOffTipA9 -> mtGDPtubulinDie9 + mtGDPtubulinTip9 100000000 +confspread_radius dieGTPtipA9 8.08 +reaction dieGTPtipB9 mtGDPtubulinDie9 + mtGTPtubulinFallingOffTipB9 -> mtGDPtubulinDie9 + mtGDPtubulinTip9 100000000 +confspread_radius dieGTPtipB9 8.08 +reaction tipDeathGDP9 mtGDPtubulinDie9 + mtGDPtubulinTip9 -> mtGDPtubulinTip9 + GDPtubulin +binding_radius tipDeathGDP9 8.08 +product_placement tipDeathGDP9 fixed mtGDPtubulinTip9 0 0 0 +reaction dieLeftGTP9 mtGDPtubulinTip9 + mtGTPtubulinBound8 -> mtGDPtubulinTip9 + mtGDPtubulinDie8 100000000 +confspread_radius dieLeftGTP9 26.563132345414388 +reaction dieLeftGDP9 mtGDPtubulinTip9 + mtGDPtubulinBound8 -> mtGDPtubulinTip9 + mtGDPtubulinDie8 100000000 +confspread_radius dieLeftGDP9 26.563132345414388 +reaction dieRightGTP9 mtGDPtubulinTip9 + mtGTPtubulinBound10 -> mtGDPtubulinTip9 + mtGDPtubulinDie10 100000000 +confspread_radius dieRightGTP9 26.563132345414388 +reaction dieRightGDP9 mtGDPtubulinTip9 + mtGDPtubulinBound10 -> mtGDPtubulinTip9 + mtGDPtubulinDie10 100000000 +confspread_radius dieRightGDP9 26.563132345414388 +reaction dieGTP10 mtGDPtubulinDie10 + mtGTPtubulinBound10 -> mtGDPtubulinDie10 + mtGDPtubulinDie10 100000000 +confspread_radius dieGTP10 8.08 +reaction dieGDP10 mtGDPtubulinDie10 + mtGDPtubulinBound10 -> mtGDPtubulinDie10 + mtGDPtubulinDie10 100000000 +confspread_radius dieGDP10 8.08 +reaction dieGTPtip10 mtGDPtubulinDie10 + mtGTPtubulinTip10 -> mtGDPtubulinDie10 + mtGDPtubulinTip10 100000000 +confspread_radius dieGTPtip10 8.08 +reaction dieGTPtipA10 mtGDPtubulinDie10 + mtGTPtubulinFallingOffTipA10 -> mtGDPtubulinDie10 + mtGDPtubulinTip10 100000000 +confspread_radius dieGTPtipA10 8.08 +reaction dieGTPtipB10 mtGDPtubulinDie10 + mtGTPtubulinFallingOffTipB10 -> mtGDPtubulinDie10 + mtGDPtubulinTip10 100000000 +confspread_radius dieGTPtipB10 8.08 +reaction tipDeathGDP10 mtGDPtubulinDie10 + mtGDPtubulinTip10 -> mtGDPtubulinTip10 + GDPtubulin +binding_radius tipDeathGDP10 8.08 +product_placement tipDeathGDP10 fixed mtGDPtubulinTip10 0 0 0 +reaction dieLeftGTP10 mtGDPtubulinTip10 + mtGTPtubulinBound9 -> mtGDPtubulinTip10 + mtGDPtubulinDie9 100000000 +confspread_radius dieLeftGTP10 26.563132345414388 +reaction dieLeftGDP10 mtGDPtubulinTip10 + mtGDPtubulinBound9 -> mtGDPtubulinTip10 + mtGDPtubulinDie9 100000000 +confspread_radius dieLeftGDP10 26.563132345414388 +reaction dieRightGTP10 mtGDPtubulinTip10 + mtGTPtubulinBound11 -> mtGDPtubulinTip10 + mtGDPtubulinDie11 100000000 +confspread_radius dieRightGTP10 26.563132345414388 +reaction dieRightGDP10 mtGDPtubulinTip10 + mtGDPtubulinBound11 -> mtGDPtubulinTip10 + mtGDPtubulinDie11 100000000 +confspread_radius dieRightGDP10 26.563132345414388 +reaction dieGTP11 mtGDPtubulinDie11 + mtGTPtubulinBound11 -> mtGDPtubulinDie11 + mtGDPtubulinDie11 100000000 +confspread_radius dieGTP11 8.08 +reaction dieGDP11 mtGDPtubulinDie11 + mtGDPtubulinBound11 -> mtGDPtubulinDie11 + mtGDPtubulinDie11 100000000 +confspread_radius dieGDP11 8.08 +reaction dieGTPtip11 mtGDPtubulinDie11 + mtGTPtubulinTip11 -> mtGDPtubulinDie11 + mtGDPtubulinTip11 100000000 +confspread_radius dieGTPtip11 8.08 +reaction dieGTPtipA11 mtGDPtubulinDie11 + mtGTPtubulinFallingOffTipA11 -> mtGDPtubulinDie11 + mtGDPtubulinTip11 100000000 +confspread_radius dieGTPtipA11 8.08 +reaction dieGTPtipB11 mtGDPtubulinDie11 + mtGTPtubulinFallingOffTipB11 -> mtGDPtubulinDie11 + mtGDPtubulinTip11 100000000 +confspread_radius dieGTPtipB11 8.08 +reaction tipDeathGDP11 mtGDPtubulinDie11 + mtGDPtubulinTip11 -> mtGDPtubulinTip11 + GDPtubulin +binding_radius tipDeathGDP11 8.08 +product_placement tipDeathGDP11 fixed mtGDPtubulinTip11 0 0 0 +reaction dieLeftGTP11 mtGDPtubulinTip11 + mtGTPtubulinBound10 -> mtGDPtubulinTip11 + mtGDPtubulinDie10 100000000 +confspread_radius dieLeftGTP11 26.563132345414388 +reaction dieLeftGDP11 mtGDPtubulinTip11 + mtGDPtubulinBound10 -> mtGDPtubulinTip11 + mtGDPtubulinDie10 100000000 +confspread_radius dieLeftGDP11 26.563132345414388 +reaction dieRightGTP11 mtGDPtubulinTip11 + mtGTPtubulinBound12 -> mtGDPtubulinTip11 + mtGDPtubulinDie12 100000000 +confspread_radius dieRightGTP11 26.563132345414388 +reaction dieRightGDP11 mtGDPtubulinTip11 + mtGDPtubulinBound12 -> mtGDPtubulinTip11 + mtGDPtubulinDie12 100000000 +confspread_radius dieRightGDP11 26.563132345414388 +reaction dieGTP12 mtGDPtubulinDie12 + mtGTPtubulinBound12 -> mtGDPtubulinDie12 + mtGDPtubulinDie12 100000000 +confspread_radius dieGTP12 8.08 +reaction dieGDP12 mtGDPtubulinDie12 + mtGDPtubulinBound12 -> mtGDPtubulinDie12 + mtGDPtubulinDie12 100000000 +confspread_radius dieGDP12 8.08 +reaction dieGTPtip12 mtGDPtubulinDie12 + mtGTPtubulinTip12 -> mtGDPtubulinDie12 + mtGDPtubulinTip12 100000000 +confspread_radius dieGTPtip12 8.08 +reaction dieGTPtipA12 mtGDPtubulinDie12 + mtGTPtubulinFallingOffTipA12 -> mtGDPtubulinDie12 + mtGDPtubulinTip12 100000000 +confspread_radius dieGTPtipA12 8.08 +reaction dieGTPtipB12 mtGDPtubulinDie12 + mtGTPtubulinFallingOffTipB12 -> mtGDPtubulinDie12 + mtGDPtubulinTip12 100000000 +confspread_radius dieGTPtipB12 8.08 +reaction tipDeathGDP12 mtGDPtubulinDie12 + mtGDPtubulinTip12 -> mtGDPtubulinTip12 + GDPtubulin +binding_radius tipDeathGDP12 8.08 +product_placement tipDeathGDP12 fixed mtGDPtubulinTip12 0 0 0 +reaction dieLeftGTP12 mtGDPtubulinTip12 + mtGTPtubulinBound11 -> mtGDPtubulinTip12 + mtGDPtubulinDie11 100000000 +confspread_radius dieLeftGTP12 26.563132345414388 +reaction dieLeftGDP12 mtGDPtubulinTip12 + mtGDPtubulinBound11 -> mtGDPtubulinTip12 + mtGDPtubulinDie11 100000000 +confspread_radius dieLeftGDP12 26.563132345414388 +reaction dieRightGTP12 mtGDPtubulinTip12 + mtGTPtubulinBound0 -> mtGDPtubulinTip12 + mtGDPtubulinDie0 100000000 +confspread_radius dieRightGTP12 26.563132345414388 +reaction dieRightGDP12 mtGDPtubulinTip12 + mtGDPtubulinBound0 -> mtGDPtubulinTip12 + mtGDPtubulinDie0 100000000 +confspread_radius dieRightGDP12 26.563132345414388 + +reaction tubulinEnergy GDPtubulin -> GTPtubulin 1 + +#Initial Conditions +mol 2023 GTPtubulin u u u + +#cmd A listmols molecules.txt +#output_files molecules.txt +#cmd N 10000 listmols2 molecules.txt +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S99_more/neuron/neuron.txt b/smoldyn-2.72-mac/examples/S99_more/neuron/neuron.txt new file mode 100644 index 000000000..092ceb5d2 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/neuron/neuron.txt @@ -0,0 +1,123 @@ +# An attempt at a neuron simulation + +# ---------- General parameters --------- + +graphics opengl +graphic_iter 1000 + +dim 3 +accuracy 5 + +boundaries 0 0 100 +boundaries 1 0 100 +boundaries 2 0 100 + +time_start 0 +time_stop 10000 +time_step 0.02 + +# ----------- Molecules ------------- + +species protein +species Na +species K +species protein_K +species protein_Na +species Ach +species channel +species channel_Ach + +difc protein 0 +difc Na 10 +difc K 10 +difc protein_K 0 +difc protein_Na 0 +difc Ach 5 +difc channel 0 +difc channel_Ach 0 + +color protein 0.8 0.8 0.8 +color Na 1 0 0 +color K 0 1 0 +color protein_K 0.2 0.8 0.2 +color protein_Na 1 0.5 0.5 +color Ach 0 0 0.5 +color channel 0 0 0 +color channel_Ach 0 0 1 + +display_size protein 5 +display_size Na 3 +display_size K 3 +display_size protein_Na 5 +display_size protein_K 5 +display_size Ach 3 +display_size channel 5 +display_size channel_Ach 5 + +# ------------- surfaces -------------- + +start_surface walls +action both all reflect +color both 0 0 0 +thickness 1 +polygon both edge +panel rect +0 0 0 0 100 100 +panel rect -0 100 0 0 100 100 +panel rect +1 0 0 0 100 100 +panel rect -1 0 100 0 100 100 +panel rect +2 0 0 0 100 100 +panel rect -2 0 0 100 100 100 +end_surface + +start_surface membrane +action both protein reflect +rate K fsoln bsoln 0.02 +rate K bsoln fsoln 0.02 +action front Na reflect +rate Na bsoln fsoln 0.05 +color both 0 0 1 0.5 +thickness 1 +polygon both face +panel rect +0 20 0 0 100 100 panel1 +end_surface + +# -------------- reactions --------------- + +reaction NaPbind Na + protein -> protein_Na 1000 +reaction NaPunbind protein_Na -> Na + protein 0.0002 +product_placement NaPunbind pgemmax 0.2 + +reaction KPbind K + protein -> protein_K 1000 +reaction KPunbind protein_K -> K + protein 0.01 +product_placement KPunbind pgemmax 0.2 + +reaction AchCbind Ach + channel(up) -> channel_Ach(up) 500 +reaction AchCunbind channel_Ach(up) -> Ach + channel(up) 0.0002 +reaction Achuptake Ach -> 0 0.002 +product_placement AchCunbind pgemmax 0.2 + +reaction Nain channel_Ach(up) + Na(fsoln) -> channel_Ach(up) + Na(bsoln) 100 +reaction Naout channel_Ach(up) + Na(bsoln) -> channel_Ach(up) + Na(fsoln) 100 +product_placement Nain pgemmax 0.2 +product_placement Naout pgemmax 0.2 + + +# ------------- individual molecules -------------- + +mol 25 protein 0-20 u u +mol 75 protein_K 0-20 u u +mol 100 Na 20-100 u u +mol 10 K u u u +surface_mol 100 channel(up) membrane rect panel1 + +# ----------- commands -------------------- + +output_files neuroninside.txt neuronoutside.txt +cmd n 50 molcountinbox 0 20 0 100 0 100 neuroninside.txt +cmd n 50 molcountinbox 20 100 0 100 0 100 neuronoutside.txt +cmd @ 3000 pointsource Ach 400 99 50 50 + +end_file + + + diff --git a/smoldyn-2.72-mac/examples/S99_more/neuron/neuron.xls b/smoldyn-2.72-mac/examples/S99_more/neuron/neuron.xls new file mode 100644 index 000000000..2595b4cde Binary files /dev/null and b/smoldyn-2.72-mac/examples/S99_more/neuron/neuron.xls differ diff --git a/smoldyn-2.72-mac/examples/S99_more/neuron/neuroninside.txt b/smoldyn-2.72-mac/examples/S99_more/neuron/neuroninside.txt new file mode 100644 index 000000000..e52bdfa04 --- /dev/null +++ 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b/smoldyn-2.72-mac/examples/S99_more/repair-reaction.txt new file mode 100644 index 000000000..375d48276 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/repair-reaction.txt @@ -0,0 +1,90 @@ +# Measure effect of distance between loci on translocations. 1st order repair kinetics +# Units are microns and seconds + + +graphics opengl + +dim 3 + +define site1 0.5 0.5 0.5 +define site2 0.5 0.75 0.5 + +species Brk1 Brk2 Ligated1 Ligated2 Translocated + + +#define how the "molecules" move + +difc Brk1 0.00002 +difc Brk2 0.00002 +difc Ligated1 0 +difc Ligated2 0 +difc Translocated 0 + + +#define how the "molecules" look in the graphics + +color Brk1 blue +display_size Brk1 10 + +color Ligated1 darkblue +display_size Ligated1 10 + +color Brk2 red +display_size Brk2 10 + +color Ligated2 darkred +display_size Ligated2 10 + +color Translocated green +display_size Translocated 10 + + +#define the time parameters + +time_start 0 +time_stop 24000 +time_step 0.001 + + +#define the simulation volume +boundaries 0 -5 5 +boundaries 1 -5 5 +boundaries 2 -5 5 + + +#create the nucleus +start_surface nucleus +action both all reflect +color both 0.3 0.3 0.3 +polygon both edge +max_panels sphere 1 +panel sphere 0 0 0 2.5 20 20 +end_surface + + +#tells the simulation to wait until I press the spacebar before it starts +cmd b pause + + +# set the number and position of molecules +#"number" "name" "coordinates x y z" + +mol 1 Brk1 site1 +mol 1 Brk2 site2 + + +#define the reactions +#reaction "name" "reactants" -> "products" "rate" + +reaction rep1 Brk1 -> Ligated1 .001 +reaction rep2 Brk2 -> Ligated2 .001 +reaction trans Brk1 + Brk2 -> Translocated 0.00002 + +cmd n 2400000 pause +cmd n 2400000 killmol all +cmd n 2400000 set mol 1 Brk1 site1 +cmd n 2400000 set mol 1 Brk2 site2 + +end_file + + diff --git a/smoldyn-2.72-mac/examples/S99_more/typas.txt b/smoldyn-2.72-mac/examples/S99_more/typas.txt new file mode 100644 index 000000000..b4e7400e7 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S99_more/typas.txt @@ -0,0 +1,58 @@ +# E-coli BamA simulation file + +graphics opengl_good +dim 3 +species BamA RcsF IgaA OmpA [OmpA] BamA-RcsF OmpA-RcsF IgaA-RcsF BamA-RcsF-[OmpA] + + +time_start 0 +time_stop 500 +time_step 0.1 + +color BamA maroon +color RcsF red +color IgaA olive +color OmpA sky +color [OmpA] violet +color BamA-rcsF rose +color OmpA-RcsF yellow +color IgaA-RcsF aqua +color BamA-RcsF-[OmpA] grey + +display_size BamA 1 +display_size RcsF 1 +display_size IgaA 1 +display_size OmpA 1 +display_size [OmpA] 1 +display_size BamA-RcsF 1 +display_size OmpA-RcsF 1 +display_size IgaA-RcsF 1 +display_size BamA-RcsF-[OmpA]1 + +boundaries 0 0 500 r +boundaries 1 0 100 r +boundaries 2 0 100 r + +mol 3900 BamA u u u +mol 3100 RcsF u u 9 +mol 200 IgaA 0 u u +mol 210000 [OmpA] u u u + +difc BamA 100 +difc RcsF 10 +difc [OmpA] 10 + +reaction BamA + RcsF -> BamA-RcsF 3e-2 +reaction BamA-RcsF + OmpA -> BamA + OmpA-RcsF 5e2 +reaction BamA + [OmpA] -> OmpA 4e-8 +reaction BamA + RcsF + [OmpA] -> BamA-RcsF-[OmpA] 4e-2 +reaction BamA-RcsF-[OmpA] -> BamA + OmpA-RcsF 6e-2 +reaction RcsF + IgaA -> IgaA-RcsF 8e-2 +reaction X -> BamA 1e0 +reaction X -> RcsF 1e0 +reaction X -> IgaA 10e-1 +reaction X -> [OmpA] 1e3 + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S9_compartments/compart.txt b/smoldyn-2.72-mac/examples/S9_compartments/compart.txt new file mode 100644 index 000000000..9c1e0f722 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S9_compartments/compart.txt @@ -0,0 +1,60 @@ +# Demonstration of compartments +# This file shows a compartment with several interior-defining points + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 +frame_thickness 0 + +species red green +random_seed 0 + +difc red 3 +difc green 0 + +color red red +color green green +display_size red 3 +display_size green 5 + +time_start 0 +time_stop 100 +time_step 0.01 + +start_surface walls +action both all r +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +action both all reflect +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 1 +panel sphere 50 50 20 30 +panel sphere 50 50 30 30 +end_surface + +start_compartment middle +surface surf +point 50 75 +point 50 25 +point 75 50 +point 25 50 +end_compartment + +compartment_mol 500 red middle + +mol 1 green 50 75 +mol 1 green 50 25 +mol 1 green 75 50 +mol 1 green 25 50 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S9_compartments/compartlogic.txt b/smoldyn-2.72-mac/examples/S9_compartments/compartlogic.txt new file mode 100644 index 000000000..daa02fd8a --- /dev/null +++ b/smoldyn-2.72-mac/examples/S9_compartments/compartlogic.txt @@ -0,0 +1,80 @@ +# Demonstration of compartments +# This file shows a compartment comprised with logic + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 +frame_thickness 0 + +species red green blue +boxsize 20 + +difc all 3 + +color red red +color green green +color blue blue +display_size all 3 + +time_start 0 +time_stop 100 +time_step 0.01 + +start_surface walls +action both all r +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface left +action both all reflect +color both 0.6 0.6 0.6 +thickness 1 +panel sphere 40 50 30 30 +end_surface + +start_surface right +action both all reflect +color both black +thickness 1 +panel sphere 60 50 30 30 +end_surface + + +start_compartment left +surface left +point 30 50 +end_compartment + +start_compartment right +surface right +point 70 50 +end_compartment + +start_compartment intersection +compartment equal left +compartment and right +end_compartment + +start_compartment either +compartment equal left +compartment xor right +end_compartment + +start_compartment outside +compartment equalnot left +compartment andnot right +end_compartment + +compartment_mol 500 red intersection +compartment_mol 500 green either +compartment_mol 500 blue outside + + +end_file + diff --git a/smoldyn-2.72-mac/examples/S9_compartments/compartrxn.txt b/smoldyn-2.72-mac/examples/S9_compartments/compartrxn.txt new file mode 100644 index 000000000..b9d5920d1 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S9_compartments/compartrxn.txt @@ -0,0 +1,73 @@ +# Demonstration of compartments + +ifdefine SUFFIX + define OUTFILE output_SUFFIX/FILEROOT_SUFFIX_out.txt + output_files OUTFILE + cmd a listmols OUTFILE +endif +random_seed 1 + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 +frame_thickness 0 + +species red green blue + +difc red 3 +difc green 0 +difc blue 3 + +color red red +color green green +color blue blue +display_size red 3 +display_size green 5 +display_size blue 3 + +time_start 0 +time_stop 10 +time_step 0.01 + +start_surface walls +action both all r +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface surf +action both red reflect +action both blue transmit +color front 1 0.7 0 +color back 0.6 0 0.6 +thickness 1 +panel sphere 50 50 20 30 +panel sphere 50 50 30 30 +end_surface + +start_compartment middle +surface surf +point 50 75 +point 50 25 +point 75 50 +point 25 50 +end_compartment + +reaction compartment=middle r0 0 -> red 0.01 +reaction compartment=middle r1 blue -> 0 0.5 +reaction compartment=middle r2 blue + blue -> green 1 +reaction r3 red -> 0 0.1 + +mol 500 blue u u + +append_files stdout +cmd N 10 ifincmpt blue(solution) = 12 middle echo stdout "12 blue molecules in middle\n" +#cmd N 10 ifincmpt blue(solution) = 12 middle pause + +end_file + diff --git a/smoldyn-2.72-mac/examples/S9_compartments/diffusecmpt.txt b/smoldyn-2.72-mac/examples/S9_compartments/diffusecmpt.txt new file mode 100644 index 000000000..f96212453 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S9_compartments/diffusecmpt.txt @@ -0,0 +1,112 @@ +# Test of compartment translation + +graphics opengl +#tiff_name diffusecmptimages/image +#tiff_iter 10 +#tiff_max 400 + +#random_seed 4 + +dim 2 +boundaries x 0 100 +boundaries y 0 100 +frame_thickness 0 + +species red green blue purple pink1 pink2 +#random_seed 1 + +difc red 3 +difc green 1 +difc blue(all) 1 +difc purple(all) 1 +#difc pink*(up) 0.1 + +color red darkred +color green green +color blue(all) blue +color purple(all) purple +color pink*(all) pink +display_size all(all) 4 + +time_start 0 +time_stop 1000 +time_step 0.01 + + +start_surface outersurf +action both all reflect +color both black +thickness 1 +panel sphere 50 50 50 30 outer +end_surface + +start_surface innersurf1 +action both all reflect +color both grey +thickness 1 +panel sphere 50 50 10 30 sphere1 +end_surface + +start_surface innersurf2 +action both all reflect +color both grey +thickness 1 +panel sphere 50 20 10 30 sphere2 +end_surface + +start_surface stickysurf +action both all reflect +color both darkgreen +thickness 1 +panel sphere 80 50 10 30 sticky +end_surface + + + +start_compartment inside1 +surface innersurf1 +point 50 50 +end_compartment + +start_compartment inside2 +surface innersurf2 +point 50 20 +end_compartment + +start_compartment sticky +surface stickysurf +point 80 50 +end_compartment + +start_compartment outside +surface outersurf +point 50 50 +compartment andnot inside1 +compartment andnot inside2 +compartment andnot sticky +end_compartment + + +reaction stick blue(up) + purple(up) -> pink1(up) + pink2(up) +binding_radius stick 1 +reaction_intersurface stick r1 r2 +product_placement stick irrev # ?? this should not be required + +reaction unstick pink1 + pink2 -> blue + purple 10 +confspread_radius unstick 1 + + +compartment_mol 100 red outside +compartment_mol 20 green inside1 +compartment_mol 20 green inside2 +surface_mol 20 blue(up) innersurf1 all all +surface_mol 20 blue(up) innersurf2 all all +surface_mol 20 purple(up) stickysurf all all + +cmd E if molcountonsurf(pink1(up),innersurf1) = 0 diffusecmpt inside1 15 0.2 0.2 outside 11 20 +cmd E if molcountonsurf(pink1(up),innersurf2) = 0 diffusecmpt inside2 15 0.2 0.2 outside 11 20 +#cmd E diffusecmpt inside1 15 0.2 0.2 outside 11 20 +#cmd E diffusecmpt inside2 15 0.2 0.2 outside 11 20 + +end_file + diff --git a/smoldyn-2.72-mac/examples/S9_compartments/translatecmpt.txt b/smoldyn-2.72-mac/examples/S9_compartments/translatecmpt.txt new file mode 100644 index 000000000..39199f632 --- /dev/null +++ b/smoldyn-2.72-mac/examples/S9_compartments/translatecmpt.txt @@ -0,0 +1,70 @@ +# Test of compartment translation + +graphics opengl + +dim 2 +boundaries x 0 100 +boundaries y 0 100 +frame_thickness 0 + +species red green blue +random_seed 1 + +difc red 3 +difc green 1 +difc blue(all) 1 + +color red red +color green green +color blue(all) blue +display_size all(all) 4 + +time_start 0 +time_stop 1000 +time_step 0.01 + +start_surface walls +action both all r +color both 0 0 0 +panel rect +x 0 0 100 +panel rect -x 100 0 100 +panel rect +y 0 0 100 +panel rect -y 0 100 100 +end_surface + +start_surface outersurf +action both all reflect +color both black +thickness 1 +panel sphere 50 50 50 30 +end_surface + +start_surface innersurf +action both all reflect +color both grey +thickness 1 +#panel sphere 50 50 20 30 +panel triangle 30 30 30 70 +panel triangle 30 70 70 50 +panel triangle 70 50 30 30 +end_surface + +start_compartment inside +surface innersurf +point 50 50 +end_compartment + +start_compartment outside +surface outersurf +point 50 50 +compartment andnot inside +end_compartment + +compartment_mol 100 red outside +compartment_mol 50 green inside +surface_mol 20 blue(up) innersurf all all + +cmd E translatecmpt inside 15 0.01 0 + +end_file + diff --git a/smoldyn-2.72-mac/examples/template.txt b/smoldyn-2.72-mac/examples/template.txt new file mode 100644 index 000000000..b5bae0565 --- /dev/null +++ b/smoldyn-2.72-mac/examples/template.txt @@ -0,0 +1,78 @@ +# Smoldyn configuration file template. +# List basic file information here, including your name, the development date, +# what this file does, the model name if you want one, the file version, distribution +# terms, etc. Also, importantly, list the units used in this file, e.g. microns and +# milliseconds. This template file is here to be edited. There is no need to maintain +# any of the current text, or to keep any references to Steve Andrews, or the history +# of this file. + +# Enzymatic reactions on a surface, by Steve Andrews, October 2009. +# This model is in the public domain. Units are microns and seconds. +# The model was published in Andrews (2012) Methods for Molecular Biology, 804:519. +# It executes a Michaelis-Menten reaction within and on the surface of a 2D circle. + + +# Model parameters +define K_FWD 0.001 # substrate-enzyme association reaction rate +define K_BACK 1 # complex dissociation reaction rate +define K_PROD 1 # complex reaction rate to product +define TEXTOUTPUT # uncomment this line for text output + +# Graphical output +graphics opengl_good # level of graphics quality (or none) +frame_thickness 0 # turns off display of the system boundaries + +# System space and time definitions +dim 2 # 2D system +boundaries x -1 1 # outermost system boundaries on x axis +boundaries y -1 1 # outermost system boundaries on y axis +time_start 0 # simulation starting time +time_stop 10 # simulation stopping time +time_step 0.01 # simulation time step + +# Molecular species and their properties +species S E ES P # species. S=substrate, E=enzyme, ES=complex, P=product +difc S 3 # diffusion coefficients +difc P 3 +color S(all) green # colors for graphical output +color E(all) darkred +color ES(all) orange +color P(all) darkblue +display_size all(all) 0.02 # display sizes for graphical output +display_size E(all) 0.03 +display_size ES(all) 0.03 + +# Surfaces in the system and their properties +start_surface membrane # start definition of surface + action all both reflect # all molecules reflect at both surface faces + color both black # surface color for graphical output + thickness 1 # surface display thickness for graphics + panel sphere 0 0 1 50 # definition of the surface panel +end_surface + +# Compartment definitions +start_compartment inside # the area within the circle is a compartment + surface membrane # a surface that defines the compartmet bounds + point 0 0 # a point that is within the compartment +end_compartment + +# Chemical reactions +reaction fwd E(front) + S(bsoln) -> ES(front) K_FWD # association reaction +reaction back ES(front) -> E(front) + S(bsoln) K_BACK # dissociation reaction +product_placement back pgemmax 0.2 # for reversible reactions +reaction prod ES(front) -> E(front) + P(bsoln) K_PROD # product formation reaction + +# Place molecules for initial condition +compartment_mol 500 S inside # puts 500 S molecules in the compartment +surface_mol 100 E(front) membrane all all # puts 100 E molecules on surface + +# Output and other run-time commands +text_display time S E(front) ES(front) P # displays species counts to graphics +ifdefine TEXTOUTPUT # only run this if needed + output_files templateout.txt # file names for text output + cmd B molcountheader templateout.txt # text output run at beginning + cmd N 10 molcount templateout.txt # text output run every 10 time steps +endif + +end_file # end of this file + diff --git a/smoldyn-2.72-mac/examples/templatebug.txt b/smoldyn-2.72-mac/examples/templatebug.txt new file mode 100644 index 000000000..a0d5ce7dc --- /dev/null +++ b/smoldyn-2.72-mac/examples/templatebug.txt @@ -0,0 +1,78 @@ +# Smoldyn configuration file template. +# List basic file information here, including your name, the development date, +# what this file does, the model name if you want one, the file version, distribution +# terms, etc. Also, importantly, list the units used in this file, e.g. microns and +# milliseconds. This template file is here to be edited. There is no need to maintain +# any of the current text, or to keep any references to Steve Andrews, or the history +# of this file. + +# Enzymatic reactions on a surface, by Steve Andrews, October 2009. +# This model is in the public domain. Units are microns and seconds. +# The model was published in Andrews (2012) Methods for Molecular Biology, 804:519. +# It executes a Michaelis-Menten reaction within and on the surface of a 2D circle. + + +# Model parameters +define K_FWD 0.001 # substrate-enzyme association reaction rate +define K_BACK 1 # complex dissociation reaction rate +define K_PROD 1 # complex reaction rate to product +define TEXTOUTPUT # uncomment this line for text output + +# Graphical output +graphics opengl_good # level of graphics quality (or none) +frame_thickness 0 # turns off display of the system boundaries + +# System space and time definitions +dim 2 # 2D system +boundaries x -1 1 # outermost system boundaries on x axis +boundaries y -1 1 # outermost system boundaries on y axis +time_start 0 5 # simulation starting time +time_stop 10 # simulation stopping time +time_step 0.01 # simulation time step + +# Molecular species and their properties +species S E ES P # species. S=substrate, E=enzyme, ES=complex, P=product +difc S 3 # diffusion coefficients +difc P 3 +color S(all) green # colors for graphical output +color E(all) darkred +color ES(all) orange +color P(all) darkblue +display_size all(all) 0.02 # display sizes for graphical output +display_size E(all) 0.03 +display_size ES(all) 0.03 + +# Surfaces in the system and their properties +start_surface membrane # start definition of surface + action all both reflect # all molecules reflect at both surface faces + color both black # surface color for graphical output + thickness 1 # surface display thickness for graphics + panel sphere 0 0 1 50 # definition of the surface panel +end_surface + +# Compartment definitions +start_compartment inside # the area within the circle is a compartment + surface membrane # a surface that defines the compartmet bounds + point 0 0 # a point that is within the compartment +end_compartment + +# Chemical reactions +reaction fwd E(front) + S(bsoln) -> ES(front) K_FWD # association reaction +reaction back ES(front) -> E(front) + S(bsoln) K_BACK # dissociation reaction +product_placement back pgemmax 0.2 # for reversible reactions +reaction prod ES(front) -> E(front) + P(bsoln) K_PROD # product formation reaction + +# Place molecules for initial condition +compartment_mol 500 S inside # puts 500 S molecules in the compartment +surface_mol 100 E(front) membrane all all # puts 100 E molecules on surface + +# Output and other run-time commands +text_display time S E(front) ES(front) P # displays species counts to graphics +ifdefine TEXTOUTPUT # only run this if needed + output_files templateout.txt # file names for text output + cmd B molcountheader templateout.txt # text output run at beginning + cmd N 10 molcount templateout.txt # text output run every 10 time steps +endif + +end_file # end of this file + diff --git a/smoldyn-2.72-mac/include/libsmoldyn.h b/smoldyn-2.72-mac/include/libsmoldyn.h new file mode 100644 index 000000000..4de27fb54 --- /dev/null +++ b/smoldyn-2.72-mac/include/libsmoldyn.h @@ -0,0 +1,186 @@ +/* Steven Andrews, started 10/22/2001. + This is an application programming interface for the Smoldyn program. + See documentation called SmoldynManual.pdf and SmoldynCodeDoc.pdf, and the Smoldyn + website, which is at www.smoldyn.org. + Copyright 2003-2016 by Steven Andrews. This work is distributed under the terms + of the Gnu Lesser General Public License (LGPL). */ + +#ifndef __libsmoldyn_h__ +#define __libsmoldyn_h__ + +#include "smoldyn.h" + +enum ErrorCode { + ECok=0, + ECnotify=-1, + ECwarning=-2, + ECnonexist=-3, + ECall=-4, + ECmissing=-5, + ECbounds=-6, + ECsyntax=-7, + ECerror=-8, + ECmemory=-9, + ECbug=-10, + ECsame=-11, + ECwildcard=-12}; + +#ifdef __cplusplus +extern "C" { +#endif + +/******************************* Miscellaneous ********************************/ + +double smolGetVersion(void); + +/*********************************** Errors ***********************************/ + +void smolSetLogging(const char *logfile,void (*logFunction)(simptr,int,const char*,...)); +void smolSetThrowing(int corethreshold,int libthreshold); +void smolSetError(const char *errorfunction,enum ErrorCode errorcode,const char *errorstring,const char *flags); +void smolSetErrorNT(const char *errorfunction,enum ErrorCode errorcode,const char *errorstring); +enum ErrorCode smolGetError(char *errorfunction,char *errorstring,int clearerror); +void smolClearError(void); +void smolSetDebugMode(int debugmode); +char* smolErrorCodeToString(enum ErrorCode erc,char *string); + +/******************************** Sim structure *******************************/ + +simptr smolNewSim(int dim,double *lowbounds,double *highbounds); +enum ErrorCode smolUpdateSim(simptr sim); +enum ErrorCode smolRunTimeStep(simptr sim); +enum ErrorCode smolRunSim(simptr sim); +enum ErrorCode smolRunSimUntil(simptr sim,double breaktime); +enum ErrorCode smolFreeSim(simptr sim); +enum ErrorCode smolDisplaySim(simptr sim); + +/************************** Read configuration file ***************************/ + +simptr smolPrepareSimFromFile(const char *filepath,const char *filename,const char *flags); +enum ErrorCode smolLoadSimFromFile(const char *filepath,const char *filename,simptr *simpointer,const char *flags); +enum ErrorCode smolReadConfigString(simptr sim,const char *statement,char *parameters); + +/***************************** Simulation settings ****************************/ + +enum ErrorCode smolSetSimFlags(simptr sim,const char *flags); +enum ErrorCode smolSetSimTimes(simptr sim,double timestart,double timestop,double timestep); +enum ErrorCode smolSetTimeStart(simptr sim,double timestart); +enum ErrorCode smolSetTimeStop(simptr sim,double timestop); +enum ErrorCode smolSetTimeNow(simptr sim,double timenow); +enum ErrorCode smolSetTimeStep(simptr sim,double timestep); +enum ErrorCode smolSetRandomSeed(simptr sim,long int seed); +enum ErrorCode smolSetPartitions(simptr sim,const char *method,double value); + +/********************************** Graphics **********************************/ + +enum ErrorCode smolSetGraphicsParams(simptr sim,const char *method,int timesteps,int delay); +enum ErrorCode smolSetTiffParams(simptr sim,int timesteps,const char *tiffname,int lowcount,int highcount); +enum ErrorCode smolSetLightParams(simptr sim,int lightindex,double *ambient,double *diffuse,double *specular,double *position); +enum ErrorCode smolSetBackgroundStyle(simptr sim,double *color); +enum ErrorCode smolSetFrameStyle(simptr sim,double thickness,double *color); +enum ErrorCode smolSetGridStyle(simptr sim,double thickness,double *color); +enum ErrorCode smolSetTextStyle(simptr sim,double *color); +enum ErrorCode smolAddTextDisplay(simptr sim,char *item); + +/***************************** Runtime commands *******************************/ + +enum ErrorCode smolSetOutputPath(simptr sim,const char *path); +enum ErrorCode smolAddOutputFile(simptr sim,char *filename,int suffix,int append); +enum ErrorCode smolAddOutputData(simptr sim,char *dataname); +enum ErrorCode smolOpenOutputFiles(simptr sim, int overwrite); +//?? needs function for setting output precision +enum ErrorCode smolAddCommand(simptr sim,char type,double on,double off,double step,double multiplier,const char *commandstring); +enum ErrorCode smolAddCommandFromString(simptr sim,char *string); +enum ErrorCode smolGetOutputData(simptr sim,char *dataname,int *nrow,int *ncol,double **array,int erase); +enum ErrorCode smolRunCommand(simptr sim,const char *commandstring); + +/********************************* Molecules **********************************/ + +enum ErrorCode smolAddSpecies(simptr sim,const char *species,const char *mollist); +int smolGetSpeciesIndex(simptr sim,const char *species); +int smolGetSpeciesIndexNT(simptr sim,const char *species); +void smolGetSpeciesName(simptr sim,int speciesindex,char *species); +enum ErrorCode smolSetSpeciesMobility(simptr sim,const char *species,enum MolecState state,double difc,double *drift,double *difmatrix); +enum ErrorCode smolSetMoleculeColor(simptr sim, const char *species, enum MolecState state, double *color); +enum ErrorCode smolSetMoleculeSize(simptr sim, const char *species, enum MolecState state, double size); + +//?? needs function smolSetSpeciesSurfaceDrift +enum ErrorCode smolAddMolList(simptr sim,const char *mollist); +int smolGetMolListIndex(simptr sim,const char *mollist); +int smolGetMolListIndexNT(simptr sim,const char *mollist); +char* smolGetMolListName(simptr sim,int mollistindex,char *mollist); +enum ErrorCode smolSetMolList(simptr sim,const char *species,enum MolecState state,const char *mollist); +enum ErrorCode smolSetMaxMolecules(simptr sim,int maxmolecules); +enum ErrorCode smolAddSolutionMolecules(simptr sim,const char *species,int number,double *lowposition,double *highposition); +enum ErrorCode smolAddCompartmentMolecules(simptr sim,const char *species,int number,const char *compartment); +enum ErrorCode smolAddSurfaceMolecules(simptr sim,const char *species,enum MolecState state,int number,const char *surface,enum PanelShape panelshape,const char *panel,double *position); +int smolGetMoleculeCount(simptr sim,const char *species,enum MolecState state); +enum ErrorCode smolSetMoleculeStyle(simptr sim,const char *species,enum MolecState state,double size,double *color); + +/********************************** Surfaces **********************************/ + +enum ErrorCode smolSetBoundaryType(simptr sim,int dimension,int highside,char type); +enum ErrorCode smolAddSurface(simptr sim,const char *surface); +int smolGetSurfaceIndex(simptr sim,const char *surface); +int smolGetSurfaceIndexNT(simptr sim,const char *surface); +char* smolGetSurfaceName(simptr sim,int surfaceindex,char *surface); +enum ErrorCode smolSetReactionIntersurface(simptr sim, const char *reaction, int *rulelist); +enum ErrorCode smolSetSurfaceAction(simptr sim,const char *surface,enum PanelFace face,const char *species,enum MolecState state,enum SrfAction action,const char *newspecies); +enum ErrorCode smolSetSurfaceRate(simptr sim,const char *surface,const char *species,enum MolecState state,enum MolecState state1,enum MolecState state2,double rate,const char *newspecies,int isinternal); +enum ErrorCode smolAddPanel(simptr sim,const char *surface,enum PanelShape panelshape,const char *panel,const char *axisstring,double *params); +int smolGetPanelIndex(simptr sim,const char *surface,enum PanelShape *panelshapeptr,const char *panel); +int smolGetPanelIndexNT(simptr sim,const char *surface,enum PanelShape *panelshapeptr,const char *panel); +char* smolGetPanelName(simptr sim,const char *surface,enum PanelShape panelshape,int panelindex,char *panel); +enum ErrorCode smolSetPanelJump(simptr sim,const char *surface,const char *panel1,enum PanelFace face1,const char *panel2,enum PanelFace face2,int isbidirectional); +enum ErrorCode smolAddSurfaceUnboundedEmitter(simptr sim,const char *surface,enum PanelFace face,const char *species,double emitamount,double *emitposition); +enum ErrorCode smolSetSurfaceSimParams(simptr sim,const char *parameter,double value); +enum ErrorCode smolAddPanelNeighbor(simptr sim,const char *surface1,const char *panel1,const char *surface2,const char *panel2,int reciprocal); +enum ErrorCode smolSetSurfaceStyle(simptr sim,const char *surface,enum PanelFace face,enum DrawMode mode,double thickness,double *color,int stipplefactor,int stipplepattern,double shininess); + +/********************************* Compartments *******************************/ + +enum ErrorCode smolAddCompartment(simptr sim,const char *compartment); +int smolGetCompartmentIndex(simptr sim,const char *compartment); +int smolGetCompartmentIndexNT(simptr sim,const char *compartment); +char* smolGetCompartmentName(simptr sim,int compartmentindex,char *compartment); +enum ErrorCode smolAddCompartmentSurface(simptr sim,const char *compartment,const char *surface); +enum ErrorCode smolAddCompartmentPoint(simptr sim,const char *compartment,double *point); +enum ErrorCode smolAddCompartmentLogic(simptr sim,const char *compartment,enum CmptLogic logic,const char *compartment2); + +/********************************* Reactions **********************************/ + +enum ErrorCode smolAddReaction(simptr sim,const char *reaction,const char *reactant1,enum MolecState rstate1,const char *reactant2,enum MolecState rstate2,int nproduct,const char **productspecies,enum MolecState *productstates,double rate); +int smolGetReactionIndex(simptr sim,int *orderptr,const char *reaction); +int smolGetReactionIndexNT(simptr sim,int *orderptr,const char *reaction); +char* smolGetReactionName(simptr sim,int order,int reactionindex,char *reaction); +enum ErrorCode smolSetReactionRate(simptr sim,const char *reaction,double rate,int type); +enum ErrorCode smolSetReactionRegion(simptr sim,const char *reaction,const char *compartment,const char *surface); +enum ErrorCode smolSetReactionProducts(simptr sim,const char *reaction,enum RevParam method,double parameter,const char *product,double *position); + +/************************************ Ports ***********************************/ + +enum ErrorCode smolAddPort(simptr sim,const char *port,const char *surface,enum PanelFace face); +int smolGetPortIndex(simptr sim,const char *port); +int smolGetPortIndexNT(simptr sim,const char *port); +char* smolGetPortName(simptr sim,int portindex,char *port); +enum ErrorCode smolAddPortMolecules(simptr sim,const char *port,int nmolec,const char *species,double **positions); +int smolGetPortMolecules(simptr sim,const char *port,const char *species,enum MolecState state,int remove); + +/************************************ Lattices ***********************************/ + +enum ErrorCode smolAddLattice(simptr sim,const char *lattice,const double *min,const double *max,const double *dx,const char *btype); +enum ErrorCode smolAddLatticePort(simptr sim,const char *lattice,const char *port); +enum ErrorCode smolAddLatticeSpecies(simptr sim,const char *lattice,const char *species); +int smolGetLatticeIndex(simptr sim,const char *lattice); +int smolGetLatticeIndexNT(simptr sim,const char *lattice); +char* smolGetLatticeName(simptr sim,int latticeindex,char *lattice); +enum ErrorCode smolAddLatticeMolecules(simptr sim,const char *lattice, const char *species,int number,double *lowposition,double *highposition); +enum ErrorCode smolAddLatticeReaction(simptr sim,const char *lattice,const char *reaction, const int move); + + +#ifdef __cplusplus +} +#endif + + +#endif diff --git a/smoldyn-2.72-mac/include/smoldyn.h b/smoldyn-2.72-mac/include/smoldyn.h new file mode 100644 index 000000000..2f2a38b53 --- /dev/null +++ b/smoldyn-2.72-mac/include/smoldyn.h @@ -0,0 +1,1189 @@ +/* Steven Andrews, started 10/22/2001. + This is the header for data structures for the Smoldyn program. + See documentation called SmoldynManual.pdf and SmoldynCodeDoc.pdf, and the Smoldyn + website, which is at www.smoldyn.org. + Copyright 2003-2016 by Steven Andrews. This work is distributed under the terms + of the Gnu Lesser General Public License (LGPL). */ + +#ifndef __smoldyn_h__ +#define __smoldyn_h__ + +#ifdef __cplusplus + +#ifdef ENABLE_PYTHON_CALLBACK +#define MAX_PY_CALLBACK 10 +#include "../python/CallbackFunc.h" +#endif + +#endif // ----- not __CPLUSPLUS ----- + +// +// A macro to mark a variable unused. Supresses compiler warnings. +// +#define UNUSED(x) (void)(x) + +#include +#include +#include +#include + +#include "smoldynconfigure.h" // generated by CMake from smoldynconfigure.h.in + +#ifdef WINDOWS_BUILD +#define LLUFORMAT "%I64u" // MinGW doesn't use standard printf formatting +#else +#define LLUFORMAT "%llu" +#endif + +#ifdef OPTION_VTK +#include "../source/NextSubVolume/vtkwrapper.h" +#endif + +#ifdef __cplusplus + +#ifdef OPTION_VCELL +#include +typedef struct VolumeSamples* VolumeSamplesPtr; +class AbstractMesh; +class ValueProvider; +class ValueProviderFactory; +using std::string; +#endif + +#endif // ----- not __cplusplus ----- + +/****************************************************************************/ +/********************************** General *********************************/ +/****************************************************************************/ + +#define DIMMAX 3 // maximum system dimensionality +#define VERYCLOSE 1.0e-12 // distance that's safe from round-off error +#define VERYLARGE 1.0e+20 // distance that's large but safe from overflow error + +enum StructCond +{ + SCinit, + SClists, + SCparams, + SCok +}; + +/****************************************************************************/ +/*************** Data structures for included libraries *********************/ +/****************************************************************************/ + +/*** string2.h ***/ + +#ifndef __string2_h +#define __string2_h + +#define STRCHAR 256 +#define STRCHARLONG 4096 + +#endif + +/*** queue.h ***/ + +#ifndef __queue_h +#define __queue_h + +#include +#if !defined(LLONG_MAX) || defined(WIN32) +typedef long int Q_LONGLONG; +#define Q_LLONG_MAX LONG_MAX +#define Q_LLI "%li" +#else +typedef long long int Q_LONGLONG; +#define Q_LLONG_MAX LLONG_MAX +#define Q_LLI "%lli" +#endif + +enum Q_types +{ + Qusort, + Qvoid, + Qint, + Qdouble, + Qlong +}; + +typedef struct qstruct +{ + enum Q_types type; + void** kv; + int* ki; + double* kd; + Q_LONGLONG* kl; + int (*keycmp)(void*, void*); + void** x; + int n; + int f; + int b; +} * queue; + +#endif + +/*** List.h ***/ + +#ifndef __list_h +#define __list_h + +typedef struct liststructli +{ + int max; + int n; + long int* xs; +} * listptrli; + +typedef struct liststructv +{ + int max; + int n; + void** xs; +} * listptrv; + +#endif + +/*** SimCommand.h ***/ + +#ifndef __SimCommand_h__ +#define __SimCommand_h__ + +enum CMDcode +{ + CMDok, + CMDwarn, + CMDpause, + CMDstop, + CMDabort, + CMDnone, + CMDcontrol, + CMDobserve, + CMDmanipulate, + CMDctrlORobs, + CMDall +}; + +typedef struct cmdstruct +{ + struct cmdsuperstruct* cmds; // owning command superstructure + double on; // first command run time + double off; // last command run time + double dt; // time interval between commands + double xt; // multiplicative time interval + Q_LONGLONG oni; // first command run iteration + Q_LONGLONG offi; // last command run iteration + Q_LONGLONG dti; // iterations between commands + Q_LONGLONG invoke; // number of times command has run + char* str; // command string + char* erstr; // storage space for error string + int i1, i2, i3; // integers for generic use + double f1, f2, f3; // doubles for generic use + void *v1, *v2, *v3; // pointers for generic use + void (*freefn)(struct cmdstruct*); // free command memory +} * cmdptr; + +typedef struct cmdsuperstruct +{ + queue cmd; // queue of normal run-time commands + queue cmdi; // queue of integer time commands + enum CMDcode (*cmdfn)(void*, cmdptr, char*); // function that runs commands + void* cmdfnarg; // function argument (e.g. sim) + int iter; // number of times integer commands have run + int maxfile; // number of files allocated + int nfile; // number of output files + char root[STRCHARLONG]; // file path + char froot[STRCHARLONG]; // more file path, used after root + char** fname; // file name [fid] + int* fsuffix; // file suffix [fid] + int* fappend; // 0 for overwrite, 1 for append [fid] + FILE** fptr; // file pointers [fid] + double flag; // global command structure flag + int precision; // precision for output commands + char outformat; // output format, 's' or 'c' +} * cmdssptr; + +#endif + +/*** nsvc.h ***/ + +#ifndef NSVC_H_ +#define NSVC_H_ + +#ifdef NSVC_CPP +#include "Kairos.h" +#include +using Kairos::NextSubvolumeMethod; + +#if defined(HAVE_VTK) +#include +#else +typedef struct vtkUnstructuredGrid vtkUnstructuredGrid; +#endif +#else +typedef struct vtkUnstructuredGrid vtkUnstructuredGrid; +typedef struct NextSubvolumeMethod NextSubvolumeMethod; +#endif + +#endif + +/********************************* Molecules ********************************/ + +#define MSMAX 5 +#define MSMAX1 6 +enum MolecState +{ + MSsoln, + MSfront, + MSback, + MSup, + MSdown, + MSbsoln, + MSall, + MSnone, + MSsome +}; +enum MolListType +{ + MLTsystem, + MLTport, + MLTnone +}; +#define PDMAX 6 +enum PatternData +{ + PDalloc, + PDnresults, + PDnspecies, + PDmatch, + PDsubst, + PDrule +}; + +typedef struct moleculestruct +{ + unsigned long long serno; // serial number + int list; // destination list number (ll) + double* pos; // dim dimensional vector for position [d] + double* posx; // dim dimensional vector for old position [d] + double* via; // location of last surface interaction [d] + double* posoffset; // position offset arising from jumps [d] + int ident; // species of molecule; 0 is empty (i) + enum MolecState mstate; // physical state of molecule (ms) + struct boxstruct* box; // pointer to box which molecule is in + struct panelstruct* pnl; // panel that molecule is bound to if any + struct panelstruct* pnlx; // old panel that molecule was bound to if any +} * moleculeptr; + +typedef struct molsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int maxspecies; // maximum number of species + int nspecies; // number of species, including empty mols. + char** spname; // names of molecular species [i] + int maxpattern; // maximum number of patterns + int npattern; // actual number of patterns + char** patlist; // list of patterns [pat] + int** patindex; // species indices for patterns [pat][j] + char** patrname; // pattern reaction name if any [pat] + double** difc; // diffusion constants [i][ms] + double** difstep; // rms diffusion step [i][ms] + double*** difm; // diffusion matrix [i][ms][d] + double*** drift; // drift vector [i][ms][d] + double***** surfdrift; // surface drift [i][ms][s][ps][d] + double** display; // display size of molecule [i][ms] + double*** color; // RGB color vector [i][ms] + int** exist; // flag for if molecule could exist [i][ms] + moleculeptr* dead; // list of dead molecules [m] + int maxdlimit; // maximum allowed size of dead list + int maxd; // size of dead molecule list + int nd; // total number of molecules in dead list + int topd; // index for dead list; above are resurrected + int maxlist; // allocated number of live lists + int nlist; // number of live lists + int** listlookup; // lookup table for live lists [i][ms] + char** listname; // names of molecule lists [ll] + enum MolListType* listtype; // types of molecule lists [ll] + moleculeptr** live; // live molecule lists [ll][m] + int* maxl; // size of molecule lists [ll] + int* nl; // number of molecules in live lists [ll] + int* topl; // live list index; above are reborn [ll] + int* sortl; // live list index; above need sorting [ll] + int* diffuselist; // 1 if any listed molecs diffuse [ll] + unsigned long serno; // serial number for next resurrected molec. + int ngausstbl; // number of elements in gausstbl + double* gausstbl; // random numbers for diffusion + int* expand; // expansion with rule-based modeling [i] + long int touch; // counter for molecule modification +} * molssptr; + +/*********************************** Walls **********************************/ + +typedef struct wallstruct +{ + int wdim; // dimension number of perpendicular to wall + int side; // low side of space (0) or high side (1) + double pos; // position of wall along dim axis + char type; // properties of wall + struct wallstruct* opp; // pointer to opposite wall +} * wallptr; + +/********************************* Reactions ********************************/ + +#define MAXORDER 3 + +// NOTE: +// Increasing MAXPRODUCT value to 256 +// see https://github.com/ssandrews/Smoldyn/issues/18 for details. +#define MAXPRODUCT 256 + +enum RevParam +{ + RPnone, + RPirrev, + RPconfspread, + RPbounce, + RPpgem, + RPpgemmax, + RPpgemmaxw, + RPratio, + RPunbindrad, + RPpgem2, + RPpgemmax2, + RPratio2, + RPoffset, + RPfixed +}; +enum SpeciesRepresentation +{ + SRparticle, + SRlattice, + SRboth, + SRnone, + SRfree +}; + +#ifdef OPTION_VCELL +class ValueProvider; +typedef ValueProvider* valueproviderptr; +#endif + +typedef struct rxnstruct +{ + struct rxnsuperstruct* rxnss; // pointer to superstructure + char* rname; // pointer to name of reaction + int* rctident; // list of reactant identities [rct] + enum MolecState* rctstate; // list of reactant states [rct] + int* permit; // permissions for reactant states [ms] + int nprod; // number of products + int* prdident; // list of product identities [prd] + enum MolecState* prdstate; // list of product states [prd] + enum SpeciesRepresentation* rctrep; // reactant particle/lattice [rct] + enum SpeciesRepresentation* prdrep; // product particle/lattice [prd] + long int* prdserno; // list of product serno rules [prd] + int* prdintersurf; // list of product intersurface rules [prd] + listptrli logserno; // list of serial nums for logging reaction + char* logfile; // filename for logging reaction +#ifdef OPTION_VCELL + valueproviderptr rateValueProvider; // requested reaction rate +#endif + double rate; // requested reaction rate + int multiplicity; // rate multiplier + double bindrad2; // squared binding radius, if appropriate + double prob; // reaction probability + double chi; // diffusion-limited fraction + double tau; // characteristic reaction time + enum RevParam rparamt; // type of parameter in rpar + double rparam; // parameter for reaction of products + double unbindrad; // unbinding radius, if appropriate + double** prdpos; // product position vectors [prd][d] + int disable; // 1 if reaction is disabled + struct compartstruct* cmpt; // compartment reaction occurs in, or NULL + struct surfacestruct* srf; // surface reaction on, or NULL +} * rxnptr; + +typedef struct rxnsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int order; // order of reactions listed: 0, 1, or 2 + int maxspecies; // maximum number of species + int maxlist; // copy of maximum number of molecule lists + int* nrxn; // number of rxns for each reactant set [i] + int** table; // lookup table for reaction numbers [i][j] + int maxrxn; // allocated number of reactions + int totrxn; // total number of reactions listed + char** rname; // names of reactions [r] + rxnptr* rxn; // list of reactions [r] + int* rxnmollist; // live lists that have reactions [ll] +} * rxnssptr; + +/********************************** Rules ***********************************/ + +enum RuleType +{ + RTreaction, + RTdifc, + RTdifm, + RTdrift, + RTsurfdrift, + RTmollist, + RTdispsize, + RTcolor, + RTsurfaction, + RTsurfrate, + RTsurfrateint, + RTnone +}; + +typedef struct rulestruct +{ + struct rulesuperstruct* ruless; // pointer to superstructure + enum RuleType ruletype; // type of rule + char* rulename; // pointer to name of rule + char* rulepattern; // pattern for the rule + int rulenresults; // number of results in index used by rule + int* ruledetailsi; // list of species states and restrictions + double* ruledetailsf; // floating point details + double rulerate; // rate constant + rxnptr rulerxn; // template reaction for reaction rules +} * ruleptr; + +typedef struct rulesuperstruct +{ + struct simstruct* sim; // simulation structure + int maxrule; // allocated size of rule list + int nrule; // actual size of rule list + char** rulename; // list of rule names + ruleptr* rule; // list of rules + int ruleonthefly; // for expanding rules on the fly +} * rulessptr; + +/********************************* Surfaces *********************************/ + +#define PSMAX 6 // maximum number of panel shapes + +enum PanelFace +{ + PFfront, + PFback, + PFnone, + PFboth +}; +enum PanelShape +{ + PSrect, + PStri, + PSsph, + PScyl, + PShemi, + PSdisk, + PSall, + PSnone +}; + +enum SrfAction +{ + SAreflect, + SAtrans, + SAabsorb, + SAjump, + SAport, + SAmult, + SAno, + SAnone, + SAadsorb, + SArevdes, + SAirrevdes, + SAflip +}; +enum DrawMode +{ + DMno = 0, + DMvert = 1, + DMedge = 2, + DMve = 3, + DMface = 4, + DMvf = 5, + DMef = 6, + DMvef = 7, + DMnone +}; +enum SMLflag +{ + SMLno = 0, + SMLdiffuse = 1, + SMLreact = 2, + SMLsrfbound = 4 +}; + +typedef struct surfactionstruct +{ + int* srfnewspec; // surface convert mol. species [ms] + double* srfrate; // surface action rate [ms] +#ifdef OPTION_VCELL + valueproviderptr* srfRateValueProvider; // rate for surface actions: asorption, + // desorption, transmission...etc. +#endif + double* srfprob; // surface action probability [ms] + double* srfcumprob; // surface cumulative probability [ms] + int* srfdatasrc; // surface data source [ms] + double* srfrevprob; // probability of reverse action [ms] +} * surfactionptr; + +typedef struct panelstruct +{ + char* pname; // panel name (reference, not owned) + enum PanelShape ps; // panel shape + struct surfacestruct* srf; // surface that owns this panel + int npts; // number of defining points + double** point; // defining points, [number][d] + double** oldpoint; // prior defining points, [number][d] + double front[DIMMAX]; // front parameters, which depend on the shape + double oldfront[DIMMAX]; // prior front parameters [d] + struct panelstruct* jumpp[2]; // panel to jump to, if appropriate [face] + enum PanelFace jumpf[2]; // face to jump to, if appropriate [face] + int maxneigh; // maximum number of neighbor panels + int nneigh; // number of neighbor panels + struct panelstruct** neigh; // list of neighbor panels [p] + double* emitterabsorb[2]; // absorption for emitters [face][i] +} * panelptr; + +typedef struct surfacestruct +{ + char* sname; // surface name (reference, not owned) + struct surfacesuperstruct* srfss; // owning surface superstructure + int selfindex; // index of self + enum SrfAction*** action; // action for molecules [i][ms][face] + surfactionptr*** actdetails; // action details [i][ms][face] + int neighhop; // whether molecules hop between neighbors + double fcolor[4]; // RGBA color vector for front + double bcolor[4]; // RGBA color vector for back + double edgepts; // thickness of edge for drawing + unsigned int edgestipple[2]; // edge stippling [factor,pattern] + enum DrawMode fdrawmode; // polygon drawing mode for front + enum DrawMode bdrawmode; // polygon drawing mode for back + double fshiny; // front shininess + double bshiny; // back shininess + int maxpanel[PSMAX]; // allocated number of panels [ps] + int npanel[PSMAX]; // actual number of panels [ps] + char** pname[PSMAX]; // names of panels [ps][p] + panelptr* panels[PSMAX]; // list of panels [ps][p] + struct portstruct* port[2]; // port, if any, for each face [face] + double totarea; // total surface area + int totpanel; // total number of panels + double* areatable; // cumulative panel areas [pindex] + panelptr* paneltable; // sequential list of panels [pindex] + int* maxemitter[2]; // maximum number of emitters [face][i] + int* nemitter[2]; // number of emitters [face][i] + double** emitteramount[2]; // emitter amounts [face][i][emit] + double*** emitterpos[2]; // emitter positions [face][i][emit][d] + int maxmollist; // allocated number of molecule live lists + int nmollist; // number of molecule live lists + int* maxmol; // allocated size of live lists [ll] + int* nmol; // number of molecules in live lists [ll] + moleculeptr** mol; // live molecules on the surface [ll][m] +} * surfaceptr; + +typedef struct surfacesuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int maxspecies; // maximum number of molecular species + int maxsrf; // maximum number of surfaces + int nsrf; // number of surfaces + double epsilon; // max deviation of surface-point from surface + double margin; // panel margin away from edge + double neighdist; // neighbor distance value + char** snames; // surface names [s] + surfaceptr* srflist; // list of surfaces [s] + int maxmollist; // number of molecule lists allocated + int nmollist; // number of molecule lists used + enum SMLflag* srfmollist; // flags for molecule lists to check [ll] +} * surfacessptr; + +/*********************************** Boxes **********************************/ + +typedef struct boxstruct +{ + int* indx; // dim dimensional index of the box [d] + int nneigh; // number of neighbors in list + int midneigh; // logical middle of neighbor list + struct boxstruct** neigh; // all box neighbors, using sim. accuracy + int* wpneigh; // wrapping code of neighbors in list + int nwall; // number of walls in box + wallptr* wlist; // list of walls that cross the box + int maxpanel; // allocated number of panels in box + int npanel; // number of surface panels in box + panelptr* panel; // list of panels in box + int* maxmol; // allocated size of live lists [ll] + int* nmol; // number of molecules in live lists [ll] + moleculeptr** mol; // lists of live molecules in the box [ll][m] +} * boxptr; + +typedef struct boxsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int nlist; // copy of number of molecule lists + double mpbox; // requested number of molecules per box + double boxsize; // requested box width + double boxvol; // actual box volumes + int nbox; // total number of boxes + int* side; // number of boxes on each side of space + double* min; // position vector for low corner of space + double* size; // length of each side of a box + boxptr* blist; // actual array of boxes +} * boxssptr; + +/******************************* Compartments *******************************/ + +enum CmptLogic +{ + CLequal, + CLequalnot, + CLand, + CLor, + CLxor, + CLandnot, + CLornot, + CLnone +}; + +typedef struct compartstruct +{ + struct compartsuperstruct* cmptss; // compartment superstructure + char* cname; // compart. name (reference, not owned) + int selfindex; // index of self //?? needs documenting + int nsrf; // number of bounding surfaces + surfaceptr* surflist; // list of bounding surfaces [s] + int npts; // number of inside-defining points + double** points; // list of inside-defining points [k][d] + int ncmptl; // number of logic compartments + struct compartstruct** cmptl; // list of logic compartments [cl] + enum CmptLogic* clsym; // compartment logic symbol [cl] + double volume; // volume of compartment + int maxbox; // maximum number of boxes in compartment + int nbox; // number of boxes inside compartment + boxptr* boxlist; // list of boxes inside compartment [b] + double* boxfrac; // fraction of box volume that's inside [b] + double* cumboxvol; // cumulative cmpt. volume of boxes [b] +} * compartptr; + +typedef struct compartsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int maxcmpt; // maximum number of compartments + int ncmpt; // actual number of compartments + char** cnames; // compartment names [c] + compartptr* cmptlist; // list of compartments [c] +} * compartssptr; + +/*********************************** Ports **********************************/ + +typedef struct portstruct +{ + struct portsuperstruct* portss; // port superstructure + char* portname; // port name (reference, not owned) + surfaceptr srf; // porting surface (ref.) + enum PanelFace face; // active face of porting surface + int llport; // live list number for buffer +} * portptr; + +typedef struct portsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int maxport; // maximum number of ports + int nport; // actual number of ports + char** portnames; // port names + portptr* portlist; // list of ports +} * portssptr; + +/*********************************** lattice **********************************/ + +enum LatticeType +{ + LATTICEnone, + LATTICEnsv, + LATTICEpde +}; + +typedef struct latticestruct +{ + struct latticesuperstruct* latticess; // lattice superstructure + char* latticename; // lattice name (reference, not owned) + enum LatticeType type; // type of lattice + double min[DIMMAX]; // lower spatial boundaries + double max[DIMMAX]; // upper spatial boundaries + double dx[DIMMAX]; // lattice lengthscale (subvolume width) + char btype[DIMMAX]; // boundary type (r)eflective or (p)eriodic + portptr port; // interface port (ref.) + int** convert; // convert to particle at port, 0 or 1 [lat.species][face] ?? + int maxreactions; // maximum number of reactions + int nreactions; // number of reactions + rxnptr* reactionlist; // list of reactions + int* reactionmove; // 0 or 1 for moving reactions + int maxsurfaces; // maximum number of surface + int nsurfaces; // number of surface + surfaceptr* surfacelist; // list of surface + int maxspecies; // maximum number of species + int nspecies; // number of species + int* species_index; // species indices + int* maxmols; // allocated size of molecule list [lat.species] + int* nmols; // number of individual molecules [lat.species] + double*** mol_positions; // molecule positions [lat.species][nmols][dim] +#ifdef OPTION_NSV + NextSubvolumeMethod* nsv; // nsv class + NextSubvolumeMethod* pde; // pde class +#else + void* nsv; + void* pde; +#endif +} * latticeptr; + +typedef struct latticesuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int maxlattice; // maximum number of lattices + int nlattice; // actual number of lattices + char** latticenames; // lattice names + latticeptr* latticelist; // list of lattices +} * latticessptr; + +/********************************* Filaments ********************************/ + +enum FilamentDynamics +{ + FDnone, + FDrigidbeads, + FDrigidsegments, + FDrouse, + FDalberts, + FDnedelec +}; +enum FilamentBiology +{ + FBactin, + FBmicrotubule, + FBintermediate, + FBdsDNA, + FBssDNA, + FBother, + FBnone +}; + +typedef struct beadstruct +{ + double xyz[3]; // bead coordinates + double xyzold[3]; // bead coordinates for prior time +} * beadptr; + +typedef struct segmentstruct +{ + double xyzfront[3]; // Coords. for segment front + double xyzback[3]; // Coords. for segment back + double len; // segment length + double ypr[3]; // relative ypr angles + double dcm[9]; // relative dcm + double adcm[9]; // absolute segment orientation + double thk; // thickness of segment +} * segmentptr; + +typedef struct filamentstruct +{ + struct filamenttypestruct* filtype; // filament type structure + char* filname; // filament name (reference, not owned) + int maxbs; // number of beads or segments allocated + int nbs; // number of beads or segments + int frontbs; // index of front bead or segment + beadptr* beads; // array of beads if any + segmentptr* segments; // array of segments if any + struct filamentstruct* frontend; // what front attaches to if anything + struct filamentstruct* backend; // what back attaches to if anything + int maxbranch; // max number of branches off this filament + int nbranch; // number of branches off this filament + int* branchspots; // list of bead or segments where branches are + struct filamentstruct** branches; // list of branching filaments + int maxmonomer; // number of monomers allocated + int nmonomer; // number of monomers + int frontmonomer; // index of front monomer + char* monomers; // monomer codes +} * filamentptr; + +typedef struct filamenttypestruct +{ + struct filamentsuperstruct* filss; // filament superstructure + char* ftname; // filament type name (reference, not owned) + enum FilamentDynamics dynamics; // dynamics for the filament + int isbead; // 1 for bead model, 0 for segments + enum FilamentBiology biology; // Biological name for filament type + double bundlevalue; // number of microfilaments in bundle + double color[4]; // filament color + double edgepts; // thickness of edge for drawing + unsigned int edgestipple[2]; // edge stippling [factor, pattern] + enum DrawMode drawmode; // polygon drawing mode + double shiny; // shininess + double stdlen; // minimum energy segment length + double stdypr[3]; // minimum energy bend angle + double klen; // force constant for length + double kypr[3]; // force constant for angle + double kT; // thermodynamic temperature, [0,inf) + double treadrate; // treadmilling rate constant + double viscosity; // viscosity + double filradius; // bead or segment radius + int maxface; // number of filament faces allocated + int nface; // number of filament faces + char** facename; // list of face names + double facetwist; // twisting rate of faces along filament + int maxfil; // maximum number of filaments + int nfil; // actual number of filaments + filamentptr* fillist; // list of filaments + char** filnames; // names of filaments +} * filamenttypeptr; + +typedef struct filamentsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int maxtype; // maximum number of filament types + int ntype; // actual number of filament types + char** ftnames; // filament type names + filamenttypeptr* filtypes; // list of filament types +} * filamentssptr; + +/* OLD FILAMENTS +typedef struct filamentstruct +{ + struct filamentsuperstruct* filss; // filament superstructure + char* fname; // filament name + double color[4]; // filament color + double edgepts; // thickness of edge for drawing + unsigned int edgestipple[2]; // edge stippling [factor, pattern] + enum DrawMode drawmode; // polygon drawing mode + double shiny; // shininess + int maxseg; // number of segments allocated + int nseg; // number of segments + int front; // front index + int back; // back index + double** sxyz; // Coords. for segment ends [seg][3] + double* slen; // segment length [seg] + double** sypr; // relative ypr angles [seg][3] + double** sdcm; // relative dcm [seg][9] + double** sadcm; // absolute segment orientation [seg][9] + double* sthk; // thickness of segment [nmax], [0,inf) + double stdlen; // minimum energy segment length + double stdypr[3]; // minimum energy bend angle + double klen; // force constant for length + double kypr[3]; // force constant for angle + double kT; // thermodynamic temperature, [0,inf) + double treadrate; // treadmilling rate constant +} * filamentptr; + +typedef struct filamentsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int maxfil; // maximum number of filaments + int nfil; // actual number of filaments + char** fnames; // filament names + filamentptr* fillist; // list of filaments +} * filamentssptr; +*/ + +/******************************** BioNetGen *********************************/ + +typedef struct bngstruct +{ + struct bngsuperstruct* bngss; // bng superstructure + char* bngname; // bng name + int bngindex; // index of this bng structure + double unirate; // multiplier for unimolecular rxn rates + double birate; // multiplier for bimolecular rxn rates + + int maxparams; // maximum number of numeric parameters + int nparams; // actual number of numeric parameters + char** paramnames; // names of parameters [index] + char** paramstrings; // strings for parameter values [index] + double* paramvalues; // actual parameter values [index] + + int maxmonomer; // maximum number of monomers + int nmonomer; // actual number of monomers + char** monomernames; // names of monomers [index] + int* monomercount; // monomer count work space [index] + double* monomerdifc; // diffusion coefficient of monomer [index] + double* monomerdisplaysize; // display size of monomer [index] + double** monomercolor; // color of monomer [index][RGB] + enum MolecState* monomerstate; // default monomer state [index] + int bngmaxsurface; // local copy of nsurface + enum SrfAction*** monomeraction; // monomer surface actions [index][srf][face] + surfactionptr*** monomeractdetails; // monomer action details [index][srf][face] + + int maxbspecies; // maximum number of bng species + int nbspecies; // actual number of bng species + char** bsplongnames; // complete bng species names [index] + char** bspshortnames; // shortened bng species names [index] + enum MolecState* bspstate; // default species state [index] + char** bspcountstr; // strings for initial bng species counts [index] + double* bspcount; // actual initial bng species counts [index] + int* spindex; // smoldyn index of this species [index] + + int maxbrxns; // maximum number of bng reactions + int nbrxns; // acutal number of bng reactions + char** brxnreactstr; // strings for reactants [index] + char** brxnprodstr; // strings for products [index] + char** brxnratestr; // strings for reaction rates [index] + int** brxnreact; // reactant bng species indices [index][rct] + int** brxnprod; // product bng species indices [index][prd] + int* brxnorder; // order of bng reaction [index] + int* brxnnprod; // number of products of bng reaction [index] + rxnptr* brxn; // pointer to this reaction [index] +} * bngptr; + +typedef struct bngsuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + char* BNG2path; // path and name of BNG2.pl executable + int maxbng; // maximum number of bng networks + int nbng; // actual number of bng networks + char** bngnames; // names of bng networks + bngptr* bnglist; // list of bng networks +} * bngssptr; + +/********************************* Graphics ********************************/ + +#define MAXLIGHTS 8 // must be ? GL_MAX_LIGHTS +enum LightParam +{ + LPambient, + LPdiffuse, + LPspecular, + LPposition, + LPon, + LPoff, + LPauto, + LPnone +}; + +typedef struct graphicssuperstruct +{ + enum StructCond condition; // structure condition + struct simstruct* sim; // simulation structure + int graphics; // graphics: 0=none, 1=opengl, 2=good opengl + int runmode; // 0=Smoldyn, 1=Libsmoldyn + int currentit; // current number of simulation time steps + int graphicit; // number of time steps per graphics update + unsigned int graphicdelay; // minimum delay (in ms) for graphics updates + int tiffit; // number of time steps per tiff save + double framepts; // thickness of frame for graphics + double gridpts; // thickness of virtual box grid for graphics + double framecolor[4]; // frame color [c] + double gridcolor[4]; // grid color [c] + double backcolor[4]; // background color [c] + double textcolor[4]; // text color [c] + int maxtextitems; // allocated size of item list + int ntextitems; // actual size of item list + char** textitems; // items to display with text [item] + enum LightParam roomstate; // on, off, or auto (on) + double ambiroom[4]; // global ambient light [c] + enum LightParam lightstate[MAXLIGHTS]; // on, off, or auto (off) [lt] + double ambilight[MAXLIGHTS][4]; // ambient light color [lt][c] + double difflight[MAXLIGHTS][4]; // diffuse light color [lt][c] + double speclight[MAXLIGHTS][4]; // specular light color [lt][c] + double lightpos[MAXLIGHTS][4]; // light positions [lt][d] +} * graphicsssptr; + +/******************************** Simulation *******************************/ + +#define ETMAX 11 +enum SmolStruct +{ + SSmolec, + SSwall, + SSrxn, + SSrule, + SSsurf, + SSbox, + SScmpt, + SSport, + SSfilament, + SScmd, + SSsim, + SScheck, + SSall, + SSnone +}; +enum EventType +{ + ETwall, + ETsurf, + ETdesorb, + ETrxn0, + ETrxn1, + ETrxn2intra, + ETrxn2inter, + ETrxn2wrap, + ETrxn2hybrid, + ETimport, + ETexport +}; + +typedef void (*logfnptr)(struct simstruct *,int,const char*,...); +typedef int (*diffusefnptr)(struct simstruct*); +typedef int (*surfaceboundfnptr)(struct simstruct*, int); +typedef int (*surfacecollisionsfnptr)(struct simstruct*, int, int); +typedef int (*assignmols2boxesfnptr)(struct simstruct*, int, int); +typedef int (*zeroreactfnptr)(struct simstruct*); +typedef int (*unimolreactfnptr)(struct simstruct*); +typedef int (*bimolreactfnptr)(struct simstruct*, int); +typedef int (*checkwallsfnptr)(struct simstruct*, int, int, boxptr); + +typedef struct simstruct +{ + enum StructCond condition; // structure condition + FILE* logfile; // file to send output + logfnptr logfn; // function for logging output + char* filepath; // configuration file path + char* filename; // configuration file name + char* flags; // command-line options from user + time_t clockstt; // clock starting time of simulation + double elapsedtime; // elapsed time of simulation + long int randseed; // random number generator seed + int eventcount[ETMAX]; // counter for simulation events + int maxvar; // allocated user-settable variables + int nvar; // number of user-settable variables + char** varnames; // names of user-settable variables [v] + double* varvalues; // values of user-settable variables [v] + + int dim; // dimensionality of space. + + double accur; // accuracy, on scale from 0 to 10 + double time; // current time in simulation + double tmin; // simulation start time + double tmax; // simulation end time + double tbreak; // simulation break time + double dt; // simulation time step + + bool quitatend; // simulation quits at the end + + rxnssptr rxnss[MAXORDER]; // reaction superstructures + rulessptr ruless; // rule superstructure + molssptr mols; // molecule superstructure + wallptr* wlist; // list of walls + surfacessptr srfss; // surface superstructure + boxssptr boxs; // box superstructure + + compartssptr cmptss; // compartment superstructure + + portssptr portss; // port superstructure + + latticessptr latticess; // lattice superstructure + + bngssptr bngss; // bionetget superstructure + + filamentssptr filss; // filament superstructure + + cmdssptr cmds; // command superstructure + + graphicsssptr graphss; // graphics superstructure + + diffusefnptr diffusefn; // function for molecule diffusion + + surfaceboundfnptr surfaceboundfn; // function for surface-bound molecules + surfacecollisionsfnptr surfacecollisionsfn; // function for surface collisons + assignmols2boxesfnptr assignmols2boxesfn; // function that assigns molecs to boxes + zeroreactfnptr zeroreactfn; // function for zero order reactions + unimolreactfnptr unimolreactfn; // function for first order reactions + bimolreactfnptr bimolreactfn; // function for second order reactions + checkwallsfnptr checkwallsfn; // function for molecule collisions with walls + +#ifdef ENABLE_PYTHON_CALLBACK +#ifdef __cplusplus + CallbackFunc* callbacks[MAX_PY_CALLBACK]; // Python callback. + unsigned int ncallbacks; // number of callbacks. + size_t simstep; +#endif // __cplusplsu +#endif + +#ifdef OPTION_VCELL + VolumeSamplesPtr volumeSamplesPtr; + ValueProviderFactory* valueProviderFactory; + AbstractMesh* mesh; +#endif +} * simptr; + +/*********************************** VCell *********************************/ + +#ifdef OPTION_VCELL + +#ifdef __cplusplus + +struct CompartmentIdentifierPair +{ + char name[128]; + unsigned char pixel; // the compartmentID +}; + +typedef struct VolumeSamples +{ + int num[3]; // number of mesh points in X, Y,Z + double size[3]; // actual size in X, Y, Z (e.g. in micron) + double origin[3]; // origin of the X, Y, Z + unsigned char* volsamples; // compartmentID for each mesh point center + int nCmptIDPair; // number of compartments + CompartmentIdentifierPair* compartmentIDPairPtr; // ID vs. comptName pairs. +} * VolumeSamplesPtr; + +class ValueProviderFactory; +class AbstractMesh; + +class ValueProvider +{ + public: + virtual ~ValueProvider(){}; + virtual double getConstantValue() = 0; + virtual double getValue(double t, double x, double y, double z, rxnptr rxn) = 0; + virtual double getValue(double t, + double x, + double y, + double z, + rxnptr rxn, + char* panelName) = 0; + virtual double getValue(double t, + double x, + double y, + double z, + surfactionptr actiondetails, + char* panelName) = 0; +}; + +class ValueProviderFactory +{ + public: + virtual ~ValueProviderFactory(){}; + virtual ValueProvider* createValueProvider(string& rateExp) = 0; + void setSimptr(simptr sim) { this->sim = sim; } + simptr getSimptr() { return this->sim; } + + private: + simptr sim; +}; + +class AbstractMesh +{ + public: + virtual ~AbstractMesh(){}; + virtual void getCenterCoordinates(int volIndex, double* coords) = 0; + virtual void getDeltaXYZ(double* delta) = 0; + virtual void getNumXYZ(int* num) = 0; +}; + +#endif // not __cplusplus + +#endif + +#endif diff --git a/smoldyn-2.72-mac/include/smoldynconfigure.h b/smoldyn-2.72-mac/include/smoldynconfigure.h new file mode 100644 index 000000000..8a5a1a1b5 --- /dev/null +++ b/smoldyn-2.72-mac/include/smoldynconfigure.h @@ -0,0 +1,80 @@ +/* Smoldyn configuration file for input to CMake. */ +/* Written by Steve Andrews, 4/12/12. */ + +/* Define to 1 if this build is for Apple */ +#define APPLE_BUILD + +/* Define to 1 if this build is for Unix/Linux */ +/* #undef NIX_BUILD */ + +/* Define to 1 if this build is for Windows */ +/* #undef WINDOWS_BUILD */ + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_GL_H */ + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_GL_GL_H */ + +/* Define to 1 if you have the header file. */ +#define HAVE_OPENGL_GL_H + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_GLU_H */ + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_GL_GLU_H */ + +/* Define to 1 if you have the header file. */ +#define HAVE_OPENGL_GLU_H + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_GLUT_H */ + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_GL_GLUT_H */ + +/* Define to 1 if you have the header file. */ +#define HAVE_GLUT_GLUT_H + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_GL_FREEGLUT_H */ + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_FREEGLUT_H */ + +/* Define to 1 if you have the header file. */ +/* #undef HAVE_MEMORY_H */ + +/* Whether to compile Smoldyn with OpenGL support */ +#define HAVE_OPENGL + +/* Whether to compile Smoldyn with LibTiff support */ +#define HAVE_LIBTIFF + +/* Whether to compile Smoldyn with Zlib support */ +/* #undef HAVE_ZLIB */ + +/* Whether to compile Smoldyn with lattice support */ +/* #undef OPTION_LATTICE */ + +/* Whether to compile Smoldyn with vtk support */ +/* #undef HAVE_VTK */ + +/* Whether to compile Smoldyn with nsv support */ +#define OPTION_NSV + +/* Whether to compile Smoldyn with pde support */ +/* #undef OPTION_PDE */ + +/* Whether to compile Smoldyn with vtk support */ +/* #undef OPTION_VTK */ + +/* Define to the version of this package. */ +#define VERSION "2.72" + +/* Define the path for the BNG2.pl program */ +#define BNG2_PATH "/usr/local/bin/BioNetGen/BNG2.pl" + +/* Whether to compile Smoldyn for VCell */ +/* #undef OPTION_VCELL */ diff --git a/smoldyn-2.72-mac/install.sh b/smoldyn-2.72-mac/install.sh new file mode 100755 index 000000000..b523ee6bf --- /dev/null +++ b/smoldyn-2.72-mac/install.sh @@ -0,0 +1,49 @@ +#!/bin/bash + +echo "Installing Smoldyn" +mkdir -p /usr/local/bin +cp bin/smoldyn /usr/local/bin +chmod +x /usr/local/bin/smoldyn +cp -r bin/BioNetGen /usr/local/bin +chmod +x /usr/local/bin/BioNetGen/BNG2.pl +chmod +x /usr/local/bin/BioNetGen/Perl2 + +echo "Installing SmolCrowd" +cp bin/SmolCrowd /usr/local/bin +chmod +x /usr/local/bin/SmolCrowd + +echo "Installing wrl2smol" +cp bin/wrl2smol /usr/local/bin +chmod +x /usr/local/bin/wrl2smol + +echo "Installing Libsmoldyn" +mkdir -p /usr/local/include +mkdir -p /usr/local/lib +cp include/libsmoldyn.h /usr/local/include +cp include/smoldyn.h /usr/local/include +cp include/smoldynconfigure.h /usr/local/include +cp lib/libsmoldyn_static.a /usr/local/lib +cp lib/libsmoldyn_shared.dylib /usr/local/lib + +echo "Installing Python bindings" +if command -v pip &> /dev/null; then + pip install bin/smoldyn*.whl +else + echo "WARNING: Python bindings not installed because pip utility not found" +fi + +echo "Installation complete" + +if [[ $PATH != */usr/local/bin* ]] +then + echo "Your environment PATH variable does not include /usr/local/bin so it needs updating." + echo "Do you want this installer to fix it (y/n)?" + read yesno + if [ $yesno = "y" ] ; then + touch ~/.profile + echo "export PATH=/usr/local/bin:\$PATH" >> ~/.profile + source ~/.profile + echo "Update complete. Your updated PATH variable is:" + echo $PATH + fi +fi diff --git a/smoldyn-2.72-mac/lib/libsmoldyn_shared.dylib b/smoldyn-2.72-mac/lib/libsmoldyn_shared.dylib new file mode 100755 index 000000000..3b05b5a0e Binary files /dev/null and b/smoldyn-2.72-mac/lib/libsmoldyn_shared.dylib differ diff --git a/smoldyn-2.72-mac/lib/libsmoldyn_static.a b/smoldyn-2.72-mac/lib/libsmoldyn_static.a new file mode 100644 index 000000000..76c995695 Binary files /dev/null and b/smoldyn-2.72-mac/lib/libsmoldyn_static.a differ diff --git a/smoldyn-2.72-mac/uninstall.sh b/smoldyn-2.72-mac/uninstall.sh new file mode 100755 index 000000000..caa064fd2 --- /dev/null +++ b/smoldyn-2.72-mac/uninstall.sh @@ -0,0 +1,25 @@ +#!/bin/bash + +echo "Uninstalling Smoldyn" +rm /usr/local/bin/smoldyn +rm -r /usr/local/bin/BioNetGen + +echo "Uninstalling SmolCrowd" +rm /usr/local/bin/SmolCrowd + +echo "Uninstalling wrl2smol" +rm /usr/local/bin/wrl2smol + +echo "Uninstalling Libsmoldyn" +rm /usr/local/include/libsmoldyn.h +rm /usr/local/include/smoldyn.h +rm /usr/local/include/smoldynconfigure.h +rm /usr/local/lib/libsmoldyn_static.a +rm /usr/local/lib/libsmoldyn_shared.dylib + +echo "Uninstalling Python bindings" +if command -v pip &> /dev/null; then + pip uninstall smoldyn +fi + +echo "Uninstallation complete"