From c431bea4519e4f2dc6e8fbdfa228d779685aa030 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 22 Apr 2024 16:23:24 -0700 Subject: [PATCH 01/45] automated solvation shell extraction workflow --- .gitignore | 1 + electrolytes/run_extraction.sh | 19 +++ electrolytes/solvation_shell_extract.py | 181 ++++++++++++++++++++++++ electrolytes/solvation_shell_utils.py | 77 ++++++++++ 4 files changed, 278 insertions(+) create mode 100755 electrolytes/run_extraction.sh create mode 100644 electrolytes/solvation_shell_extract.py create mode 100644 electrolytes/solvation_shell_utils.py diff --git a/.gitignore b/.gitignore index b61ebc3..264f1a8 100644 --- a/.gitignore +++ b/.gitignore @@ -4,6 +4,7 @@ checkpoints results logs *.traj +*.pdb experimental # Byte-compiled / optimized / DLL files diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh new file mode 100755 index 0000000..ee69d52 --- /dev/null +++ b/electrolytes/run_extraction.sh @@ -0,0 +1,19 @@ +#!/bin/bash +#TODO: can we automatically extract the names of all the solute atoms from the PDB file so we don't have to re-run this command for each solute? + +# Run these scripts from om-data/electrolytes +python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electrolytes/water_nacl_example.pdb' \ + --save_dir '/home/sanjeevr/om-data/electrolytes/' \ + --system_name 'NaCl_Water' \ + --solute_atom 'NA0' \ + --min_coord 2 \ + --max_coord 5 \ + --top_n 20 + +python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electrolytes/water_nacl_example.pdb' \ + --save_dir '/home/sanjeevr/om-data/electrolytes/' \ + --system_name 'NaCl_Water' \ + --solute_atom 'CL0' \ + --min_coord 2 \ + --max_coord 5 \ + --top_n 20 \ No newline at end of file diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py new file mode 100644 index 0000000..5e1ea5a --- /dev/null +++ b/electrolytes/solvation_shell_extract.py @@ -0,0 +1,181 @@ +import os +import logging +import argparse +import numpy as np +from tqdm import tqdm +from collections import defaultdict +import matplotlib.pyplot as plt +import MDAnalysis as mda +import nglview as nv +from solvation_analysis.solute import Solute +from solvation_analysis._column_names import * +from pymatgen.core.structure import Molecule +from solvation_shell_utils import filter_by_rmsd + +logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) + + +def extract_solvation_shells( + pdb_file_path: str, + save_dir: str, + system_name: str, + solute_atom: str, + min_coord: int, + max_coord: int, + top_n: int, +): + """ + Given a MD trajectory in a PDB file, perform a solvation analysis + on the specified solute to extract the first solvation shell. For each coordination number in the specified range, + extract and save the top_n most diverse snapshots based on a RMSD criterion. + + Args: + pdb_file_path: Path to the PDB file containing the MD trajectory + save_dir: Directory in which to save extracted solvation shells + system_name: Name of the system - used for naming the save directory + solute_atom: Name (in the PDB file) of the solute atom type (e.g NA0) with which to perform the solvation analysis + min_coord: Minimum coordination number to consider + max_coord: Maximum coordination number to consider + top_n: Number of snapshots to extract per coordination number. + """ + + # Create save directory + os.makedirs(os.path.join(save_dir, system_name, solute_atom), exist_ok=True) + + # Initialize MDA Universe + universe = mda.Universe(pdb_file_path) + + # Add PBC box + with open(pdb_file_path) as file: + dimension_lines = file.readlines()[1] + a = float(dimension_lines.split()[1]) + b = float(dimension_lines.split()[2]) + c = float(dimension_lines.split()[3]) + universe.dimensions = [a, b, c, 90, 90, 90] + + lattices = np.array([a, b, c])[None][None] + + # Choose solute atom + solu = universe.select_atoms(f"name {solute_atom}") + + logging.info("Translating atoms to solute center of mass") + for ts in tqdm(universe.trajectory): + ts.dimensions = universe.dimensions + solu_center = solu.center_of_mass(wrap=True) + dim = ts.triclinic_dimensions + box_center = np.sum(dim, axis=0) / 2 + universe.atoms.translate(box_center - solu_center) + + universe.atoms.unwrap() + + solvent = universe.atoms - solu + + solv_anal = Solute.from_atoms(solu, {"solvent": solvent}, solute_name=solute_atom) + + # Identify the cutoff for the first solvation shell, based on the MD trajectory + logging.info("Running solvation analysis") + solv_anal.run() + + # Plot the RDF + solv_anal.plot_solvation_radius("solute", "solvent") + plt.savefig(os.path.join(save_dir, system_name, solute_atom, "solvation_rdf.png")) + + # There's probably a much faster way to do this + # But for now, we're prototyping, so slow is okay + shells = dict() + for j in solv_anal.speciation.speciation_fraction["solvent"]: + shells[j] = solv_anal.speciation.get_shells({"solvent": j}) + + # Now let's try getting the most diverse structures for each particular coordination number + # This is also a bit slow, particularly for the more common and/or larger solvent shells + for c in range(min_coord, max_coord + 1): + logging.info(f"Processing shells with coordination number {c}") + os.makedirs( + os.path.join(save_dir, system_name, solute_atom, f"coord={c}"), + exist_ok=True, + ) + shell_species = list() + shell_positions = list() + for index, _ in tqdm(shells[c].iterrows()): + ts = universe.trajectory[index[0]] + universe.atoms.unwrap() + shell = solv_anal.solvation_data.xs( + (index[0], index[1]), level=(FRAME, SOLUTE_IX) + ) + shell = solv_anal._df_to_atom_group(shell, solute_index=index[1]) + shell = shell.copy() + if len(shell.atoms.elements) > len(shell_species): + shell_species = shell.atoms.elements + + shell_positions.append(shell.atoms.positions) + + by_num_atoms = defaultdict(list) + for sps in shell_positions: + by_num_atoms[len(sps)].append(sps) + + selections_by_num_atoms = { + k: filter_by_rmsd(v, top_n) for k, v in by_num_atoms.items() + } + + for k, v in selections_by_num_atoms.items(): + for ii, positions in enumerate(v): + if positions.shape[0] == shell_species.shape[0]: + # Wrap positions + displacements = ( + positions[:, np.newaxis, :] - positions[np.newaxis, :, :] + ) + idx = np.where(displacements > lattices / 2)[0] + dim = np.where(displacements > lattices / 2)[2] + if idx.shape[0] > 0: + positions[idx, dim] -= lattices[0, 0, dim] + # Save shell as xyz file + mol = Molecule(shell_species, positions, charge=-1) + mol.to( + os.path.join( + save_dir, + system_name, + solute_atom, + f"coord={c}", + f"size{k}_selection{ii}.xyz", + ), + "xyz", + ) + + +if __name__ == "__main__": + + parser = argparse.ArgumentParser() + parser.add_argument("--pdb_file_path", type=str, help="PDB trajectory file path") + parser.add_argument("--save_dir", type=str, help="Path to save xyz files") + parser.add_argument( + "--system_name", type=str, help="Name of system used for directory naming" + ) + parser.add_argument( + "--solute_atom", + type=str, + help="Which solute atom to extract solvation shells for", + ) + parser.add_argument( + "--min_coord", type=int, help="Minimum shell coordination number to extract" + ) + parser.add_argument( + "--max_coord", type=int, help="Maximum shell coordination number to extract" + ) + parser.add_argument( + "--top_n", + type=int, + default=20, + help="Number of most diverse shells to extract per coordination number", + ) + + args = parser.parse_args() + + extract_solvation_shells( + args.pdb_file_path, + args.save_dir, + args.system_name, + args.solute_atom, + args.min_coord, + args.max_coord, + args.top_n, + ) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py new file mode 100644 index 0000000..74d39e4 --- /dev/null +++ b/electrolytes/solvation_shell_utils.py @@ -0,0 +1,77 @@ +import copy +import itertools +import numpy as np + + +def rmsd(a, b): + """ + Compute the root mean squared distance between two sets of coordinates + Args: + a: numpy array of positions, shape [N_atoms, 3] + b: numpy array of positions, shape [N_atoms, 3] + """ + return np.sqrt(np.mean(np.linalg.norm(b - a, axis=1))) + + +def filter_by_rmsd(coords, n=20): + """ + From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of RMSD" + + Because of the way that IonSolvR data is organized, should be able to just directly calculate rmsd on numpy coordinate arrays + + Args: + coords: list of np.ndarrays of atom coordinates. Must all have the same shape ([N_atoms, 3]), and must all reflect the same atom order! + Note that this latter requirement shouldn't be a problem, specifically when dealing with IonSolvR data. + n: number of most diverse coordinates to return + """ + + states = {0} + min_rmsds = np.array([rmsd(coords[0], coords[i]) for i in range(len(coords))]) + for i in range(n - 1): + best = np.argmax(min_rmsds) + min_rmsds = np.minimum( + min_rmsds, + np.array([rmsd(coords[best], coords[i]) for i in range(len(coords))]), + ) + states.add(best) + + return [coords[i] for i in states] + + +def reorient(box_dimensions, coords, nsolute, solute_natoms, solvent_natoms): + """ + This function is not currently used in the pdb-file based solvation analysis + """ + + transforms = [ + np.array(x) * box_dimensions + for x in itertools.product([0, -1, 1], [0, -1, 1], [0, -1, 1]) + ] + + cog_solu = np.mean(coords[:solute_natoms], axis=0) + + n_solvents = int((len(coords) - nsolute * solute_natoms) / solvent_natoms) + + final_box = np.zeros(coords.shape) + final_box[: nsolute * solute_natoms] = coords[: nsolute * solute_natoms] + + for i in range(n_solvents): + min_dist = np.inf + best_coords = np.zeros((solvent_natoms, 3)) + + start_index = nsolute * solute_natoms + i * solvent_natoms + coords_i = coords[start_index : start_index + solvent_natoms] + assert len(coords_i) == solvent_natoms + + for transform in transforms: + coords_copy = copy.deepcopy(coords_i) + for i in range(solvent_natoms): + coords_copy[i] += transform + + cog_solv = np.mean(coords_copy, axis=0) + dist = np.linalg.norm(cog_solv - cog_solu) + if dist < min_dist: + min_dist = dist + best_coords = coords_copy + final_box[start_index : start_index + solvent_natoms] = best_coords + return final_box From 9c75284d7ba2e1034cd3b22563967d674adff1a0 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 14 May 2024 23:27:42 -0700 Subject: [PATCH 02/45] begin addressing Daniel comments --- electrolytes/run_extraction.sh | 4 ++-- electrolytes/solvation_shell_extract.py | 20 +++++++++++--------- electrolytes/solvation_shell_utils.py | 12 ++++++------ 3 files changed, 19 insertions(+), 17 deletions(-) diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index ee69d52..1ccc233 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -3,7 +3,7 @@ # Run these scripts from om-data/electrolytes python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electrolytes/water_nacl_example.pdb' \ - --save_dir '/home/sanjeevr/om-data/electrolytes/' \ + --save_dir 'results' \ --system_name 'NaCl_Water' \ --solute_atom 'NA0' \ --min_coord 2 \ @@ -11,7 +11,7 @@ python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electr --top_n 20 python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electrolytes/water_nacl_example.pdb' \ - --save_dir '/home/sanjeevr/om-data/electrolytes/' \ + --save_dir 'results' \ --system_name 'NaCl_Water' \ --solute_atom 'CL0' \ --min_coord 2 \ diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 5e1ea5a..7678ed4 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -94,8 +94,8 @@ def extract_solvation_shells( os.path.join(save_dir, system_name, solute_atom, f"coord={c}"), exist_ok=True, ) - shell_species = list() - shell_positions = list() + shell_species = [] + shell_positions = [] for index, _ in tqdm(shells[c].iterrows()): ts = universe.trajectory[index[0]] universe.atoms.unwrap() @@ -113,30 +113,32 @@ def extract_solvation_shells( for sps in shell_positions: by_num_atoms[len(sps)].append(sps) + # filter by number of atoms per shell selections_by_num_atoms = { k: filter_by_rmsd(v, top_n) for k, v in by_num_atoms.items() } - for k, v in selections_by_num_atoms.items(): - for ii, positions in enumerate(v): - if positions.shape[0] == shell_species.shape[0]: + for shell_size, shells in selections_by_num_atoms.items(): #loop over sizes + import pdb; pdb.set_trace() + for idx, shell_pos in enumerate(shells): + if shell_pos.shape[0] == shell_species.shape[0]: # Wrap positions displacements = ( - positions[:, np.newaxis, :] - positions[np.newaxis, :, :] + shell_pos[:, np.newaxis, :] - shell_pos[np.newaxis, :, :] ) idx = np.where(displacements > lattices / 2)[0] dim = np.where(displacements > lattices / 2)[2] if idx.shape[0] > 0: - positions[idx, dim] -= lattices[0, 0, dim] + shell_pos[idx, dim] -= lattices[0, 0, dim] # Save shell as xyz file - mol = Molecule(shell_species, positions, charge=-1) + mol = Molecule(shell_species, shell_pos, charge=-1) mol.to( os.path.join( save_dir, system_name, solute_atom, f"coord={c}", - f"size{k}_selection{ii}.xyz", + f"size{shell_size}_selection{idx}.xyz", ), "xyz", ) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 74d39e4..0029f60 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -10,14 +10,14 @@ def rmsd(a, b): a: numpy array of positions, shape [N_atoms, 3] b: numpy array of positions, shape [N_atoms, 3] """ - return np.sqrt(np.mean(np.linalg.norm(b - a, axis=1))) + return np.sqrt(np.mean(np.sum((b - a)**2, axis=1))) def filter_by_rmsd(coords, n=20): """ - From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of RMSD" - - Because of the way that IonSolvR data is organized, should be able to just directly calculate rmsd on numpy coordinate arrays + From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum in-place RMSD. + Note: The Max-Min Diversity Problem is in general NP-hard. This algorithm generates a candidate solution to MMDP for these coords + by assuming that the point 0 is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we shuffled the order of coords, we would likely get a different result. Args: coords: list of np.ndarrays of atom coordinates. Must all have the same shape ([N_atoms, 3]), and must all reflect the same atom order! @@ -26,12 +26,12 @@ def filter_by_rmsd(coords, n=20): """ states = {0} - min_rmsds = np.array([rmsd(coords[0], coords[i]) for i in range(len(coords))]) + min_rmsds = np.array([rmsd(coords[0], coord) for coord in coords]) for i in range(n - 1): best = np.argmax(min_rmsds) min_rmsds = np.minimum( min_rmsds, - np.array([rmsd(coords[best], coords[i]) for i in range(len(coords))]), + np.array([rmsd(coords[best], coord) for coord in coords]), ) states.add(best) From ef3e241cca938d75751b360d254f13db88d91cca Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Wed, 15 May 2024 00:22:12 -0700 Subject: [PATCH 03/45] operate on pairwise distances, account for PBCs --- electrolytes/run_extraction.sh | 4 +-- electrolytes/solvation_shell_extract.py | 24 ++++++------- electrolytes/solvation_shell_utils.py | 48 +++++++++++++++++++------ 3 files changed, 49 insertions(+), 27 deletions(-) diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index 1ccc233..b2d07cb 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -2,7 +2,7 @@ #TODO: can we automatically extract the names of all the solute atoms from the PDB file so we don't have to re-run this command for each solute? # Run these scripts from om-data/electrolytes -python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electrolytes/water_nacl_example.pdb' \ +python solvation_shell_extract.py --pdb_file_path 'testfiles/water_nacl_example.pdb' \ --save_dir 'results' \ --system_name 'NaCl_Water' \ --solute_atom 'NA0' \ @@ -10,7 +10,7 @@ python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electr --max_coord 5 \ --top_n 20 -python solvation_shell_extract.py --pdb_file_path '/home/sanjeevr/om-data/electrolytes/water_nacl_example.pdb' \ +python solvation_shell_extract.py --pdb_file_path 'testfiles/water_nacl_example.pdb' \ --save_dir 'results' \ --system_name 'NaCl_Water' \ --solute_atom 'CL0' \ diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 7678ed4..88c3fd9 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -10,7 +10,7 @@ from solvation_analysis.solute import Solute from solvation_analysis._column_names import * from pymatgen.core.structure import Molecule -from solvation_shell_utils import filter_by_rmsd +from solvation_shell_utils import filter_by_rmse, wrap_positions logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) @@ -107,7 +107,7 @@ def extract_solvation_shells( if len(shell.atoms.elements) > len(shell_species): shell_species = shell.atoms.elements - shell_positions.append(shell.atoms.positions) + shell_positions.append(wrap_positions(shell.atoms.positions, lattices)) by_num_atoms = defaultdict(list) for sps in shell_positions: @@ -115,21 +115,17 @@ def extract_solvation_shells( # filter by number of atoms per shell selections_by_num_atoms = { - k: filter_by_rmsd(v, top_n) for k, v in by_num_atoms.items() + num_atoms: filter_by_rmse(shells_with_num_atoms, top_n) + for num_atoms, shells_with_num_atoms in by_num_atoms.items() } - for shell_size, shells in selections_by_num_atoms.items(): #loop over sizes - import pdb; pdb.set_trace() - for idx, shell_pos in enumerate(shells): + for ( + shell_size, + shell_positions, + ) in selections_by_num_atoms.items(): # loop over sizes + for idx, shell_pos in enumerate(shell_positions): if shell_pos.shape[0] == shell_species.shape[0]: - # Wrap positions - displacements = ( - shell_pos[:, np.newaxis, :] - shell_pos[np.newaxis, :, :] - ) - idx = np.where(displacements > lattices / 2)[0] - dim = np.where(displacements > lattices / 2)[2] - if idx.shape[0] > 0: - shell_pos[idx, dim] -= lattices[0, 0, dim] + # Save shell as xyz file mol = Molecule(shell_species, shell_pos, charge=-1) mol.to( diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 0029f60..2c9aa32 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -3,19 +3,20 @@ import numpy as np -def rmsd(a, b): +def rmse(a, b): """ - Compute the root mean squared distance between two sets of coordinates + Compute the root mean squared error between two sets of pairwise displacements Args: - a: numpy array of positions, shape [N_atoms, 3] - b: numpy array of positions, shape [N_atoms, 3] + a: numpy array of pairwise displacements, shape [N_atoms, N_atoms, 3] + b: numpy array of pairwise displacements, shape [N_atoms, N_atoms, 3] """ - return np.sqrt(np.mean(np.sum((b - a)**2, axis=1))) + return np.sqrt(np.mean(np.sum((b - a) ** 2, axis=2))) -def filter_by_rmsd(coords, n=20): +def filter_by_rmse(coords, n=20): """ - From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum in-place RMSD. + From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSE. + We operate on pairwise distances so that the function is invariant to translation and rotation. Note: The Max-Min Diversity Problem is in general NP-hard. This algorithm generates a candidate solution to MMDP for these coords by assuming that the point 0 is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we shuffled the order of coords, we would likely get a different result. @@ -24,23 +25,48 @@ def filter_by_rmsd(coords, n=20): Note that this latter requirement shouldn't be a problem, specifically when dealing with IonSolvR data. n: number of most diverse coordinates to return """ - + pairwise_disps = [ + coord[np.newaxis, :, :] - coord[:, np.newaxis, :] for coord in coords + ] states = {0} - min_rmsds = np.array([rmsd(coords[0], coord) for coord in coords]) - for i in range(n - 1): + min_rmsds = np.array( + [rmse(pairwise_disps[0], pairwise_disp) for pairwise_disp in pairwise_disps] + ) + for _ in range(n - 1): best = np.argmax(min_rmsds) min_rmsds = np.minimum( min_rmsds, - np.array([rmsd(coords[best], coord) for coord in coords]), + np.array( + [ + rmse(pairwise_disps[best], pairwise_disp) + for pairwise_disp in pairwise_disps + ] + ), ) states.add(best) return [coords[i] for i in states] +def wrap_positions(positions, lattices): + """ + Wraps input positions based on periodic boundary conditions. + Args: + positions: numpy array of positions, shape [N_atoms, 3] + lattices: numpy array representing dimensions of simulation box, shape [1, 1, 3] + """ + displacements = positions[:, np.newaxis, :] - positions[np.newaxis, :, :] + idx = np.where(displacements > lattices / 2)[0] + dim = np.where(displacements > lattices / 2)[2] + if idx.shape[0] > 0: + positions[idx, dim] -= lattices[0, 0, dim] + return positions + + def reorient(box_dimensions, coords, nsolute, solute_natoms, solvent_natoms): """ This function is not currently used in the pdb-file based solvation analysis + TODO: remove once Evan clarifies """ transforms = [ From f0922575376b4d84804472908d5c4478b49bd6b0 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Wed, 15 May 2024 11:39:45 -0700 Subject: [PATCH 04/45] switch to kabsch rmsd --- electrolytes/solvation_shell_utils.py | 28 ++++++++------------------- 1 file changed, 8 insertions(+), 20 deletions(-) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 2c9aa32..e473575 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -1,22 +1,13 @@ import copy import itertools import numpy as np - - -def rmse(a, b): - """ - Compute the root mean squared error between two sets of pairwise displacements - Args: - a: numpy array of pairwise displacements, shape [N_atoms, N_atoms, 3] - b: numpy array of pairwise displacements, shape [N_atoms, N_atoms, 3] - """ - return np.sqrt(np.mean(np.sum((b - a) ** 2, axis=2))) +from rmsd import kabsch_rmsd def filter_by_rmse(coords, n=20): """ - From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSE. - We operate on pairwise distances so that the function is invariant to translation and rotation. + From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSD. + We use the Kabsch Algorithm (https://en.wikipedia.org/wiki/Kabsch_algorithm) to align coordinates based on rotation/translation before computing the RMSD. Note: The Max-Min Diversity Problem is in general NP-hard. This algorithm generates a candidate solution to MMDP for these coords by assuming that the point 0 is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we shuffled the order of coords, we would likely get a different result. @@ -25,22 +16,17 @@ def filter_by_rmse(coords, n=20): Note that this latter requirement shouldn't be a problem, specifically when dealing with IonSolvR data. n: number of most diverse coordinates to return """ - pairwise_disps = [ - coord[np.newaxis, :, :] - coord[:, np.newaxis, :] for coord in coords - ] + states = {0} min_rmsds = np.array( - [rmse(pairwise_disps[0], pairwise_disp) for pairwise_disp in pairwise_disps] + [kabsch_rmsd(coords[0], coord, translate=True) for coord in coords] ) for _ in range(n - 1): best = np.argmax(min_rmsds) min_rmsds = np.minimum( min_rmsds, np.array( - [ - rmse(pairwise_disps[best], pairwise_disp) - for pairwise_disp in pairwise_disps - ] + [kabsch_rmsd(coords[best], coord, translate=True) for coord in coords] ), ) states.add(best) @@ -54,6 +40,8 @@ def wrap_positions(positions, lattices): Args: positions: numpy array of positions, shape [N_atoms, 3] lattices: numpy array representing dimensions of simulation box, shape [1, 1, 3] + Returns: + numpy array of wrapped_positions, shape [N_atoms, 3] """ displacements = positions[:, np.newaxis, :] - positions[np.newaxis, :, :] idx = np.where(displacements > lattices / 2)[0] From 14749ae83aeebff6563b8a6c9703e2c69e13e32e Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Wed, 15 May 2024 11:41:39 -0700 Subject: [PATCH 05/45] add pdb file example --- .gitattributes | 2 ++ electrolytes/testfiles/water_nacl_example.pdb | 3 +++ 2 files changed, 5 insertions(+) create mode 100644 .gitattributes create mode 100644 electrolytes/testfiles/water_nacl_example.pdb diff --git a/.gitattributes b/.gitattributes new file mode 100644 index 0000000..e8f121c --- /dev/null +++ b/.gitattributes @@ -0,0 +1,2 @@ +.pdb filter=lfs diff=lfs merge=lfs -text +*.pdb filter=lfs diff=lfs merge=lfs -text diff --git a/electrolytes/testfiles/water_nacl_example.pdb b/electrolytes/testfiles/water_nacl_example.pdb new file mode 100644 index 0000000..e1b5161 --- /dev/null +++ b/electrolytes/testfiles/water_nacl_example.pdb @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:a05fdde7fac9c8675aa6c923101b443b6ed49135fe32fbb8cdbea6dd1ada5c63 +size 439168525 From 42806705e64fc86a11ce2f518234655f4f068b58 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Wed, 15 May 2024 15:11:13 -0700 Subject: [PATCH 06/45] add dependencies to setup --- electrolytes/solvation_shell_extract.py | 1 - setup.py | 11 ++++++++++- 2 files changed, 10 insertions(+), 2 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 88c3fd9..0920bb6 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -6,7 +6,6 @@ from collections import defaultdict import matplotlib.pyplot as plt import MDAnalysis as mda -import nglview as nv from solvation_analysis.solute import Solute from solvation_analysis._column_names import * from pymatgen.core.structure import Molecule diff --git a/setup.py b/setup.py index 27d4a54..c17fb66 100644 --- a/setup.py +++ b/setup.py @@ -12,6 +12,15 @@ description="Code for generating OMOL input configurations", url="http://github.com/Open-Catalyst-Project/om-data", packages=find_packages(), - install_requires=["ase", "quacc[sella]>=0.7.2"], + install_requires=[ + "ase", + "quacc[sella]>=0.7.2", + "numpy", + "tqdm", + "rmsd", + "MDAnalysis", + "pymatgen", + "solvation-analysis", + ], include_package_data=True, ) From 09031e290e43e0d42f2c2053905aa07092ea19ba Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Wed, 15 May 2024 15:27:46 -0700 Subject: [PATCH 07/45] rename from rmse to rmsd --- electrolytes/solvation_shell_extract.py | 4 ++-- electrolytes/solvation_shell_utils.py | 2 +- 2 files changed, 3 insertions(+), 3 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 0920bb6..e6007fe 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -9,7 +9,7 @@ from solvation_analysis.solute import Solute from solvation_analysis._column_names import * from pymatgen.core.structure import Molecule -from solvation_shell_utils import filter_by_rmse, wrap_positions +from solvation_shell_utils import filter_by_rmsd, wrap_positions logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) @@ -114,7 +114,7 @@ def extract_solvation_shells( # filter by number of atoms per shell selections_by_num_atoms = { - num_atoms: filter_by_rmse(shells_with_num_atoms, top_n) + num_atoms: filter_by_rmsd(shells_with_num_atoms, top_n) for num_atoms, shells_with_num_atoms in by_num_atoms.items() } diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index e473575..27af5f3 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -4,7 +4,7 @@ from rmsd import kabsch_rmsd -def filter_by_rmse(coords, n=20): +def filter_by_rmsd(coords, n=20): """ From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSD. We use the Kabsch Algorithm (https://en.wikipedia.org/wiki/Kabsch_algorithm) to align coordinates based on rotation/translation before computing the RMSD. From 70de4e1fdf54cf9f67842e2a5ac1f346b3358ccc Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Wed, 15 May 2024 15:47:04 -0700 Subject: [PATCH 08/45] random seed for rmsd set instead of always starting at 0, remove reorient function --- electrolytes/solvation_shell_extract.py | 5 ++- electrolytes/solvation_shell_utils.py | 50 +++---------------------- 2 files changed, 9 insertions(+), 46 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index e6007fe..49a6248 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -1,6 +1,7 @@ import os import logging import argparse +import random import numpy as np from tqdm import tqdm from collections import defaultdict @@ -11,8 +12,6 @@ from pymatgen.core.structure import Molecule from solvation_shell_utils import filter_by_rmsd, wrap_positions -logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) - def extract_solvation_shells( pdb_file_path: str, @@ -140,6 +139,8 @@ def extract_solvation_shells( if __name__ == "__main__": + logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) + random.seed(10) parser = argparse.ArgumentParser() parser.add_argument("--pdb_file_path", type=str, help="PDB trajectory file path") diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 27af5f3..f478aff 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -1,6 +1,7 @@ import copy import itertools import numpy as np +import random from rmsd import kabsch_rmsd @@ -9,7 +10,7 @@ def filter_by_rmsd(coords, n=20): From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSD. We use the Kabsch Algorithm (https://en.wikipedia.org/wiki/Kabsch_algorithm) to align coordinates based on rotation/translation before computing the RMSD. Note: The Max-Min Diversity Problem is in general NP-hard. This algorithm generates a candidate solution to MMDP for these coords - by assuming that the point 0 is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we shuffled the order of coords, we would likely get a different result. + by assuming that the random seed point is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we ran this function multiple times, we would get different results. Args: coords: list of np.ndarrays of atom coordinates. Must all have the same shape ([N_atoms, 3]), and must all reflect the same atom order! @@ -17,9 +18,10 @@ def filter_by_rmsd(coords, n=20): n: number of most diverse coordinates to return """ - states = {0} + seed_point = random.randint(0, len(coords) - 1) + states = {seed_point} min_rmsds = np.array( - [kabsch_rmsd(coords[0], coord, translate=True) for coord in coords] + [kabsch_rmsd(coords[seed_point], coord, translate=True) for coord in coords] ) for _ in range(n - 1): best = np.argmax(min_rmsds) @@ -48,44 +50,4 @@ def wrap_positions(positions, lattices): dim = np.where(displacements > lattices / 2)[2] if idx.shape[0] > 0: positions[idx, dim] -= lattices[0, 0, dim] - return positions - - -def reorient(box_dimensions, coords, nsolute, solute_natoms, solvent_natoms): - """ - This function is not currently used in the pdb-file based solvation analysis - TODO: remove once Evan clarifies - """ - - transforms = [ - np.array(x) * box_dimensions - for x in itertools.product([0, -1, 1], [0, -1, 1], [0, -1, 1]) - ] - - cog_solu = np.mean(coords[:solute_natoms], axis=0) - - n_solvents = int((len(coords) - nsolute * solute_natoms) / solvent_natoms) - - final_box = np.zeros(coords.shape) - final_box[: nsolute * solute_natoms] = coords[: nsolute * solute_natoms] - - for i in range(n_solvents): - min_dist = np.inf - best_coords = np.zeros((solvent_natoms, 3)) - - start_index = nsolute * solute_natoms + i * solvent_natoms - coords_i = coords[start_index : start_index + solvent_natoms] - assert len(coords_i) == solvent_natoms - - for transform in transforms: - coords_copy = copy.deepcopy(coords_i) - for i in range(solvent_natoms): - coords_copy[i] += transform - - cog_solv = np.mean(coords_copy, axis=0) - dist = np.linalg.norm(cog_solv - cog_solu) - if dist < min_dist: - min_dist = dist - best_coords = coords_copy - final_box[start_index : start_index + solvent_natoms] = best_coords - return final_box + return positions \ No newline at end of file From 3868637247b8b590597137aea18101a53b61db0c Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Thu, 16 May 2024 17:11:41 -0700 Subject: [PATCH 09/45] start adding support for multiatom solutes, not working yet --- electrolytes/run_extraction.sh | 20 +++++++++--------- electrolytes/solvation_shell_extract.py | 27 +++++++++++++++---------- 2 files changed, 26 insertions(+), 21 deletions(-) diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index b2d07cb..a0c7dca 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -2,18 +2,18 @@ #TODO: can we automatically extract the names of all the solute atoms from the PDB file so we don't have to re-run this command for each solute? # Run these scripts from om-data/electrolytes -python solvation_shell_extract.py --pdb_file_path 'testfiles/water_nacl_example.pdb' \ - --save_dir 'results' \ - --system_name 'NaCl_Water' \ - --solute_atom 'NA0' \ - --min_coord 2 \ - --max_coord 5 \ - --top_n 20 +# python solvation_shell_extract.py --pdb_file_path 'testfiles/al_clo4_example.pdb' \ +# --save_dir 'results' \ +# --system_name 'Al_ClO4' \ +# --solute_atoms 'AL0' \ +# --min_coord 2 \ +# --max_coord 5 \ +# --top_n 20 -python solvation_shell_extract.py --pdb_file_path 'testfiles/water_nacl_example.pdb' \ +python solvation_shell_extract.py --pdb_file_path 'testfiles/al_clo4_example.pdb' \ --save_dir 'results' \ - --system_name 'NaCl_Water' \ - --solute_atom 'CL0' \ + --system_name 'Al_ClO4' \ + --solute_atoms 'CL1' 'O00' 'O02' 'O03' 'O04' \ --min_coord 2 \ --max_coord 5 \ --top_n 20 \ No newline at end of file diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 49a6248..0c67df9 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -17,7 +17,7 @@ def extract_solvation_shells( pdb_file_path: str, save_dir: str, system_name: str, - solute_atom: str, + solute_atoms: str, min_coord: int, max_coord: int, top_n: int, @@ -36,9 +36,9 @@ def extract_solvation_shells( max_coord: Maximum coordination number to consider top_n: Number of snapshots to extract per coordination number. """ - + solute_atoms_name = ' '.join(solute_atoms) # Create save directory - os.makedirs(os.path.join(save_dir, system_name, solute_atom), exist_ok=True) + os.makedirs(os.path.join(save_dir, system_name, solute_atoms_name), exist_ok=True) # Initialize MDA Universe universe = mda.Universe(pdb_file_path) @@ -54,7 +54,9 @@ def extract_solvation_shells( lattices = np.array([a, b, c])[None][None] # Choose solute atom - solu = universe.select_atoms(f"name {solute_atom}") + # TODO: try to join multiple atoms in the same solute, doesn't currently work + query = ' or '.join(f'name {atom}' for atom in solute_atoms) + solu = universe.select_atoms(query) logging.info("Translating atoms to solute center of mass") for ts in tqdm(universe.trajectory): @@ -68,15 +70,17 @@ def extract_solvation_shells( solvent = universe.atoms - solu - solv_anal = Solute.from_atoms(solu, {"solvent": solvent}, solute_name=solute_atom) + solv_anal = Solute.from_atoms(solu, {"solvent": solvent}) # Identify the cutoff for the first solvation shell, based on the MD trajectory logging.info("Running solvation analysis") + + #this line fails (can't find the radius) solv_anal.run() # Plot the RDF solv_anal.plot_solvation_radius("solute", "solvent") - plt.savefig(os.path.join(save_dir, system_name, solute_atom, "solvation_rdf.png")) + plt.savefig(os.path.join(save_dir, system_name, solute_atoms_name, "solvation_rdf.png")) # There's probably a much faster way to do this # But for now, we're prototyping, so slow is okay @@ -89,7 +93,7 @@ def extract_solvation_shells( for c in range(min_coord, max_coord + 1): logging.info(f"Processing shells with coordination number {c}") os.makedirs( - os.path.join(save_dir, system_name, solute_atom, f"coord={c}"), + os.path.join(save_dir, system_name, solute_atoms_name, f"coord={c}"), exist_ok=True, ) shell_species = [] @@ -130,7 +134,7 @@ def extract_solvation_shells( os.path.join( save_dir, system_name, - solute_atom, + solute_atoms_name, f"coord={c}", f"size{shell_size}_selection{idx}.xyz", ), @@ -149,9 +153,10 @@ def extract_solvation_shells( "--system_name", type=str, help="Name of system used for directory naming" ) parser.add_argument( - "--solute_atom", + "--solute_atoms", type=str, - help="Which solute atom to extract solvation shells for", + nargs='+', + help="Which solute atom(s) to extract solvation shells for (accepts multiple values)", ) parser.add_argument( "--min_coord", type=int, help="Minimum shell coordination number to extract" @@ -172,7 +177,7 @@ def extract_solvation_shells( args.pdb_file_path, args.save_dir, args.system_name, - args.solute_atom, + args.solute_atoms, args.min_coord, args.max_coord, args.top_n, From 6b8e9a73fc1d4ba1f7d19032c2f283dfc18b109d Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Fri, 17 May 2024 11:08:11 -0700 Subject: [PATCH 10/45] fix star import, add al_cl04 test file --- electrolytes/.gitattributes | 1 + electrolytes/run_extraction.sh | 6 +++--- electrolytes/solvation_shell_extract.py | 2 +- electrolytes/testfiles/al_clo4_example.pdb | 3 +++ 4 files changed, 8 insertions(+), 4 deletions(-) create mode 100644 electrolytes/.gitattributes create mode 100644 electrolytes/testfiles/al_clo4_example.pdb diff --git a/electrolytes/.gitattributes b/electrolytes/.gitattributes new file mode 100644 index 0000000..515f1b0 --- /dev/null +++ b/electrolytes/.gitattributes @@ -0,0 +1 @@ +*pdb filter=lfs diff=lfs merge=lfs -text diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index a0c7dca..0d87f0f 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -10,10 +10,10 @@ # --max_coord 5 \ # --top_n 20 -python solvation_shell_extract.py --pdb_file_path 'testfiles/al_clo4_example.pdb' \ +python solvation_shell_extract.py --pdb_file_path 'testfiles/water_nacl_example.pdb' \ --save_dir 'results' \ - --system_name 'Al_ClO4' \ - --solute_atoms 'CL1' 'O00' 'O02' 'O03' 'O04' \ + --system_name 'NaCl' \ + --solute_atoms 'NA0' \ --min_coord 2 \ --max_coord 5 \ --top_n 20 \ No newline at end of file diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 0c67df9..532dca4 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -8,7 +8,7 @@ import matplotlib.pyplot as plt import MDAnalysis as mda from solvation_analysis.solute import Solute -from solvation_analysis._column_names import * +from solvation_analysis._column_names import FRAME, SOLUTE_IX from pymatgen.core.structure import Molecule from solvation_shell_utils import filter_by_rmsd, wrap_positions diff --git a/electrolytes/testfiles/al_clo4_example.pdb b/electrolytes/testfiles/al_clo4_example.pdb new file mode 100644 index 0000000..3e26fc8 --- /dev/null +++ b/electrolytes/testfiles/al_clo4_example.pdb @@ -0,0 +1,3 @@ +version https://git-lfs.github.com/spec/v1 +oid sha256:dcb21506af983f64edc67be0482c08fbcca06cfadb05c115c33de6e66ea46879 +size 676734725 From 88832da32e13f6969d55899ca54973056c03f880 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Fri, 17 May 2024 11:12:31 -0700 Subject: [PATCH 11/45] update extraction script to be the non-working Al_Cl04 one --- electrolytes/run_extraction.sh | 6 +++--- 1 file changed, 3 insertions(+), 3 deletions(-) diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index 0d87f0f..a0c7dca 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -10,10 +10,10 @@ # --max_coord 5 \ # --top_n 20 -python solvation_shell_extract.py --pdb_file_path 'testfiles/water_nacl_example.pdb' \ +python solvation_shell_extract.py --pdb_file_path 'testfiles/al_clo4_example.pdb' \ --save_dir 'results' \ - --system_name 'NaCl' \ - --solute_atoms 'NA0' \ + --system_name 'Al_ClO4' \ + --solute_atoms 'CL1' 'O00' 'O02' 'O03' 'O04' \ --min_coord 2 \ --max_coord 5 \ --top_n 20 \ No newline at end of file From 0af4830390ee94878bd51165abc981fbddffa877 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 20 May 2024 10:21:32 -0700 Subject: [PATCH 12/45] correct charge assignment --- electrolytes/run_extraction.sh | 6 +- electrolytes/solvation_shell_extract.py | 35 +- electrolytes/solvation_shell_utils.py | 47 +- electrolytes/testfiles/Al_Cl04/system.data | 41322 ++++++++++++++++ electrolytes/testfiles/NaCl/system.data | 3036 ++ electrolytes/testfiles/al_clo4_example.pdb | 3 - electrolytes/testfiles/water_nacl_example.pdb | 3 - 7 files changed, 44427 insertions(+), 25 deletions(-) create mode 100644 electrolytes/testfiles/Al_Cl04/system.data create mode 100644 electrolytes/testfiles/NaCl/system.data delete mode 100644 electrolytes/testfiles/al_clo4_example.pdb delete mode 100644 electrolytes/testfiles/water_nacl_example.pdb diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index a0c7dca..b2c10c7 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -10,10 +10,10 @@ # --max_coord 5 \ # --top_n 20 -python solvation_shell_extract.py --pdb_file_path 'testfiles/al_clo4_example.pdb' \ +python solvation_shell_extract.py --input_dir 'testfiles/NaCl' \ --save_dir 'results' \ - --system_name 'Al_ClO4' \ - --solute_atoms 'CL1' 'O00' 'O02' 'O03' 'O04' \ + --system_name 'NaCl' \ + --solute_atoms 'NA0' \ --min_coord 2 \ --max_coord 5 \ --top_n 20 \ No newline at end of file diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 532dca4..144e85e 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -10,11 +10,15 @@ from solvation_analysis.solute import Solute from solvation_analysis._column_names import FRAME, SOLUTE_IX from pymatgen.core.structure import Molecule -from solvation_shell_utils import filter_by_rmsd, wrap_positions +from solvation_shell_utils import ( + filter_by_rmsd, + wrap_positions, + extract_charges_from_lammps_file, +) def extract_solvation_shells( - pdb_file_path: str, + input_dir: str, save_dir: str, system_name: str, solute_atoms: str, @@ -36,11 +40,16 @@ def extract_solvation_shells( max_coord: Maximum coordination number to consider top_n: Number of snapshots to extract per coordination number. """ - solute_atoms_name = ' '.join(solute_atoms) + solute_atoms_name = " ".join(solute_atoms) # Create save directory os.makedirs(os.path.join(save_dir, system_name, solute_atoms_name), exist_ok=True) + # Read charges from LAMMPS file + lammps_file_path = os.path.join(input_dir, "system.data") + charges = extract_charges_from_lammps_file(lammps_file_path) + # Initialize MDA Universe + pdb_file_path = os.path.join(input_dir, "system_output.pdb") universe = mda.Universe(pdb_file_path) # Add PBC box @@ -55,7 +64,7 @@ def extract_solvation_shells( # Choose solute atom # TODO: try to join multiple atoms in the same solute, doesn't currently work - query = ' or '.join(f'name {atom}' for atom in solute_atoms) + query = " or ".join(f"name {atom}" for atom in solute_atoms) solu = universe.select_atoms(query) logging.info("Translating atoms to solute center of mass") @@ -75,12 +84,14 @@ def extract_solvation_shells( # Identify the cutoff for the first solvation shell, based on the MD trajectory logging.info("Running solvation analysis") - #this line fails (can't find the radius) + # this line fails (can't find the radius) solv_anal.run() # Plot the RDF solv_anal.plot_solvation_radius("solute", "solvent") - plt.savefig(os.path.join(save_dir, system_name, solute_atoms_name, "solvation_rdf.png")) + plt.savefig( + os.path.join(save_dir, system_name, solute_atoms_name, "solvation_rdf.png") + ) # There's probably a much faster way to do this # But for now, we're prototyping, so slow is okay @@ -129,7 +140,7 @@ def extract_solvation_shells( if shell_pos.shape[0] == shell_species.shape[0]: # Save shell as xyz file - mol = Molecule(shell_species, shell_pos, charge=-1) + mol = Molecule(shell_species, shell_pos, charge=round(sum(charges))) mol.to( os.path.join( save_dir, @@ -147,7 +158,11 @@ def extract_solvation_shells( random.seed(10) parser = argparse.ArgumentParser() - parser.add_argument("--pdb_file_path", type=str, help="PDB trajectory file path") + parser.add_argument( + "--input_dir", + type=str, + help="Path containing PDB trajectory and LAMMPS data files", + ) parser.add_argument("--save_dir", type=str, help="Path to save xyz files") parser.add_argument( "--system_name", type=str, help="Name of system used for directory naming" @@ -155,7 +170,7 @@ def extract_solvation_shells( parser.add_argument( "--solute_atoms", type=str, - nargs='+', + nargs="+", help="Which solute atom(s) to extract solvation shells for (accepts multiple values)", ) parser.add_argument( @@ -174,7 +189,7 @@ def extract_solvation_shells( args = parser.parse_args() extract_solvation_shells( - args.pdb_file_path, + args.input_dir, args.save_dir, args.system_name, args.solute_atoms, diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index f478aff..c6b9e96 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -1,11 +1,11 @@ -import copy -import itertools +import re import numpy as np import random +from typing import List from rmsd import kabsch_rmsd -def filter_by_rmsd(coords, n=20): +def filter_by_rmsd(coords: List[np.array], n: int = 20) -> List[np.array]: """ From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSD. We use the Kabsch Algorithm (https://en.wikipedia.org/wiki/Kabsch_algorithm) to align coordinates based on rotation/translation before computing the RMSD. @@ -13,9 +13,11 @@ def filter_by_rmsd(coords, n=20): by assuming that the random seed point is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we ran this function multiple times, we would get different results. Args: - coords: list of np.ndarrays of atom coordinates. Must all have the same shape ([N_atoms, 3]), and must all reflect the same atom order! + coords: list of np.arrays of atom coordinates. Must all have the same shape ([N_atoms, 3]), and must all reflect the same atom order! Note that this latter requirement shouldn't be a problem, specifically when dealing with IonSolvR data. n: number of most diverse coordinates to return + Returns: + list of np.arrays of diverse atom coordinates """ seed_point = random.randint(0, len(coords) - 1) @@ -36,7 +38,7 @@ def filter_by_rmsd(coords, n=20): return [coords[i] for i in states] -def wrap_positions(positions, lattices): +def wrap_positions(positions: np.array, lattices: np.array) -> np.array: """ Wraps input positions based on periodic boundary conditions. Args: @@ -50,4 +52,37 @@ def wrap_positions(positions, lattices): dim = np.where(displacements > lattices / 2)[2] if idx.shape[0] > 0: positions[idx, dim] -= lattices[0, 0, dim] - return positions \ No newline at end of file + return positions + + +def extract_charges_from_lammps_file(file_path: str) -> List[float]: + """ + Extracts partial charges of each atom from a LAMMPS file. + Args: + file_path (str): path to the LAMMPS file + Returns: + charges: list of partial charges of length N_atoms + """ + with open(file_path, "r") as file: + lines = file.readlines() + + atoms_section = False + charges = [] + first = False + for line in lines: + if "Atoms" in line: + atoms_section = True + first = True + continue + if atoms_section: + if line.strip() == "": + if not first: + atoms_section = False + continue + first = False + parts = re.split(r"\s+", line.strip()) + # Assuming the format is: atom-ID molecule-ID atom-type charge x y z + charge = float(parts[3]) + charges.append(charge) + + return charges diff --git a/electrolytes/testfiles/Al_Cl04/system.data b/electrolytes/testfiles/Al_Cl04/system.data new file mode 100644 index 0000000..12256fd --- /dev/null +++ b/electrolytes/testfiles/Al_Cl04/system.data @@ -0,0 +1,41322 @@ +LAMMPS Description + + 8352 atoms + 7514 bonds + 12396 angles + 10250 dihedrals + 2750 impropers + + 24 atom types + 21 bond types + 35 angle types + 41 dihedral types + 11 improper types + + -25.0 25.0 xlo xhi + -25.0 25.0 ylo yhi + -25.0 25.0 zlo zhi + +Masses + +1 26.98 # Al +2 35.45 # Cl_clo4 +3 15.99 # O_clo4 +4 12.011 # type1_c_unk_edadc +5 12.011 # type2_c_unk_edadc +6 14.007 # type3_n_unk_edadc +7 12.011 # type4_c_unk_edadc +8 12.011 # type5_c_unk_edadc +9 14.007 # type6_n_unk_edadc +10 12.011 # type7_c_unk_edadc +11 12.011 # type8_c_unk_edadc +12 1.008 # type9_h_unk_edadc +13 1.008 # type10_h_unk_edadc +14 1.008 # type11_h_unk_edadc +15 1.008 # type12_h_unk_edadc +16 1.008 # type13_h_unk_edadc +17 1.008 # type14_h_unk_edadc +18 1.008 # type15_h_unk_edadc +19 1.008 # type16_h_unk_edadc +20 1.008 # type17_h_unk_edadc +21 1.008 # type18_h_unk_edadc +22 1.008 # type19_h_unk_edadc +23 10.811 # B_bf4 +24 18.998 # F_bf4 + +Atoms # full + +1 1 1 3 -7.204 19.755 -21.856 +2 2 1 3 23.168 -3.343 -8.082 +3 3 1 3 23.621 12.904 10.468 +4 4 1 3 -16.795 -9.498 18.083 +5 5 1 3 15.765 -23.923 0.169 +6 6 1 3 -21.458 21.119 6.393 +7 7 1 3 -13.419 -17.066 -18.994 +8 8 1 3 20.466 21.953 -14.837 +9 9 1 3 -25.001 -17.544 13.528 +10 10 1 3 -6.004 -24.168 -19.141 +11 11 1 3 18.543 9.622 22.699 +12 12 1 3 8.915 -16.403 -17.862 +13 13 1 3 17.866 11.961 -11.363 +14 14 1 3 -15.707 3.777 14.652 +15 15 1 3 -10.975 17.089 -6.733 +16 16 1 3 1.57 -16.147 -8.451 +17 17 1 3 -11.514 4.837 -19.732 +18 18 1 3 -19.866 11.137 -13.842 +19 19 1 3 15.525 20.687 8.287 +20 20 1 3 6.47 -20.266 -0.656 +21 21 1 3 -15.468 -14.129 15.583 +22 22 1 3 4.515 -21.505 20.79 +23 23 1 3 -14.164 -16.197 3.985 +24 24 1 3 10.957 6.439 8.019 +25 25 1 3 4.863 13.271 11.474 +26 26 1 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b/electrolytes/testfiles/water_nacl_example.pdb deleted file mode 100644 index e1b5161..0000000 --- a/electrolytes/testfiles/water_nacl_example.pdb +++ /dev/null @@ -1,3 +0,0 @@ -version https://git-lfs.github.com/spec/v1 -oid sha256:a05fdde7fac9c8675aa6c923101b443b6ed49135fe32fbb8cdbea6dd1ada5c63 -size 439168525 From 30ed02c230e5a236bd33487c2b31c091f768dbf0 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Thu, 27 Jun 2024 10:00:25 -0700 Subject: [PATCH 13/45] trying to handle multi-atom solutes, committing before migrating to schrodinger --- electrolytes/README.md | 57 + electrolytes/run_extraction.sh | 18 +- electrolytes/solvation_shell_extract.py | 190 +- .../{Al_Cl04 => Al_ClO4}/system.data | 0 electrolytes/testfiles/LiPF6/system.data | 41220 ++++++++++++++++ electrolytes/utils.py | 13 + 6 files changed, 41426 insertions(+), 72 deletions(-) rename electrolytes/testfiles/{Al_Cl04 => Al_ClO4}/system.data (100%) create mode 100644 electrolytes/testfiles/LiPF6/system.data create mode 100644 electrolytes/utils.py diff --git a/electrolytes/README.md b/electrolytes/README.md index e69de29..5d5a445 100644 --- a/electrolytes/README.md +++ b/electrolytes/README.md @@ -0,0 +1,57 @@ +List of questions as of 5/30: + +1. Do we want to remove the other solutes (including counterion on the same solute) when doing the solvation analysis? +2. How to handle multiple solutes or solvents with the same atoms present? Can't just select by atom names + One Idea: Pass in a list of lists of solutes and solvents - how to automatically get this from the PDB or LAMMPS file? +3. How do we want to deal with coordination numbers? I.e. pick a defined min and max as we're doing currently, or pick the k most common coordination numbers? Or pick a set number from each type of coordination number? Over-sample the rare ones? +4. For the case of multiple solvents, not enough to split up shells by coordination number - need to also split up by number of each solvent. +5. What to do when it's only an ionic liquid (no solvent) + + +Notes from chatting with Evan: + +Maybe put ionic liquids on hold + +Focus on the case where we have one or more solutes and one or more solvents + +Compute average solvation radius over all atoms in the solute (or randomly sample a subset for larger solute molecules) + +Anything that isn't the solute under consideration needs to be defined as a separate solvent (with some cutoff to ensure that we don't have silly comparison e.g between two cations.) + +Save rdfs and rdf data/troughs, etc so that if needed, we can do a post-analysis with tabulaed radii + +For solvent-solvent interactions, try two approaches: +1. Same analysis code as with solutes, but just make the solvent a solute (may not work if there aren't clear RDFs for the solvent) +2. Pick random solvent molecules, pick a random radius with bounds determined by a solvent-dependent heuristic, sample shells, sort by composition, and pick most diverse + + + +Meeting on 6/7: + +Main problem with the current analysis pipeline is that there are different analysis approaches for low concentration, high concentration, ionic liquids, etc. Also unclear how to define radii for multi-atom solutes. This is going to be too slow. + +Maybe the simplest approach is to choose 2-3 heuristic radii (not system specific) around each solute and solvent and then bin them by composition/graph hash. + +How do we determine these radii? Go through a few sample pdb files with different cases (multi solute, multi solvent, ionic liquid, etc.) and then do some heuristic solvation analysis to find the radii. + +Question: when we expand a shell around a solute, if we run into another solute, do we also expand around that? Probably not needed because this will be captured in the next larger radius. + +Schrodinger has easy ways to do this. Sanjeev/Daniel sit down and work with Schrodinger to see if it solves all these problems. + +LAMMPS files from Muhammad need to have a mapping from atom to residue names and solute/solvent. Muhammad and Evan work on this together + + +Meeting of 6/11 with Daniel: +MGCF at Berkeley +Maestro for visualizing stuff + +Schrodinger easily accounts for different atom orderings (e.g permutations, etc.) and PBCs + + + + + + + + + diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index b2c10c7..7f555db 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -5,15 +5,23 @@ # python solvation_shell_extract.py --pdb_file_path 'testfiles/al_clo4_example.pdb' \ # --save_dir 'results' \ # --system_name 'Al_ClO4' \ -# --solute_atoms 'AL0' \ +# --solute_atoms 'C' \ # --min_coord 2 \ # --max_coord 5 \ # --top_n 20 -python solvation_shell_extract.py --input_dir 'testfiles/NaCl' \ +# python solvation_shell_extract.py --input_dir 'testfiles/LiPF6' \ +# --save_dir 'results' \ +# --system_name 'LiPF6' \ +# --solute_atoms 'P00' 'F01' 'F02' 'F03' 'F04' 'F05' 'F06' \ +# --min_coord 2 \ +# --max_coord 20 \ +# --top_n 20 + +python solvation_shell_extract.py --input_dir 'testfiles/Al_ClO4' \ --save_dir 'results' \ - --system_name 'NaCl' \ - --solute_atoms 'NA0' \ + --system_name 'Al_ClO4' \ + --solute_atoms 'CL1' 'O00' 'O02' 'O03' 'O04' \ --min_coord 2 \ - --max_coord 5 \ + --max_coord 20 \ --top_n 20 \ No newline at end of file diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 144e85e..7c8e986 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -4,6 +4,7 @@ import random import numpy as np from tqdm import tqdm +from typing import List from collections import defaultdict import matplotlib.pyplot as plt import MDAnalysis as mda @@ -15,13 +16,15 @@ wrap_positions, extract_charges_from_lammps_file, ) +from utils import parse_list_of_lists def extract_solvation_shells( input_dir: str, save_dir: str, system_name: str, - solute_atoms: str, + solute_atoms: List[str], + solvent_atoms: List[List[str]], min_coord: int, max_coord: int, top_n: int, @@ -32,12 +35,13 @@ def extract_solvation_shells( extract and save the top_n most diverse snapshots based on a RMSD criterion. Args: - pdb_file_path: Path to the PDB file containing the MD trajectory - save_dir: Directory in which to save extracted solvation shells - system_name: Name of the system - used for naming the save directory - solute_atom: Name (in the PDB file) of the solute atom type (e.g NA0) with which to perform the solvation analysis - min_coord: Minimum coordination number to consider - max_coord: Maximum coordination number to consider + input_dir: Path to 1) the PDB file containing the MD trajectory and 2) the LAMMPS file containing the initial structure (used to extract partial charges). + save_dir: Directory in which to save extracted solvation shells. + system_name: Name of the system - used for naming the save directory. + solute_atoms: List of names (in the PDB file) of the solute atom types (e.g NA0) with which to perform the solvation analysis. + solvent_atoms: List of names (in the PDB file) of the solvent atom types with which to perform the solvation analysis. + min_coord: Minimum coordination number to consider. + max_coord: Maximum coordination number to consider. top_n: Number of snapshots to extract per coordination number. """ solute_atoms_name = " ".join(solute_atoms) @@ -64,93 +68,138 @@ def extract_solvation_shells( # Choose solute atom # TODO: try to join multiple atoms in the same solute, doesn't currently work - query = " or ".join(f"name {atom}" for atom in solute_atoms) - solu = universe.select_atoms(query) + solute_query = " or ".join(f"name {atom}" for atom in solute_atoms) + solute = universe.select_atoms(solute_query) + # other_query = " or ".join(f"name {atom}" for atom in other_solute_atoms) + # other_solu = universe.select_atoms(other_query) logging.info("Translating atoms to solute center of mass") for ts in tqdm(universe.trajectory): ts.dimensions = universe.dimensions - solu_center = solu.center_of_mass(wrap=True) + solu_center = solute.center_of_mass(wrap=True) dim = ts.triclinic_dimensions box_center = np.sum(dim, axis=0) / 2 universe.atoms.translate(box_center - solu_center) universe.atoms.unwrap() - solvent = universe.atoms - solu + # TODO: need to remove the other components of the solute from the solvent atoms? Doesn't matter since the other solute atom won't be close? - solv_anal = Solute.from_atoms(solu, {"solvent": solvent}) + # This doesn't handle multiple solvents + solvent = ( + universe.atoms - solute + ) # TODO: might need to count anything other than the solute of interest as a potential solvent + # TODO: set an upper cutoff for solute-solvent interactions + + solute_name = "".join(atom for atom in solute_atoms) - # Identify the cutoff for the first solvation shell, based on the MD trajectory logging.info("Running solvation analysis") + # Identify the cutoff for the first solvation shell, based on the MD trajectory + + # discovered that the reason the analysis was failing was because the default cutoff region of 6.5 was too small for the Cl04 anion + kernel_kwargs = {"cutoff_region": (1.5, 8)} + solv_anal = Solute.from_atoms( + solute, + {"solvent": solvent}, + solute_name=solute_name, + kernel_kwargs=kernel_kwargs, + ) + # TODO: subsample fewer solutes to speed up the analysis + + solv_anal.run() # which solute's radii is this using? + + max_radii = 0 + max_name = "" + for solute_name in solv_anal.atom_solutes.keys(): + radii = solv_anal.atom_solutes[solute_name].radii["solvent"] + if radii > max_radii: + max_radii = radii + max_name = solute_name + + # TODO: what do we do with this max or mean radii? Can we need to use it to re-run the analysis? - # this line fails (can't find the radius) - solv_anal.run() + # except AssertionError: + # logging.info("Failed to automatically find the radius, trying again with a heuristic radius") + # heuristic_radii = 2.5 # TODO: add heuristic radii based on effective sizes of solute and solvent + # solv_anal = Solute.from_atoms(solu, {"solvent": solvent}, solute_name = solute_name, radii={'solvent': heuristic_radii}) + # solv_anal.run() # Plot the RDF - solv_anal.plot_solvation_radius("solute", "solvent") + solv_anal.plot_solvation_radius(max_name, "solvent") plt.savefig( os.path.join(save_dir, system_name, solute_atoms_name, "solvation_rdf.png") ) # There's probably a much faster way to do this # But for now, we're prototyping, so slow is okay + + # Store the solvation shells with different numbers of solvents (sorted from highest to lowest frequency) shells = dict() for j in solv_anal.speciation.speciation_fraction["solvent"]: shells[j] = solv_anal.speciation.get_shells({"solvent": j}) # Now let's try getting the most diverse structures for each particular coordination number # This is also a bit slow, particularly for the more common and/or larger solvent shells + + # TODO: instead of specifying a range of coordination numbers, we could specify the top n most common coordination numbers (but we also probably want to extract rare configurations) for c in range(min_coord, max_coord + 1): - logging.info(f"Processing shells with coordination number {c}") - os.makedirs( - os.path.join(save_dir, system_name, solute_atoms_name, f"coord={c}"), - exist_ok=True, - ) - shell_species = [] - shell_positions = [] - for index, _ in tqdm(shells[c].iterrows()): - ts = universe.trajectory[index[0]] - universe.atoms.unwrap() - shell = solv_anal.solvation_data.xs( - (index[0], index[1]), level=(FRAME, SOLUTE_IX) + if c in shells.keys(): + logging.info( + f"Processing {len(shells[c])} shells with coordination number {c}" ) - shell = solv_anal._df_to_atom_group(shell, solute_index=index[1]) - shell = shell.copy() - if len(shell.atoms.elements) > len(shell_species): - shell_species = shell.atoms.elements - - shell_positions.append(wrap_positions(shell.atoms.positions, lattices)) - - by_num_atoms = defaultdict(list) - for sps in shell_positions: - by_num_atoms[len(sps)].append(sps) - - # filter by number of atoms per shell - selections_by_num_atoms = { - num_atoms: filter_by_rmsd(shells_with_num_atoms, top_n) - for num_atoms, shells_with_num_atoms in by_num_atoms.items() - } - - for ( - shell_size, - shell_positions, - ) in selections_by_num_atoms.items(): # loop over sizes - for idx, shell_pos in enumerate(shell_positions): - if shell_pos.shape[0] == shell_species.shape[0]: - - # Save shell as xyz file - mol = Molecule(shell_species, shell_pos, charge=round(sum(charges))) - mol.to( - os.path.join( - save_dir, - system_name, - solute_atoms_name, - f"coord={c}", - f"size{shell_size}_selection{idx}.xyz", - ), - "xyz", - ) + os.makedirs( + os.path.join(save_dir, system_name, solute_atoms_name, f"coord={c}"), + exist_ok=True, + ) + shell_species = [] + shell_positions = [] + # Extract the shell positions + + for i, (index, _) in tqdm(enumerate(shells[c].iterrows())): + universe.atoms.unwrap() + frame, solute_idx = index + shell = solv_anal.solvation_data.xs( + (frame, solute_idx), level=(FRAME, SOLUTE_IX) + ) + shell = solv_anal._df_to_atom_group(shell, solute_index=index[1]) + # TODO: assertion that compositions/element orderings are the same + if len(shell.atoms.elements) > len(shell_species): + shell_species = shell.atoms.elements + shell_positions.append(wrap_positions(shell.atoms.positions, lattices)) + if i > 1000: # TODO: don't hardcode this + break + + by_num_atoms = defaultdict(list) + for sps in shell_positions: + by_num_atoms[len(sps)].append(sps) + + # filter by number of atoms per shell + selections_by_num_atoms = { + num_atoms: filter_by_rmsd(shells_with_num_atoms, top_n) + for num_atoms, shells_with_num_atoms in by_num_atoms.items() + } + + for ( + shell_size, + shell_positions, + ) in selections_by_num_atoms.items(): # loop over sizes + for idx, shell_pos in enumerate(shell_positions): + if shell_pos.shape[0] == shell_species.shape[0]: + + # Save shell as xyz file + mol = Molecule( + shell_species, shell_pos, charge=round(sum(charges)) + ) + mol.to( + os.path.join( + save_dir, + system_name, + solute_atoms_name, + f"coord={c}", + f"size{shell_size}_selection{idx}.xyz", + ), + "xyz", + ) if __name__ == "__main__": @@ -169,10 +218,16 @@ def extract_solvation_shells( ) parser.add_argument( "--solute_atoms", - type=str, - nargs="+", - help="Which solute atom(s) to extract solvation shells for (accepts multiple values)", + type=parse_list_of_lists, + help="Which solute atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", ) + + parser.add_argument( + "--solvent_atoms", + type=parse_list_of_lists, + help="Which solvent atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", + ) + parser.add_argument( "--min_coord", type=int, help="Minimum shell coordination number to extract" ) @@ -193,6 +248,7 @@ def extract_solvation_shells( args.save_dir, args.system_name, args.solute_atoms, + args.solvent_atoms, args.min_coord, args.max_coord, args.top_n, diff --git a/electrolytes/testfiles/Al_Cl04/system.data b/electrolytes/testfiles/Al_ClO4/system.data similarity index 100% rename from electrolytes/testfiles/Al_Cl04/system.data rename to electrolytes/testfiles/Al_ClO4/system.data diff --git a/electrolytes/testfiles/LiPF6/system.data b/electrolytes/testfiles/LiPF6/system.data new file mode 100644 index 0000000..cf3d649 --- /dev/null +++ b/electrolytes/testfiles/LiPF6/system.data @@ -0,0 +1,41220 @@ +LAMMPS Description + + 8198 atoms + 7486 bonds + 12772 angles + 9500 dihedrals + 3200 impropers + + 28 atom types + 25 bond types + 41 angle types + 38 dihedral types + 12 improper types + + -25.0 25.0 xlo xhi + -25.0 25.0 ylo yhi + -25.0 25.0 zlo zhi + +Masses + +1 6.94 # Li +2 30.974 # P +3 18.998 # F +4 12.011 # type1_c_unk_6dedc +5 12.011 # type2_c_unk_6dedc +6 15.999 # type3_o_unk_6dedc +7 12.011 # type4_c_unk_6dedc +8 15.999 # type5_o_unk_6dedc +9 15.999 # type6_o_unk_6dedc +10 1.008 # type7_h_unk_6dedc +11 1.008 # type8_h_unk_6dedc +12 1.008 # type9_h_unk_6dedc +13 1.008 # type10_h_unk_6dedc +14 12.011 # type1_c_unk_29441 +15 12.011 # type2_c_unk_29441 +16 15.999 # type3_o_unk_29441 +17 12.011 # type4_c_unk_29441 +18 15.999 # type5_o_unk_29441 +19 15.999 # type6_o_unk_29441 +20 12.011 # type7_c_unk_29441 +21 1.008 # type8_h_unk_29441 +22 1.008 # type9_h_unk_29441 +23 1.008 # type10_h_unk_29441 +24 1.008 # type11_h_unk_29441 +25 1.008 # type12_h_unk_29441 +26 1.008 # type13_h_unk_29441 +27 1.008 # type14_h_unk_29441 +28 1.008 # type15_h_unk_29441 + +Atoms # full + +1 1 1 1 -17.112 1.014 -10.684 +2 2 1 1 16.744 23.352 24.34 +3 3 1 1 16.354 -14.783 -22.587 +4 4 1 1 3.629 -17.789 8.111 +5 5 1 1 16.114 -11.644 22.39 +6 6 1 1 20.111 -5.014 10.978 +7 7 1 1 -24.872 21.712 10.467 +8 8 1 1 7.803 -18.98 11.202 +9 9 1 1 11.752 10.282 -10.223 +10 10 1 1 -20.568 -24.505 -12.628 +11 11 1 1 -4.766 12.416 9.784 +12 12 1 1 17.947 12.452 -12.752 +13 13 1 1 3.916 16.302 18.558 +14 14 1 1 -5.182 -8.247 20.824 +15 15 1 1 -9.895 9.552 -5.628 +16 16 1 1 -8.533 -24.503 -11.294 +17 17 1 1 15.222 16.523 10.679 +18 18 1 1 -18.019 -15.761 10.995 +19 19 1 1 -9.99 18.096 -19.117 +20 20 1 1 5.772 -21.091 -24.202 +21 21 1 1 12.356 -16.602 6.19 +22 22 1 1 -24.067 18.82 12.723 +23 23 1 1 16.572 -9.874 23.712 +24 24 1 1 -21.152 -18.543 0.425 +25 25 1 1 -21.419 -4.667 -6.187 +26 26 1 1 10.303 -5.172 -8.962 +27 27 1 1 -1.564 -16.437 15.776 +28 28 1 1 19.63 -1.072 21.626 +29 29 1 1 11.72 -18.152 1.625 +30 30 1 1 5.459 -4.437 5.955 +31 31 1 1 10.856 -10.262 -10.499 +32 32 1 1 -21.278 7.527 -9.654 +33 33 1 1 -1.718 11.312 18.874 +34 34 1 1 -6.572 -10.772 -6.861 +35 35 1 1 18.922 0.083 -21.528 +36 36 1 1 3.904 18.376 8.467 +37 37 1 1 22.861 11.3 24.169 +38 38 1 1 -14.191 -0.011 6.245 +39 39 1 1 -0.564 1.813 -12.566 +40 40 1 1 -24.495 8.619 8.739 +41 41 1 1 -2.134 20.555 6.462 +42 42 1 1 22.467 0.598 14.89 +43 43 1 1 -0.453 -4.061 8.706 +44 44 1 1 -6.201 -16.74 12.732 +45 45 1 1 -16.975 -21.913 -17.218 +46 46 1 1 14.444 -11.627 9.513 +47 47 1 1 5.082 21.954 7.41 +48 48 1 1 -4.349 -1.467 4.101 +49 49 1 1 -11.006 -19.906 23.792 +50 50 1 1 -4.693 16.592 16.777 +51 51 1 1 -18.242 10.701 23.417 +52 52 1 1 23.311 3.825 -7.514 +53 53 1 1 6.428 -13.215 7.679 +54 54 1 1 -24.918 -13.061 -8.023 +55 55 1 1 -11.26 -24.291 -13.228 +56 56 1 1 1.39 2.436 12.466 +57 57 1 1 24.195 6.707 -13.011 +58 58 1 1 -7.521 -23.034 -23.882 +59 59 1 1 -14.238 -6.94 2.437 +60 60 1 1 0.36 11.705 -1.895 +61 61 1 1 -11.458 -19.188 2.481 +62 62 1 1 22.846 21.454 0.892 +63 63 1 1 0.255 12.413 6.27 +64 64 1 1 21.787 22.177 -23.606 +65 65 1 1 -10.861 13.191 24.178 +66 66 1 1 -20.064 -8.625 7.204 +67 67 1 1 18.495 -20.945 19.86 +68 68 1 1 16.281 -2.404 -1.818 +69 69 1 1 8.048 19.285 -9.741 +70 70 1 1 24.098 23.818 -18.659 +71 71 1 1 12.557 23.839 -23.154 +72 72 1 1 -19.089 23.341 -2.119 +73 73 1 1 1.873 23.648 16.543 +74 74 1 1 16.234 14.768 -8.269 +75 75 1 1 6.513 9.844 21.162 +76 76 1 1 0.75 -20.676 15.765 +77 77 1 1 6.707 6.653 -8.208 +78 78 1 1 -23.723 4.35 7.531 +79 79 1 1 -11.21 11.302 4.221 +80 80 1 1 1.587 14.887 -9.068 +81 81 1 1 23.804 -9.764 2.622 +82 82 1 1 16.726 7.861 3.757 +83 83 1 1 0.44 21.031 -1.111 +84 84 1 1 4.144 4.32 -2.76 +85 85 1 1 -7.27 8.297 14.339 +86 86 1 1 21.533 -8.131 -19.667 +87 87 1 1 -5.159 3.018 -5.377 +88 88 1 1 -7.032 -16.792 22.109 +89 89 1 1 -22.768 23.315 12.743 +90 90 1 1 -9.642 17.461 -9.179 +91 91 1 1 19.349 -16.521 15.217 +92 92 1 1 -3.626 5.284 -23.581 +93 93 1 1 0.754 13.909 -12.583 +94 94 1 1 -11.341 -17.185 12.48 +95 95 1 1 -10.569 -15.024 1.671 +96 96 1 1 -6.37 5.004 7.493 +97 97 1 1 11.267 15.065 3.847 +98 98 1 1 0.346 22.835 -21.278 +99 99 1 1 -10.124 10.864 14.347 +100 100 1 1 -3.039 -3.915 -12.96 +101 101 1 1 3.746 -24.533 9.947 +102 102 1 1 -5.856 -12.923 -5.537 +103 103 1 1 -2.008 1.509 -22.576 +104 104 1 1 8.023 -0.742 16.48 +105 105 1 1 -18.962 -21.831 -6.124 +106 106 1 1 -25.0 1.913 12.018 +107 107 1 1 15.447 21.115 -18.002 +108 108 1 1 -23.411 16.248 -15.411 +109 109 1 1 -4.724 -2.555 11.294 +110 110 1 1 -19.625 13.062 -12.803 +111 111 1 1 -12.668 13.0 -22.559 +112 112 1 1 4.766 -5.473 -0.018 +113 113 1 1 -7.376 0.795 -1.565 +114 114 1 1 7.137 23.827 -5.527 +115 115 1 1 9.282 -24.879 -10.418 +116 116 1 1 -15.975 -0.847 15.781 +117 117 1 1 18.677 11.548 21.399 +118 118 1 1 21.644 -7.535 14.277 +119 119 1 1 12.304 -3.937 1.2 +120 120 1 1 -11.603 1.509 24.146 +121 121 1 1 9.78 -4.681 4.208 +122 122 1 1 1.079 21.208 -14.939 +123 123 1 1 -9.971 11.437 -17.683 +124 124 1 1 22.999 5.206 23.712 +125 125 1 1 2.629 22.838 3.451 +126 126 1 1 21.062 11.307 9.071 +127 127 1 1 -10.06 -17.594 4.978 +128 128 1 1 6.068 0.35 19.198 +129 129 1 1 -2.402 17.533 -19.795 +130 130 1 1 5.33 -10.267 -22.915 +131 131 1 1 -3.917 -9.652 11.83 +132 132 1 1 -13.291 -16.192 0.235 +133 133 1 1 1.4 15.847 23.329 +134 134 1 1 -3.4 16.919 -11.531 +135 135 1 1 -16.201 -1.406 23.623 +136 136 1 1 -9.355 -14.576 -8.069 +137 137 1 1 -20.592 9.087 9.359 +138 138 1 1 -2.844 -24.798 -11.562 +139 139 1 1 -23.095 -23.628 11.891 +140 140 1 1 15.363 24.401 6.149 +141 141 1 1 5.802 13.068 -10.602 +142 142 1 1 18.497 15.692 11.458 +143 143 1 1 -17.777 11.04 -23.174 +144 144 1 1 23.379 -3.145 23.326 +145 145 1 1 -16.375 24.629 -1.64 +146 146 1 1 -16.236 -13.842 15.305 +147 147 1 1 11.664 0.903 15.142 +148 148 1 1 -3.429 8.328 24.384 +149 149 1 1 -13.757 -19.385 -16.301 +150 150 1 1 -21.481 9.075 -20.44 +151 151 1 1 4.203 -9.846 7.171 +152 152 1 1 1.737 21.156 -21.562 +153 153 1 1 10.832 7.422 7.982 +154 154 1 1 1.362 12.362 -14.154 +155 155 1 1 17.465 15.823 -14.586 +156 156 1 1 18.72 3.116 -22.511 +157 157 1 1 1.679 -16.667 -3.555 +158 158 1 1 7.364 18.669 2.96 +159 159 1 1 10.567 7.593 12.336 +160 160 1 1 14.461 -22.558 -23.673 +161 161 1 1 5.296 4.454 7.697 +162 162 1 1 -20.39 -1.66 -6.64 +163 163 1 1 24.348 15.587 3.332 +164 164 1 1 -3.391 9.365 -10.599 +165 165 1 1 22.919 -12.367 -2.7 +166 166 1 1 14.607 4.145 13.327 +167 167 1 1 -10.315 8.263 7.577 +168 168 1 1 -1.269 5.778 -0.582 +169 169 1 1 -7.373 1.882 -24.481 +170 170 1 1 20.539 -17.516 1.895 +171 171 1 1 21.132 -6.727 -13.529 +172 172 1 1 5.459 13.51 -21.528 +173 173 1 1 0.461 13.783 8.184 +174 174 1 1 -6.602 17.739 -4.186 +175 175 1 1 -11.241 -9.124 -18.783 +176 176 1 1 -23.641 1.844 16.246 +177 177 1 1 -20.48 -10.014 18.401 +178 178 1 1 20.73 2.209 -20.557 +179 179 1 1 -4.216 14.902 20.216 +180 180 1 1 3.474 6.837 6.083 +181 181 1 1 3.921 15.11 -21.742 +182 182 2 1.34 11.935 8.055 -20.842 +183 182 3 -0.39 12.784 7.235 -19.66 +184 182 3 -0.39 11.087 8.876 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Error: {e}" + ) From 1c7fd1aa6e810fbbceb5d6a7a766088b9fb57c75 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 13:02:08 -0700 Subject: [PATCH 14/45] start schrodinger workflow --- .gitignore | 14 + electrolytes/example_for_sanjeev.py | 120 + electrolytes/run_extraction.sh | 25 +- electrolytes/solvation_shell_extract.py | 311 +- electrolytes/solvation_shell_extract_old.py | 255 + electrolytes/solvation_shell_utils.py | 153 +- electrolytes/testfiles/Al_ClO4/system.data | 41322 ------------------ electrolytes/testfiles/LiPF6/system.data | 41220 ----------------- electrolytes/testfiles/NaCl/system.data | 3036 -- electrolytes/utils.py | 13 - 10 files changed, 598 insertions(+), 85871 deletions(-) create mode 100644 electrolytes/example_for_sanjeev.py create mode 100644 electrolytes/solvation_shell_extract_old.py delete mode 100644 electrolytes/testfiles/Al_ClO4/system.data delete mode 100644 electrolytes/testfiles/LiPF6/system.data delete mode 100644 electrolytes/testfiles/NaCl/system.data delete mode 100644 electrolytes/utils.py diff --git a/.gitignore b/.gitignore index 264f1a8..c650265 100644 --- a/.gitignore +++ b/.gitignore @@ -112,3 +112,17 @@ Local # VS Code .vscode/ + +# testfiles +testfiles/ +testfiles_old/ +*mae + +# Schrodinger stuff +maestro_package/ + +# Jupyter Notebook +.ipynb_checkpoints/ +*ipynb + + diff --git a/electrolytes/example_for_sanjeev.py b/electrolytes/example_for_sanjeev.py new file mode 100644 index 0000000..cce420d --- /dev/null +++ b/electrolytes/example_for_sanjeev.py @@ -0,0 +1,120 @@ +from schrodinger.structure import StructureReader +from schrodinger.structutils import analyze +import json + +# Read a structure +st = StructureReader.read("thing.mae") + +# Read json metadat file +with open("thing.json") as f: + metadata = json.load(f) + +# Get a molecule number +res = next((res for res in st.residue if res.pdbres == "AAA "), None) +if res is None: + mol_num = 1 +else: + mol_num = res.molecule_number + +# Extract entire residues (can also say fillmol if you prefer) within 3 angstroms of molecule 1 +ats = set(analyze.evaluate_asl(st, f"fillres within 3 mol {mol_num}")) +mol_included = [mol_num] + + +def get_extra_solutes(st, ats, radius, res_names, mol_included): + """ + Gets the molecule numbers of solute molecules that are within the radius + and not already included. + """ + extras = [] + for at in ats: + if st.atom[at].molecule_number in mol_included: + continue + if any(res_name == st.atom[at].getResidue().pdbres for res_name in res_names): + extras.append(st.atom[at].molecule_number) + return extras + + +extras = get_extra_solutes(st, ats, 3, ["AAA ", "BBB "], mol_included) +while extras: + ats.update( + analyze.evaluate_asl( + st, f'fillres within 3 mol {",".join([str(i) for i in extras])}' + ) + ) + mol_included.extend(extras) + if len(ats) < 200: + extras = get_extra_solutes(st, ats, 3, ["AAA ", "BBB "], mol_included) + else: + break +st2 = st.extract(sorted(ats), copy_props=True) +st2.write("thing2.mae") + +# Now do a random water near the box edge, molecule 91 +# label the molecule so we can keep track +for at in st.molecule[91].atom: + at.property["i_m_label"] = 1 +ats = analyze.evaluate_asl(st, "fillres within 3 mol 91") +st2 = st.extract(ats, copy_props=True) +st2.write("thing3.mae") + +# Oh no! Our system is broken across the PBC boundary. Let's tell it to contract +# everthing to be centered on our molecule of interest (this will also handle if +# a molecule is split across a PBC) +from schrodinger.application.matsci import clusterstruct + +mol_ats = [at.index for at in st2.atom if at.property.pop("i_m_label", None) == 1] +clusterstruct.contract_structure2(st2, contract_on_atoms=mol_ats) +st2.write("thing3b.mae") + +# Suppose we have several structures and we want to group them by conformers +from schrodinger.comparison import are_conformers +from schrodinger.application.jaguar.utils import group_items + + +def get_env_of_mol(st, mol_idx, radius): + st_copy = st.copy() + for at in st_copy.molecule[mol_idx].atom: + at.property["i_m_label"] = 1 + ats = analyze.evaluate_asl(st_copy, f"fillres within {radius} mol {mol_idx}") + st2 = st_copy.extract(ats, copy_props=True) + mol_ats = [at.index for at in st2.atom if at.property.pop("i_m_label", None) == 1] + clusterstruct.contract_structure2(st2, contract_on_atoms=mol_ats) + return st2 + + +st_list = [get_env_of_mol(st, i, 3) for i in range(2, 100)] + +grouped_items = group_items(st_list, are_conformers) +# we now have lists of lists of structures where each list of structures are conformers of each other + +from schrodinger.comparison.atom_mapper import ConnectivityAtomMapper +from schrodinger.structutils import rmsd + + +def renumber_molecules_to_match(mol_list): + """ + Ensure that topologically equivalent sites are equivalently numbered + """ + mapper = ConnectivityAtomMapper(use_chirality=False) + atlist = range(1, mol_list[0].atom_total + 1) + renumbered_mols = [mol_list[0]] + for mol in mol_list[1:]: + _, r_mol = mapper.reorder_structures(mol_list[0], atlist, mol, atlist) + renumbered_mols.append(r_mol) + return renumbered_mols + + +# Now we have ensured that topologically related atoms are equivalently numbered (up to molecular symmetry) +grouped_items = [renumber_molecules_to_match(items) for items in grouped_items] + +# example grouping +group = grouped_items[1] +# Compare all atoms for RMSD (remember that Schrodinger atoms/molecules are 1-indexed +at_list = list(range(1, group[0].atom_total + 1)) +# Note that this function will translate/rotate all structures to align with the first one +# If this is not desired, run function on a copy, e.g. other.copy() +rmsds = [ + rmsd.superimpose(group[0], at_list, other, at_list, use_symmetry=True) + for other in group[1:] +] diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index 7f555db..fd2e72d 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -1,27 +1,8 @@ #!/bin/bash #TODO: can we automatically extract the names of all the solute atoms from the PDB file so we don't have to re-run this command for each solute? -# Run these scripts from om-data/electrolytes -# python solvation_shell_extract.py --pdb_file_path 'testfiles/al_clo4_example.pdb' \ -# --save_dir 'results' \ -# --system_name 'Al_ClO4' \ -# --solute_atoms 'C' \ -# --min_coord 2 \ -# --max_coord 5 \ -# --top_n 20 -# python solvation_shell_extract.py --input_dir 'testfiles/LiPF6' \ -# --save_dir 'results' \ -# --system_name 'LiPF6' \ -# --solute_atoms 'P00' 'F01' 'F02' 'F03' 'F04' 'F05' 'F06' \ -# --min_coord 2 \ -# --max_coord 20 \ -# --top_n 20 - -python solvation_shell_extract.py --input_dir 'testfiles/Al_ClO4' \ +$SCHRODINGER/run python3 solvation_shell_extract.py --input_dir 'testfiles/1' \ --save_dir 'results' \ - --system_name 'Al_ClO4' \ - --solute_atoms 'CL1' 'O00' 'O02' 'O03' 'O04' \ - --min_coord 2 \ - --max_coord 20 \ - --top_n 20 \ No newline at end of file + --system_name 'Li_BF4' + \ No newline at end of file diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 7c8e986..36a3c6e 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -1,205 +1,135 @@ -import os +from typing import List import logging -import argparse + +logging.basicConfig(level=logging.INFO) import random -import numpy as np +import os from tqdm import tqdm -from typing import List -from collections import defaultdict -import matplotlib.pyplot as plt -import MDAnalysis as mda -from solvation_analysis.solute import Solute -from solvation_analysis._column_names import FRAME, SOLUTE_IX -from pymatgen.core.structure import Molecule +import json +import argparse + +from schrodinger.structure import StructureReader +from schrodinger.structutils import analyze from solvation_shell_utils import ( + expand_shell, + renumber_molecules_to_match, filter_by_rmsd, - wrap_positions, - extract_charges_from_lammps_file, ) -from utils import parse_list_of_lists +from schrodinger.comparison import are_conformers +from schrodinger.application.jaguar.utils import group_with_comparison +from schrodinger.structutils import rmsd def extract_solvation_shells( input_dir: str, save_dir: str, system_name: str, - solute_atoms: List[str], - solvent_atoms: List[List[str]], - min_coord: int, - max_coord: int, + radii: List[float], top_n: int, ): """ Given a MD trajectory in a PDB file, perform a solvation analysis - on the specified solute to extract the first solvation shell. For each coordination number in the specified range, - extract and save the top_n most diverse snapshots based on a RMSD criterion. + on the specified solute to extract the first solvation shell. Args: input_dir: Path to 1) the PDB file containing the MD trajectory and 2) the LAMMPS file containing the initial structure (used to extract partial charges). save_dir: Directory in which to save extracted solvation shells. system_name: Name of the system - used for naming the save directory. - solute_atoms: List of names (in the PDB file) of the solute atom types (e.g NA0) with which to perform the solvation analysis. - solvent_atoms: List of names (in the PDB file) of the solvent atom types with which to perform the solvation analysis. - min_coord: Minimum coordination number to consider. - max_coord: Maximum coordination number to consider. - top_n: Number of snapshots to extract per coordination number. + radii: List of solvation shell radii to extract. + top_n: Number of snapshots to extract per topology. """ - solute_atoms_name = " ".join(solute_atoms) - # Create save directory - os.makedirs(os.path.join(save_dir, system_name, solute_atoms_name), exist_ok=True) - - # Read charges from LAMMPS file - lammps_file_path = os.path.join(input_dir, "system.data") - charges = extract_charges_from_lammps_file(lammps_file_path) - - # Initialize MDA Universe - pdb_file_path = os.path.join(input_dir, "system_output.pdb") - universe = mda.Universe(pdb_file_path) - - # Add PBC box - with open(pdb_file_path) as file: - dimension_lines = file.readlines()[1] - a = float(dimension_lines.split()[1]) - b = float(dimension_lines.split()[2]) - c = float(dimension_lines.split()[3]) - universe.dimensions = [a, b, c, 90, 90, 90] - - lattices = np.array([a, b, c])[None][None] - - # Choose solute atom - # TODO: try to join multiple atoms in the same solute, doesn't currently work - solute_query = " or ".join(f"name {atom}" for atom in solute_atoms) - solute = universe.select_atoms(solute_query) - # other_query = " or ".join(f"name {atom}" for atom in other_solute_atoms) - # other_solu = universe.select_atoms(other_query) - - logging.info("Translating atoms to solute center of mass") - for ts in tqdm(universe.trajectory): - ts.dimensions = universe.dimensions - solu_center = solute.center_of_mass(wrap=True) - dim = ts.triclinic_dimensions - box_center = np.sum(dim, axis=0) / 2 - universe.atoms.translate(box_center - solu_center) - - universe.atoms.unwrap() - - # TODO: need to remove the other components of the solute from the solvent atoms? Doesn't matter since the other solute atom won't be close? - - # This doesn't handle multiple solvents - solvent = ( - universe.atoms - solute - ) # TODO: might need to count anything other than the solute of interest as a potential solvent - # TODO: set an upper cutoff for solute-solvent interactions - - solute_name = "".join(atom for atom in solute_atoms) - - logging.info("Running solvation analysis") - # Identify the cutoff for the first solvation shell, based on the MD trajectory - - # discovered that the reason the analysis was failing was because the default cutoff region of 6.5 was too small for the Cl04 anion - kernel_kwargs = {"cutoff_region": (1.5, 8)} - solv_anal = Solute.from_atoms( - solute, - {"solvent": solvent}, - solute_name=solute_name, - kernel_kwargs=kernel_kwargs, - ) - # TODO: subsample fewer solutes to speed up the analysis - - solv_anal.run() # which solute's radii is this using? - - max_radii = 0 - max_name = "" - for solute_name in solv_anal.atom_solutes.keys(): - radii = solv_anal.atom_solutes[solute_name].radii["solvent"] - if radii > max_radii: - max_radii = radii - max_name = solute_name - - # TODO: what do we do with this max or mean radii? Can we need to use it to re-run the analysis? - - # except AssertionError: - # logging.info("Failed to automatically find the radius, trying again with a heuristic radius") - # heuristic_radii = 2.5 # TODO: add heuristic radii based on effective sizes of solute and solvent - # solv_anal = Solute.from_atoms(solu, {"solvent": solvent}, solute_name = solute_name, radii={'solvent': heuristic_radii}) - # solv_anal.run() - - # Plot the RDF - solv_anal.plot_solvation_radius(max_name, "solvent") - plt.savefig( - os.path.join(save_dir, system_name, solute_atoms_name, "solvation_rdf.png") - ) - # There's probably a much faster way to do this - # But for now, we're prototyping, so slow is okay - - # Store the solvation shells with different numbers of solvents (sorted from highest to lowest frequency) - shells = dict() - for j in solv_anal.speciation.speciation_fraction["solvent"]: - shells[j] = solv_anal.speciation.get_shells({"solvent": j}) - - # Now let's try getting the most diverse structures for each particular coordination number - # This is also a bit slow, particularly for the more common and/or larger solvent shells - - # TODO: instead of specifying a range of coordination numbers, we could specify the top n most common coordination numbers (but we also probably want to extract rare configurations) - for c in range(min_coord, max_coord + 1): - if c in shells.keys(): - logging.info( - f"Processing {len(shells[c])} shells with coordination number {c}" - ) - os.makedirs( - os.path.join(save_dir, system_name, solute_atoms_name, f"coord={c}"), - exist_ok=True, - ) - shell_species = [] - shell_positions = [] - # Extract the shell positions - - for i, (index, _) in tqdm(enumerate(shells[c].iterrows())): - universe.atoms.unwrap() - frame, solute_idx = index - shell = solv_anal.solvation_data.xs( - (frame, solute_idx), level=(FRAME, SOLUTE_IX) - ) - shell = solv_anal._df_to_atom_group(shell, solute_index=index[1]) - # TODO: assertion that compositions/element orderings are the same - if len(shell.atoms.elements) > len(shell_species): - shell_species = shell.atoms.elements - shell_positions.append(wrap_positions(shell.atoms.positions, lattices)) - if i > 1000: # TODO: don't hardcode this - break - - by_num_atoms = defaultdict(list) - for sps in shell_positions: - by_num_atoms[len(sps)].append(sps) - - # filter by number of atoms per shell - selections_by_num_atoms = { - num_atoms: filter_by_rmsd(shells_with_num_atoms, top_n) - for num_atoms, shells_with_num_atoms in by_num_atoms.items() - } - - for ( - shell_size, - shell_positions, - ) in selections_by_num_atoms.items(): # loop over sizes - for idx, shell_pos in enumerate(shell_positions): - if shell_pos.shape[0] == shell_species.shape[0]: - - # Save shell as xyz file - mol = Molecule( - shell_species, shell_pos, charge=round(sum(charges)) - ) - mol.to( - os.path.join( - save_dir, - system_name, - solute_atoms_name, - f"coord={c}", - f"size{shell_size}_selection{idx}.xyz", - ), - "xyz", + # Read a structure and metadata file + # TODO: add charges + logging.info("Reading structure and metadata files") + + # Read metadata + with open(os.path.join(input_dir, "metadata_system.json")) as f: + metadata = json.load(f) + + residue_to_species_and_type_mapping = { + k: (v1, v2) + for k, v1, v2 in zip( + metadata["residue"], metadata["species"], metadata["solute_or_solvent"] + ) + } + + solute_resnames = [ + k for k, v in residue_to_species_and_type_mapping.items() if v[1] == "solute" + ] + solvent_resnames = [ + k for k, v in residue_to_species_and_type_mapping.items() if v[1] == "solvent" + ] + + # Read a structure + structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) + + # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash + # Choose the N most diverse in each bin + # Repeat this for each solvent + logging.info("Extracting solvation shells from MD trajectory") + expanded_shells = [] + for i, st in tqdm(enumerate(structures)): # loop over timesteps + if i > 10: + break + + for residue, (species, _type) in residue_to_species_and_type_mapping.items(): + # TODO: instead loop over all solute residues + if _type == "solute" and species == "Li+": + # extract all atoms in this solute + solute_molecules = [ + res for res in st.residue if res.pdbres == f"{residue} " + ] + central_solute_nums = [mol.molecule_number for mol in solute_molecules] + # Extract solvation shells containing entire residues within 3 angstroms of each molecule + # if only part of a residue is within the radius, include the whole thing + shells = [ + set( + analyze.evaluate_asl( + st, f"fillres within {radii[0]} mol {mol_num}" ) + ) + for mol_num in central_solute_nums + ] + + # Now expand the shells + for shell, central_solute in zip(shells, central_solute_nums): + expanded_shell = expand_shell( + st, + shell, + central_solute, + radii[0], + solute_resnames, + max_shell_size=200, + ) + expanded_shells.append(expanded_shell) + + # Now compare the expanded shells and group them by similarity + # we will get lists of lists of shells where each list of structures are conformers of each other + logging.info("Grouping solvation shells by similarity") + grouped_shells = group_with_comparison(expanded_shells, are_conformers) + + # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) + grouped_shells = [renumber_molecules_to_match(items) for items in grouped_shells] + + # Now extract the top N most diverse shells from each group + logging.info("Extracting top N most diverse shells from each group") + final_shells = [] + # example grouping - set of structures + for shell_group in grouped_shells: + # group is a list of structures + import pdb + + pdb.set_trace() + top_n_structures = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(top_n_structures) + + # Save the final shells + logging.info("Saving final solvation shells") + save_path = os.path.join(save_dir, system_name) + os.makedirs(save_path, exist_ok=True) + for i, st in enumerate(final_shells): + st.write(os.path.join(save_path, f"shell_{i}.xyz")) if __name__ == "__main__": @@ -216,29 +146,19 @@ def extract_solvation_shells( parser.add_argument( "--system_name", type=str, help="Name of system used for directory naming" ) - parser.add_argument( - "--solute_atoms", - type=parse_list_of_lists, - help="Which solute atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", - ) parser.add_argument( - "--solvent_atoms", - type=parse_list_of_lists, - help="Which solvent atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", + "--radii", + type=list, + default=[3, 6], + help="List of solvation shell radii to extract", ) - parser.add_argument( - "--min_coord", type=int, help="Minimum shell coordination number to extract" - ) - parser.add_argument( - "--max_coord", type=int, help="Maximum shell coordination number to extract" - ) parser.add_argument( "--top_n", type=int, default=20, - help="Number of most diverse shells to extract per coordination number", + help="Number of most diverse shells to extract per topology", ) args = parser.parse_args() @@ -247,9 +167,6 @@ def extract_solvation_shells( args.input_dir, args.save_dir, args.system_name, - args.solute_atoms, - args.solvent_atoms, - args.min_coord, - args.max_coord, + args.radii, args.top_n, ) diff --git a/electrolytes/solvation_shell_extract_old.py b/electrolytes/solvation_shell_extract_old.py new file mode 100644 index 0000000..7c8e986 --- /dev/null +++ b/electrolytes/solvation_shell_extract_old.py @@ -0,0 +1,255 @@ +import os +import logging +import argparse +import random +import numpy as np +from tqdm import tqdm +from typing import List +from collections import defaultdict +import matplotlib.pyplot as plt +import MDAnalysis as mda +from solvation_analysis.solute import Solute +from solvation_analysis._column_names import FRAME, SOLUTE_IX +from pymatgen.core.structure import Molecule +from solvation_shell_utils import ( + filter_by_rmsd, + wrap_positions, + extract_charges_from_lammps_file, +) +from utils import parse_list_of_lists + + +def extract_solvation_shells( + input_dir: str, + save_dir: str, + system_name: str, + solute_atoms: List[str], + solvent_atoms: List[List[str]], + min_coord: int, + max_coord: int, + top_n: int, +): + """ + Given a MD trajectory in a PDB file, perform a solvation analysis + on the specified solute to extract the first solvation shell. For each coordination number in the specified range, + extract and save the top_n most diverse snapshots based on a RMSD criterion. + + Args: + input_dir: Path to 1) the PDB file containing the MD trajectory and 2) the LAMMPS file containing the initial structure (used to extract partial charges). + save_dir: Directory in which to save extracted solvation shells. + system_name: Name of the system - used for naming the save directory. + solute_atoms: List of names (in the PDB file) of the solute atom types (e.g NA0) with which to perform the solvation analysis. + solvent_atoms: List of names (in the PDB file) of the solvent atom types with which to perform the solvation analysis. + min_coord: Minimum coordination number to consider. + max_coord: Maximum coordination number to consider. + top_n: Number of snapshots to extract per coordination number. + """ + solute_atoms_name = " ".join(solute_atoms) + # Create save directory + os.makedirs(os.path.join(save_dir, system_name, solute_atoms_name), exist_ok=True) + + # Read charges from LAMMPS file + lammps_file_path = os.path.join(input_dir, "system.data") + charges = extract_charges_from_lammps_file(lammps_file_path) + + # Initialize MDA Universe + pdb_file_path = os.path.join(input_dir, "system_output.pdb") + universe = mda.Universe(pdb_file_path) + + # Add PBC box + with open(pdb_file_path) as file: + dimension_lines = file.readlines()[1] + a = float(dimension_lines.split()[1]) + b = float(dimension_lines.split()[2]) + c = float(dimension_lines.split()[3]) + universe.dimensions = [a, b, c, 90, 90, 90] + + lattices = np.array([a, b, c])[None][None] + + # Choose solute atom + # TODO: try to join multiple atoms in the same solute, doesn't currently work + solute_query = " or ".join(f"name {atom}" for atom in solute_atoms) + solute = universe.select_atoms(solute_query) + # other_query = " or ".join(f"name {atom}" for atom in other_solute_atoms) + # other_solu = universe.select_atoms(other_query) + + logging.info("Translating atoms to solute center of mass") + for ts in tqdm(universe.trajectory): + ts.dimensions = universe.dimensions + solu_center = solute.center_of_mass(wrap=True) + dim = ts.triclinic_dimensions + box_center = np.sum(dim, axis=0) / 2 + universe.atoms.translate(box_center - solu_center) + + universe.atoms.unwrap() + + # TODO: need to remove the other components of the solute from the solvent atoms? Doesn't matter since the other solute atom won't be close? + + # This doesn't handle multiple solvents + solvent = ( + universe.atoms - solute + ) # TODO: might need to count anything other than the solute of interest as a potential solvent + # TODO: set an upper cutoff for solute-solvent interactions + + solute_name = "".join(atom for atom in solute_atoms) + + logging.info("Running solvation analysis") + # Identify the cutoff for the first solvation shell, based on the MD trajectory + + # discovered that the reason the analysis was failing was because the default cutoff region of 6.5 was too small for the Cl04 anion + kernel_kwargs = {"cutoff_region": (1.5, 8)} + solv_anal = Solute.from_atoms( + solute, + {"solvent": solvent}, + solute_name=solute_name, + kernel_kwargs=kernel_kwargs, + ) + # TODO: subsample fewer solutes to speed up the analysis + + solv_anal.run() # which solute's radii is this using? + + max_radii = 0 + max_name = "" + for solute_name in solv_anal.atom_solutes.keys(): + radii = solv_anal.atom_solutes[solute_name].radii["solvent"] + if radii > max_radii: + max_radii = radii + max_name = solute_name + + # TODO: what do we do with this max or mean radii? Can we need to use it to re-run the analysis? + + # except AssertionError: + # logging.info("Failed to automatically find the radius, trying again with a heuristic radius") + # heuristic_radii = 2.5 # TODO: add heuristic radii based on effective sizes of solute and solvent + # solv_anal = Solute.from_atoms(solu, {"solvent": solvent}, solute_name = solute_name, radii={'solvent': heuristic_radii}) + # solv_anal.run() + + # Plot the RDF + solv_anal.plot_solvation_radius(max_name, "solvent") + plt.savefig( + os.path.join(save_dir, system_name, solute_atoms_name, "solvation_rdf.png") + ) + + # There's probably a much faster way to do this + # But for now, we're prototyping, so slow is okay + + # Store the solvation shells with different numbers of solvents (sorted from highest to lowest frequency) + shells = dict() + for j in solv_anal.speciation.speciation_fraction["solvent"]: + shells[j] = solv_anal.speciation.get_shells({"solvent": j}) + + # Now let's try getting the most diverse structures for each particular coordination number + # This is also a bit slow, particularly for the more common and/or larger solvent shells + + # TODO: instead of specifying a range of coordination numbers, we could specify the top n most common coordination numbers (but we also probably want to extract rare configurations) + for c in range(min_coord, max_coord + 1): + if c in shells.keys(): + logging.info( + f"Processing {len(shells[c])} shells with coordination number {c}" + ) + os.makedirs( + os.path.join(save_dir, system_name, solute_atoms_name, f"coord={c}"), + exist_ok=True, + ) + shell_species = [] + shell_positions = [] + # Extract the shell positions + + for i, (index, _) in tqdm(enumerate(shells[c].iterrows())): + universe.atoms.unwrap() + frame, solute_idx = index + shell = solv_anal.solvation_data.xs( + (frame, solute_idx), level=(FRAME, SOLUTE_IX) + ) + shell = solv_anal._df_to_atom_group(shell, solute_index=index[1]) + # TODO: assertion that compositions/element orderings are the same + if len(shell.atoms.elements) > len(shell_species): + shell_species = shell.atoms.elements + shell_positions.append(wrap_positions(shell.atoms.positions, lattices)) + if i > 1000: # TODO: don't hardcode this + break + + by_num_atoms = defaultdict(list) + for sps in shell_positions: + by_num_atoms[len(sps)].append(sps) + + # filter by number of atoms per shell + selections_by_num_atoms = { + num_atoms: filter_by_rmsd(shells_with_num_atoms, top_n) + for num_atoms, shells_with_num_atoms in by_num_atoms.items() + } + + for ( + shell_size, + shell_positions, + ) in selections_by_num_atoms.items(): # loop over sizes + for idx, shell_pos in enumerate(shell_positions): + if shell_pos.shape[0] == shell_species.shape[0]: + + # Save shell as xyz file + mol = Molecule( + shell_species, shell_pos, charge=round(sum(charges)) + ) + mol.to( + os.path.join( + save_dir, + system_name, + solute_atoms_name, + f"coord={c}", + f"size{shell_size}_selection{idx}.xyz", + ), + "xyz", + ) + + +if __name__ == "__main__": + logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) + random.seed(10) + + parser = argparse.ArgumentParser() + parser.add_argument( + "--input_dir", + type=str, + help="Path containing PDB trajectory and LAMMPS data files", + ) + parser.add_argument("--save_dir", type=str, help="Path to save xyz files") + parser.add_argument( + "--system_name", type=str, help="Name of system used for directory naming" + ) + parser.add_argument( + "--solute_atoms", + type=parse_list_of_lists, + help="Which solute atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", + ) + + parser.add_argument( + "--solvent_atoms", + type=parse_list_of_lists, + help="Which solvent atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", + ) + + parser.add_argument( + "--min_coord", type=int, help="Minimum shell coordination number to extract" + ) + parser.add_argument( + "--max_coord", type=int, help="Maximum shell coordination number to extract" + ) + parser.add_argument( + "--top_n", + type=int, + default=20, + help="Number of most diverse shells to extract per coordination number", + ) + + args = parser.parse_args() + + extract_solvation_shells( + args.input_dir, + args.save_dir, + args.system_name, + args.solute_atoms, + args.solvent_atoms, + args.min_coord, + args.max_coord, + args.top_n, + ) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index c6b9e96..ba122e0 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -1,11 +1,84 @@ import re import numpy as np import random -from typing import List -from rmsd import kabsch_rmsd +from typing import List, Callable +from schrodinger.structutils import analyze +from schrodinger.application.matsci import clusterstruct +from schrodinger.comparison import are_conformers +from schrodinger.application.jaguar.utils import group_with_comparison +from schrodinger.comparison.atom_mapper import ConnectivityAtomMapper +from schrodinger.structutils import rmsd +from schrodinger.structure import Structure -def filter_by_rmsd(coords: List[np.array], n: int = 20) -> List[np.array]: + +def rmsd_wrapper(st1: Structure, st2: Structure) -> float: + """ + Wrapper around Schrodinger's RMSD calculation function. + """ + assert ( + st1.atom_total == st2.atom_total + ), "Structures must have the same number of atoms for RMSD calculation" + at_list = list(range(1, st1.atom_total + 1)) + return rmsd.calculate_in_place_rmsd(st1, at_list, st2, at_list, use_symmetry=True) + + +def expand_shell( + st: Structure, + shell_ats: List[int], + central_solute: int, + radius: float, + solute_res_names: List[str], + max_shell_size: int = 200, +) -> Structure: + """ + Expands a solvation shell. If there are any (non-central) solutes present in the shell, + recursively include shells around those solutes. + First, gets the molecule numbers of solute molecules that are within the radius + and not already expanded around. Then, continuously expand around them as long as we don't hit an atom limit. + Args: + st: Entire structure from the PDB file + shell_ats: Set of atoms in a shell (1-indexed) + central_solute: Index of the central solute atom in the shell + radius: Solvation radius (Angstroms) to consider + solute_res_names: List of residue names that correspond to solute atoms in the simulation + max_shell_size: Maximum size (in atoms) of the expanded shell + Returns: + Structure object containing the expanded solvation shell + """ + solutes_included = set([central_solute]) + while len(shell_ats) < max_shell_size: + new_solutes = set() + for at in shell_ats: + # atom is part of a non-central solute molecule - should expand the shell + if ( + st.atom[at].molecule_number not in solutes_included + and st.atom[at].getResidue().pdbres in solute_res_names + ): + new_solutes.add(st.atom[at].molecule_number) + + if new_solutes: + # add entire residues within solvation shell radius of any extra solute atoms + shell_ats.update( + analyze.evaluate_asl( + st, + f'fillres within {radius} mol {",".join([str(i) for i in new_solutes])}', + ) + ) + solutes_included.update(new_solutes) + else: + break + + final_structure = st.extract(sorted(shell_ats), copy_props=True) + # contract everthing to be centered on our molecule of interest + # (this will also handle if a molecule is split across a PBC) + # clusterstruct.contract_structure2( + # final_structure, contract_on_atoms=[central_solute] + # ) + return final_structure + + +def filter_by_rmsd(shells: List[Structure], n: int = 20) -> List[Structure]: """ From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSD. We use the Kabsch Algorithm (https://en.wikipedia.org/wiki/Kabsch_algorithm) to align coordinates based on rotation/translation before computing the RMSD. @@ -13,76 +86,34 @@ def filter_by_rmsd(coords: List[np.array], n: int = 20) -> List[np.array]: by assuming that the random seed point is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we ran this function multiple times, we would get different results. Args: - coords: list of np.arrays of atom coordinates. Must all have the same shape ([N_atoms, 3]), and must all reflect the same atom order! - Note that this latter requirement shouldn't be a problem, specifically when dealing with IonSolvR data. - n: number of most diverse coordinates to return + shell: List of Schrodinger structure objects containing solvation shells + n: number of most diverse shells to return Returns: - list of np.arrays of diverse atom coordinates + List of n Schrodinger structures that are the most diverse in terms of minimum RMSD """ - seed_point = random.randint(0, len(coords) - 1) + seed_point = random.randint(0, len(shells) - 1) states = {seed_point} - min_rmsds = np.array( - [kabsch_rmsd(coords[seed_point], coord, translate=True) for coord in coords] - ) + min_rmsds = np.array([rmsd_wrapper(shells[seed_point], shell) for shell in shells]) for _ in range(n - 1): best = np.argmax(min_rmsds) min_rmsds = np.minimum( min_rmsds, - np.array( - [kabsch_rmsd(coords[best], coord, translate=True) for coord in coords] - ), + np.array([rmsd_wrapper(shells[best], shell) for shell in shells]), ) states.add(best) - return [coords[i] for i in states] + return [shells[i] for i in states] -def wrap_positions(positions: np.array, lattices: np.array) -> np.array: - """ - Wraps input positions based on periodic boundary conditions. - Args: - positions: numpy array of positions, shape [N_atoms, 3] - lattices: numpy array representing dimensions of simulation box, shape [1, 1, 3] - Returns: - numpy array of wrapped_positions, shape [N_atoms, 3] +def renumber_molecules_to_match(mol_list): """ - displacements = positions[:, np.newaxis, :] - positions[np.newaxis, :, :] - idx = np.where(displacements > lattices / 2)[0] - dim = np.where(displacements > lattices / 2)[2] - if idx.shape[0] > 0: - positions[idx, dim] -= lattices[0, 0, dim] - return positions - - -def extract_charges_from_lammps_file(file_path: str) -> List[float]: + Ensure that topologically equivalent sites are equivalently numbered """ - Extracts partial charges of each atom from a LAMMPS file. - Args: - file_path (str): path to the LAMMPS file - Returns: - charges: list of partial charges of length N_atoms - """ - with open(file_path, "r") as file: - lines = file.readlines() - - atoms_section = False - charges = [] - first = False - for line in lines: - if "Atoms" in line: - atoms_section = True - first = True - continue - if atoms_section: - if line.strip() == "": - if not first: - atoms_section = False - continue - first = False - parts = re.split(r"\s+", line.strip()) - # Assuming the format is: atom-ID molecule-ID atom-type charge x y z - charge = float(parts[3]) - charges.append(charge) - - return charges + mapper = ConnectivityAtomMapper(use_chirality=False) + atlist = range(1, mol_list[0].atom_total + 1) + renumbered_mols = [mol_list[0]] + for mol in mol_list[1:]: + _, r_mol = mapper.reorder_structures(mol_list[0], atlist, mol, atlist) + renumbered_mols.append(r_mol) + return renumbered_mols diff --git a/electrolytes/testfiles/Al_ClO4/system.data b/electrolytes/testfiles/Al_ClO4/system.data deleted file mode 100644 index 12256fd..0000000 --- a/electrolytes/testfiles/Al_ClO4/system.data +++ /dev/null @@ -1,41322 +0,0 @@ -LAMMPS Description - - 8352 atoms - 7514 bonds - 12396 angles - 10250 dihedrals - 2750 impropers - - 24 atom types - 21 bond types - 35 angle types - 41 dihedral types - 11 improper types - - -25.0 25.0 xlo xhi - -25.0 25.0 ylo yhi - -25.0 25.0 zlo zhi - -Masses - -1 26.98 # Al -2 35.45 # Cl_clo4 -3 15.99 # O_clo4 -4 12.011 # type1_c_unk_edadc -5 12.011 # type2_c_unk_edadc -6 14.007 # type3_n_unk_edadc -7 12.011 # type4_c_unk_edadc -8 12.011 # type5_c_unk_edadc -9 14.007 # type6_n_unk_edadc -10 12.011 # type7_c_unk_edadc -11 12.011 # type8_c_unk_edadc -12 1.008 # type9_h_unk_edadc -13 1.008 # type10_h_unk_edadc -14 1.008 # type11_h_unk_edadc -15 1.008 # type12_h_unk_edadc -16 1.008 # type13_h_unk_edadc -17 1.008 # type14_h_unk_edadc -18 1.008 # type15_h_unk_edadc -19 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13.454 -1815 481 3 -0.4569 16.905 -14.908 12.787 -1816 481 3 -0.4569 14.676 -14.231 12.872 -1817 481 3 -0.4569 15.806 -14.775 14.839 -1818 482 2 0.8276 20.357 3.346 19.094 -1819 482 3 -0.4569 21.218 4.373 18.601 -1820 482 3 -0.4569 22.549 3.869 18.493 -1821 482 3 -0.4569 20.763 4.798 17.316 -1822 482 3 -0.4569 21.2 5.481 19.503 -1823 483 2 0.8276 -24.68 13.07 13.931 -1824 483 3 -0.4569 -23.891 12.205 13.114 -1825 483 3 -0.4569 -24.268 12.366 11.746 -1826 483 3 -0.4569 -22.51 12.534 13.268 -1827 483 3 -0.4569 -24.105 10.85 13.51 -1828 484 2 0.8276 14.804 1.478 20.749 -1829 484 3 -0.4569 14.909 2.479 19.736 -1830 484 3 -0.4569 15.539 1.923 18.581 -1831 484 3 -0.4569 13.605 2.944 19.389 -1832 484 3 -0.4569 15.69 3.57 20.224 -1833 485 2 0.8276 5.209 17.502 1.666 -1834 485 3 -0.4569 6.304 17.201 0.801 -1835 485 3 -0.4569 7.463 16.91 1.583 -1836 485 3 -0.4569 5.977 16.067 -0.004 -1837 485 3 -0.4569 6.568 18.323 -0.041 -1838 486 2 0.8276 7.886 15.936 -3.562 -1839 486 3 -0.4569 7.829 15.568 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-18.955 -1864 491 3 -0.4569 21.356 -14.344 -20.207 -1865 491 3 -0.4569 22.009 -15.604 -20.054 -1866 491 3 -0.4569 20.015 -14.554 -20.649 -1867 491 3 -0.4569 22.058 -13.559 -21.171 -1868 492 2 0.8276 11.538 0.874 -10.319 -1869 492 3 -0.4569 11.625 0.852 -8.894 -1870 492 3 -0.4569 10.507 0.143 -8.36 -1871 492 3 -0.4569 12.833 0.201 -8.501 -1872 492 3 -0.4569 11.621 2.191 -8.397 -1873 493 2 0.8276 23.314 -20.503 8.11 -1874 493 3 -0.4569 23.394 -19.542 9.163 -1875 493 3 -0.4569 24.684 -19.608 9.772 -1876 493 3 -0.4569 23.186 -18.234 8.63 -1877 493 3 -0.4569 22.392 -19.823 10.141 -1878 494 2 0.8276 5.003 -0.072 -23.447 -1879 494 3 -0.4569 4.607 0.859 -22.44 -1880 494 3 -0.4569 4.574 2.175 -22.994 -1881 494 3 -0.4569 3.308 0.514 -21.958 -1882 494 3 -0.4569 5.542 0.82 -21.362 -1883 495 2 0.8276 -10.595 0.189 19.09 -1884 495 3 -0.4569 -10.129 0.952 17.977 -1885 495 3 -0.4569 -10.084 2.334 18.332 -1886 495 3 -0.4569 -8.821 0.512 17.611 -1887 495 3 -0.4569 -11.018 0.774 16.873 -1888 496 2 0.8276 -22.292 6.902 13.349 -1889 496 3 -0.4569 -22.758 5.597 13.692 -1890 496 3 -0.4569 -22.102 4.627 12.874 -1891 496 3 -0.4569 -22.469 5.334 15.065 -1892 496 3 -0.4569 -24.167 5.524 13.478 -1893 497 2 0.8276 16.366 -23.335 15.775 -1894 497 3 -0.4569 17.636 -23.235 15.13 -1895 497 3 -0.4569 17.514 -23.649 13.769 -1896 497 3 -0.4569 18.088 -21.882 15.177 -1897 497 3 -0.4569 18.577 -24.075 15.8 -1898 498 2 0.8276 7.898 5.897 -23.817 -1899 498 3 -0.4569 8.082 4.618 -23.211 -1900 498 3 -0.4569 7.981 3.599 -24.206 -1901 498 3 -0.4569 9.373 4.562 -22.603 -1902 498 3 -0.4569 7.078 4.414 -22.217 -1903 499 2 0.8276 22.097 -9.472 16.952 -1904 499 3 -0.4569 22.977 -10.587 17.095 -1905 499 3 -0.4569 22.81 -11.471 15.987 -1906 499 3 -0.4569 24.327 -10.125 17.135 -1907 499 3 -0.4569 22.674 -11.279 18.306 -1908 500 2 0.8276 -24.935 22.246 5.174 -1909 500 3 -0.4569 -23.905 22.25 6.163 -1910 500 3 -0.4569 -22.696 22.751 5.59 -1911 500 3 -0.4569 -24.295 23.084 7.254 -1912 500 3 -0.4569 -23.692 20.919 6.633 -1913 501 2 0.8276 14.285 -22.89 -1.637 -1914 501 3 -0.4569 14.555 -21.59 -1.11 -1915 501 3 -0.4569 14.364 -21.601 0.305 -1916 501 3 -0.4569 15.904 -21.229 -1.405 -1917 501 3 -0.4569 13.667 -20.643 -1.703 -1918 502 2 0.8276 3.374 25.0 -13.823 -1919 502 3 -0.4569 4.148 24.176 -12.952 -1920 502 3 -0.4569 5.042 23.373 -13.724 -1921 502 3 -0.4569 4.899 25.0 -12.06 -1922 502 3 -0.4569 3.278 23.329 -12.2 -1923 503 2 0.8276 24.332 19.362 -14.146 -1924 503 3 -0.4569 23.894 20.655 -14.565 -1925 503 3 -0.4569 23.381 21.371 -13.442 -1926 503 3 -0.4569 24.995 21.372 -15.124 -1927 503 3 -0.4569 22.869 20.513 -15.549 -1928 504 2 0.8276 -16.854 -24.144 -21.79 -1929 504 3 -0.4569 -15.684 -23.33 -21.705 -1930 504 3 -0.4569 -14.993 -23.614 -20.488 -1931 504 3 -0.4569 -14.828 -23.61 -22.813 -1932 504 3 -0.4569 -16.059 -21.953 -21.728 -1933 505 2 0.8276 0.56 20.746 -13.863 -1934 505 3 -0.4569 1.318 21.323 -14.926 -1935 505 3 -0.4569 2.662 20.845 -14.868 -1936 505 3 -0.4569 0.737 20.957 -16.178 -1937 505 3 -0.4569 1.313 22.745 -14.797 -1938 506 2 0.8276 -4.314 -0.23 -16.447 -1939 506 3 -0.4569 -3.199 -1.112 -16.579 -1940 506 3 -0.4569 -2.753 -1.117 -17.935 -1941 506 3 -0.4569 -2.139 -0.67 -15.731 -1942 506 3 -0.4569 -3.591 -2.433 -16.203 -1943 507 2 0.8276 4.178 -17.452 11.014 -1944 507 3 -0.4569 4.522 -18.747 11.508 -1945 507 3 -0.4569 5.792 -18.688 12.157 -1946 507 3 -0.4569 3.53 -19.18 12.44 -1947 507 3 -0.4569 4.587 -19.669 10.419 -1948 508 2 0.8276 -15.92 1.723 13.62 -1949 508 3 -0.4569 -16.264 0.454 14.178 -1950 508 3 -0.4569 -16.122 -0.559 13.181 -1951 508 3 -0.4569 -15.397 0.166 15.275 -1952 508 3 -0.4569 -17.616 0.486 14.634 -1953 509 2 0.8276 1.657 -14.966 20.349 -1954 509 3 -0.4569 0.738 -15.667 19.512 -1955 509 3 -0.4569 1.238 -16.978 19.247 -1956 509 3 -0.4569 -0.526 -15.764 20.17 -1957 509 3 -0.4569 0.581 -14.96 18.281 -1958 510 2 0.8276 8.682 17.649 -20.766 -1959 510 3 -0.4569 8.7 16.247 -20.5 -1960 510 3 -0.4569 7.896 15.568 -21.465 -1961 510 3 -0.4569 10.042 15.765 -20.576 -1962 510 3 -0.4569 8.18 16.004 -19.193 -1963 511 2 0.8276 -5.672 -5.767 -13.591 -1964 511 3 -0.4569 -5.698 -4.669 -14.503 -1965 511 3 -0.4569 -4.824 -3.641 -14.037 -1966 511 3 -0.4569 -5.269 -5.111 -15.791 -1967 511 3 -0.4569 -7.028 -4.158 -14.594 -1968 512 2 0.8276 13.6 -3.607 -5.383 -1969 512 3 -0.4569 14.014 -2.328 -5.865 -1970 512 3 -0.4569 13.837 -2.272 -7.281 -1971 512 3 -0.4569 13.227 -1.31 -5.247 -1972 512 3 -0.4569 15.391 -2.124 -5.549 -1973 513 2 0.8276 -13.155 3.824 16.587 -1974 513 3 -0.4569 -13.064 3.659 18.003 -1975 513 3 -0.4569 -11.904 4.336 18.488 -1976 513 3 -0.4569 -14.228 4.208 18.621 -1977 513 3 -0.4569 -12.969 2.269 18.314 -1978 514 2 0.8276 2.568 2.871 22.27 -1979 514 3 -0.4569 1.276 2.31 22.037 -1980 514 3 -0.4569 0.514 3.193 21.215 -1981 514 3 -0.4569 1.416 1.05 21.38 -1982 514 3 -0.4569 0.606 2.124 23.284 -1983 515 2 0.8276 13.96 0.057 11.53 -1984 515 3 -0.4569 13.341 -0.873 12.42 -1985 515 3 -0.4569 12.861 -1.995 11.679 -1986 515 3 -0.4569 14.296 -1.314 13.385 -1987 515 3 -0.4569 12.248 -0.239 13.085 -1988 516 2 0.8276 25.015 -15.668 11.766 -1989 516 3 -0.4569 23.729 -15.644 12.386 -1990 516 3 -0.4569 23.064 -14.425 12.055 -1991 516 3 -0.4569 22.956 -16.749 11.92 -1992 516 3 -0.4569 23.883 -15.732 13.803 -1993 517 2 0.8276 -8.614 14.48 -16.107 -1994 517 3 -0.4569 -7.551 13.587 -15.774 -1995 517 3 -0.4569 -6.312 14.298 -15.778 -1996 517 3 -0.4569 -7.78 13.038 -14.476 -1997 517 3 -0.4569 -7.496 12.533 -16.735 -1998 518 2 0.8276 6.66 -21.983 20.897 -1999 518 3 -0.4569 6.735 -22.964 19.862 -2000 518 3 -0.4569 5.746 -23.97 20.086 -2001 518 3 -0.4569 6.502 -22.341 18.599 -2002 518 3 -0.4569 8.031 -23.562 19.867 -2003 519 2 0.8276 2.344 5.621 -4.008 -2004 519 3 -0.4569 1.446 6.731 -3.973 -2005 519 3 -0.4569 0.527 6.635 -5.061 -2006 519 3 -0.4569 0.726 6.721 -2.74 -2007 519 3 -0.4569 2.188 7.946 -4.082 -2008 520 2 0.8276 15.576 -9.867 -4.042 -2009 520 3 -0.4569 14.6 -9.075 -4.719 -2010 520 3 -0.4569 14.514 -7.792 -4.099 -2011 520 3 -0.4569 14.979 -8.919 -6.086 -2012 520 3 -0.4569 13.33 -9.723 -4.647 -2013 521 2 0.8276 -12.003 21.003 -22.526 -2014 521 3 -0.4569 -11.798 19.591 -22.584 -2015 521 3 -0.4569 -13.009 18.95 -22.987 -2016 521 3 -0.4569 -10.768 19.299 -23.529 -2017 521 3 -0.4569 -11.412 19.113 -21.295 -2018 522 2 0.8276 -13.604 2.551 21.512 -2019 522 3 -0.4569 -13.322 1.369 20.763 -2020 522 3 -0.4569 -13.328 0.238 21.635 -2021 522 3 -0.4569 -14.318 1.197 19.754 -2022 522 3 -0.4569 -12.039 1.489 20.149 -2023 523 2 0.8276 -7.834 18.949 -17.892 -2024 523 3 -0.4569 -8.521 17.847 -17.298 -2025 523 3 -0.4569 -9.702 18.316 -16.646 -2026 523 3 -0.4569 -8.879 16.907 -18.312 -2027 523 3 -0.4569 -7.669 17.215 -16.342 -2028 524 2 0.8276 -5.46 20.672 15.134 -2029 524 3 -0.4569 -6.026 21.856 15.697 -2030 524 3 -0.4569 -6.478 22.714 14.649 -2031 524 3 -0.4569 -7.129 21.505 16.533 -2032 524 3 -0.4569 -5.037 22.534 16.472 -2033 525 2 0.8276 8.672 6.302 -6.693 -2034 525 3 -0.4569 7.272 6.579 -6.638 -2035 525 3 -0.4569 7.071 7.967 -6.375 -2036 525 3 -0.4569 6.672 6.24 -7.888 -2037 525 3 -0.4569 6.675 5.806 -5.597 -2038 526 2 0.8276 -9.299 -19.809 22.673 -2039 526 3 -0.4569 -9.211 -18.58 21.953 -2040 526 3 -0.4569 -8.223 -17.744 22.556 -2041 526 3 -0.4569 -8.845 -18.847 20.599 -2042 526 3 -0.4569 -10.476 -17.919 21.983 -2043 527 2 0.8276 8.773 -20.065 -24.999 -2044 527 3 -0.4569 9.836 -19.534 -24.206 -2045 527 3 -0.4569 9.476 -18.235 -23.735 -2046 527 3 -0.4569 10.074 -20.395 -23.092 -2047 527 3 -0.4569 11.02 -19.441 -24.998 -2048 528 2 0.8276 18.906 -14.169 22.427 -2049 528 3 -0.4569 20.18 -14.739 22.726 -2050 528 3 -0.4569 20.991 -13.77 23.391 -2051 528 3 -0.4569 20.005 -15.875 23.574 -2052 528 3 -0.4569 20.817 -15.142 21.514 -2053 529 2 0.8276 6.721 3.556 -6.093 -2054 529 3 -0.4569 6.409 2.262 -5.577 -2055 529 3 -0.4569 5.565 2.395 -4.433 -2056 529 3 -0.4569 5.735 1.5 -6.579 -2057 529 3 -0.4569 7.615 1.595 -5.203 -2058 530 2 0.8276 4.849 0.174 13.297 -2059 530 3 -0.4569 4.044 -0.472 12.311 -2060 530 3 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zlo zhi - -Masses - -1 6.94 # Li -2 30.974 # P -3 18.998 # F -4 12.011 # type1_c_unk_6dedc -5 12.011 # type2_c_unk_6dedc -6 15.999 # type3_o_unk_6dedc -7 12.011 # type4_c_unk_6dedc -8 15.999 # type5_o_unk_6dedc -9 15.999 # type6_o_unk_6dedc -10 1.008 # type7_h_unk_6dedc -11 1.008 # type8_h_unk_6dedc -12 1.008 # type9_h_unk_6dedc -13 1.008 # type10_h_unk_6dedc -14 12.011 # type1_c_unk_29441 -15 12.011 # type2_c_unk_29441 -16 15.999 # type3_o_unk_29441 -17 12.011 # type4_c_unk_29441 -18 15.999 # type5_o_unk_29441 -19 15.999 # type6_o_unk_29441 -20 12.011 # type7_c_unk_29441 -21 1.008 # type8_h_unk_29441 -22 1.008 # type9_h_unk_29441 -23 1.008 # type10_h_unk_29441 -24 1.008 # type11_h_unk_29441 -25 1.008 # type12_h_unk_29441 -26 1.008 # type13_h_unk_29441 -27 1.008 # type14_h_unk_29441 -28 1.008 # type15_h_unk_29441 - -Atoms # full - -1 1 1 1 -17.112 1.014 -10.684 -2 2 1 1 16.744 23.352 24.34 -3 3 1 1 16.354 -14.783 -22.587 -4 4 1 1 3.629 -17.789 8.111 -5 5 1 1 16.114 -11.644 22.39 -6 6 1 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-1932 411 7 0.55660000 18.592 -20.815 10.694 -1933 411 8 -0.36810000 19.475 -20.089 11.115 -1934 411 9 -0.32080000 17.29 -20.756 11.093 -1935 411 10 0.13560000 16.689 -22.699 11.326 -1936 411 11 0.13560000 15.613 -21.697 10.313 -1937 411 12 0.13550000 17.18 -21.656 8.487 -1938 411 13 0.13550000 17.485 -23.293 9.131 -1939 412 4 -0.04380000 -2.885 -11.649 14.641 -1940 412 5 -0.04400000 -1.763 -10.698 14.384 -1941 412 6 -0.32210000 -1.746 -9.909 15.559 -1942 412 7 0.55660000 -3.014 -9.943 16.067 -1943 412 8 -0.36810000 -3.413 -9.229 16.97 -1944 412 9 -0.32080000 -3.773 -10.881 15.432 -1945 412 10 0.13560000 -2.569 -12.523 15.222 -1946 412 11 0.13560000 -3.371 -11.984 13.721 -1947 412 12 0.13550000 -1.959 -10.044 13.527 -1948 412 13 0.13550000 -0.807 -11.207 14.239 -1949 413 4 -0.04380000 6.107 -19.865 -6.776 -1950 413 5 -0.04400000 6.666 -18.48 -6.777 -1951 413 6 -0.32210000 6.758 -18.178 -5.398 -1952 413 7 0.55660000 5.815 -18.942 -4.77 -1953 413 8 -0.36810000 5.484 -18.809 -3.605 -1954 413 9 -0.32080000 5.293 -19.874 -5.618 -1955 413 10 0.13560000 6.884 -20.63 -6.662 -1956 413 11 0.13560000 5.518 -20.081 -7.671 -1957 413 12 0.13550000 5.99 -17.758 -7.249 -1958 413 13 0.13550000 7.646 -18.424 -7.257 -1959 414 4 -0.04380000 8.185 12.306 17.598 -1960 414 5 -0.04400000 7.153 11.23 17.505 -1961 414 6 -0.32210000 7.229 10.841 16.146 -1962 414 7 0.55660000 7.698 11.925 15.459 -1963 414 8 -0.36810000 7.715 12.015 14.244 -1964 414 9 -0.32080000 8.144 12.891 16.31 -1965 414 10 0.13560000 9.191 11.909 17.769 -1966 414 11 0.13560000 7.952 13.044 18.371 -1967 414 12 0.13550000 6.143 11.601 17.706 -1968 414 13 0.13550000 7.367 10.386 18.167 -1969 415 4 -0.04380000 -15.527 -0.794 -6.927 -1970 415 5 -0.04400000 -15.175 -0.605 -5.488 -1971 415 6 -0.32210000 -16.254 -1.228 -4.817 -1972 415 7 0.55660000 -17.324 -1.168 -5.666 -1973 415 8 -0.36810000 -18.469 -1.441 -5.351 -1974 415 9 -0.32080000 -16.942 -0.763 -6.91 -1975 415 10 0.13560000 -15.204 -1.767 -7.314 -1976 415 11 0.13560000 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0.13550000 -16.235 12.709 -18.531 -1999 418 4 -0.04380000 -1.125 18.679 -9.919 -2000 418 5 -0.04400000 -1.802 19.724 -10.746 -2001 418 6 -0.32210000 -2.142 20.709 -9.789 -2002 418 7 0.55660000 -2.26 20.061 -8.591 -2003 418 8 -0.36810000 -2.721 20.561 -7.58 -2004 418 9 -0.32080000 -1.793 18.783 -8.675 -2005 418 10 0.13560000 -0.062 18.893 -9.763 -2006 418 11 0.13560000 -1.234 17.676 -10.339 -2007 418 12 0.13550000 -2.723 19.355 -11.21 -2008 418 13 0.13550000 -1.147 20.136 -11.518 -2009 419 4 -0.04380000 -14.768 -0.087 -13.867 -2010 419 5 -0.04400000 -15.552 -0.127 -12.596 -2011 419 6 -0.32210000 -14.736 0.605 -11.702 -2012 419 7 0.55660000 -13.455 0.49 -12.163 -2013 419 8 -0.36810000 -12.465 0.837 -11.543 -2014 419 9 -0.32080000 -13.429 -0.064 -13.409 -2015 419 10 0.13560000 -14.954 0.825 -14.446 -2016 419 11 0.13560000 -14.95 -0.96 -14.5 -2017 419 12 0.13550000 -15.667 -1.146 -12.209 -2018 419 13 0.13550000 -16.537 0.336 -12.696 -2019 420 4 -0.04380000 3.249 -13.977 -1.238 -2020 420 5 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-493 1 1480 1479 1481 -494 1 1483 1482 1484 -495 1 1486 1485 1487 -496 1 1489 1488 1490 -497 1 1492 1491 1493 -498 1 1495 1494 1496 -499 1 1498 1497 1499 -500 1 1501 1500 1502 - diff --git a/electrolytes/utils.py b/electrolytes/utils.py deleted file mode 100644 index ffb6c2a..0000000 --- a/electrolytes/utils.py +++ /dev/null @@ -1,13 +0,0 @@ -import argparse - - -def parse_list_of_lists(value): - try: - # Split by ';' to separate different lists - lists = value.split(";") - # Further split each list by ',' to get individual elements - return [lst.split(",") for lst in lists] - except Exception as e: - raise argparse.ArgumentTypeError( - f"Invalid input for list of lists: {value}. Error: {e}" - ) From d65860fd4239b96a60cebbe6057704c6ab1dae82 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 13:22:13 -0700 Subject: [PATCH 15/45] can extract shells, now need to loop over solutes, apply pbcs and add charges --- electrolytes/solvation_shell_extract.py | 14 ++++------ electrolytes/solvation_shell_utils.py | 37 +++++++++++++------------ 2 files changed, 24 insertions(+), 27 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 36a3c6e..8329053 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -106,23 +106,19 @@ def extract_solvation_shells( # Now compare the expanded shells and group them by similarity # we will get lists of lists of shells where each list of structures are conformers of each other - logging.info("Grouping solvation shells by similarity") + logging.info("Grouping solvation shells into conformers") grouped_shells = group_with_comparison(expanded_shells, are_conformers) # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) grouped_shells = [renumber_molecules_to_match(items) for items in grouped_shells] # Now extract the top N most diverse shells from each group - logging.info("Extracting top N most diverse shells from each group") + logging.info(f"Extracting top {top_n} most diverse shells from each group") final_shells = [] # example grouping - set of structures - for shell_group in grouped_shells: - # group is a list of structures - import pdb - - pdb.set_trace() - top_n_structures = filter_by_rmsd(shell_group, n=top_n) - final_shells.extend(top_n_structures) + for shell_group in tqdm(grouped_shells): + filtered_shells = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(filtered_shells) # Save the final shells logging.info("Saving final solvation shells") diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index ba122e0..145d960 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -12,17 +12,6 @@ from schrodinger.structure import Structure -def rmsd_wrapper(st1: Structure, st2: Structure) -> float: - """ - Wrapper around Schrodinger's RMSD calculation function. - """ - assert ( - st1.atom_total == st2.atom_total - ), "Structures must have the same number of atoms for RMSD calculation" - at_list = list(range(1, st1.atom_total + 1)) - return rmsd.calculate_in_place_rmsd(st1, at_list, st2, at_list, use_symmetry=True) - - def expand_shell( st: Structure, shell_ats: List[int], @@ -80,10 +69,10 @@ def expand_shell( def filter_by_rmsd(shells: List[Structure], n: int = 20) -> List[Structure]: """ - From a set of coordinates, determine the n most diverse, where "most diverse" means "most different, in terms of minimum RMSD. - We use the Kabsch Algorithm (https://en.wikipedia.org/wiki/Kabsch_algorithm) to align coordinates based on rotation/translation before computing the RMSD. - Note: The Max-Min Diversity Problem is in general NP-hard. This algorithm generates a candidate solution to MMDP for these coords - by assuming that the random seed point is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we ran this function multiple times, we would get different results. + From a set of shell coordinates, determine the n most diverse shells, where "most diverse" means "most different, in terms of minimum RMSD. + Note: The Max-Min Diversity Problem (MMDP) is in general NP-hard. This algorithm generates a candidate solution to MMDP for these coords + by assuming that the random seed point is actually in the MMDP set (which there's no reason a priori to assume). As a result, if we ran + this function multiple times, we would get different results. Args: shell: List of Schrodinger structure objects containing solvation shells @@ -93,7 +82,7 @@ def filter_by_rmsd(shells: List[Structure], n: int = 20) -> List[Structure]: """ seed_point = random.randint(0, len(shells) - 1) - states = {seed_point} + final_shell_idxs = {seed_point} min_rmsds = np.array([rmsd_wrapper(shells[seed_point], shell) for shell in shells]) for _ in range(n - 1): best = np.argmax(min_rmsds) @@ -101,9 +90,21 @@ def filter_by_rmsd(shells: List[Structure], n: int = 20) -> List[Structure]: min_rmsds, np.array([rmsd_wrapper(shells[best], shell) for shell in shells]), ) - states.add(best) + final_shell_idxs.add(best) + return [shells[i] for i in final_shell_idxs] - return [shells[i] for i in states] + +def rmsd_wrapper(st1: Structure, st2: Structure) -> float: + """ + Wrapper around Schrodinger's RMSD calculation function. + """ + assert ( + st1.atom_total == st2.atom_total + ), "Structures must have the same number of atoms for RMSD calculation" + if st1 == st2: + return 0.0 + at_list = list(range(1, st1.atom_total + 1)) + return rmsd.calculate_in_place_rmsd(st1, at_list, st2, at_list, use_symmetry=True) def renumber_molecules_to_match(mol_list): From ed22d93c88e40e0ae5137eedf7c196dc43dcaa52 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 13:43:38 -0700 Subject: [PATCH 16/45] loop over solutes --- electrolytes/solvation_shell_extract.py | 112 +++++++++++++----------- 1 file changed, 61 insertions(+), 51 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 8329053..62b3ef3 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -54,28 +54,36 @@ def extract_solvation_shells( ) } - solute_resnames = [ - k for k, v in residue_to_species_and_type_mapping.items() if v[1] == "solute" - ] - solvent_resnames = [ - k for k, v in residue_to_species_and_type_mapping.items() if v[1] == "solvent" - ] + solutes = { + v[0]: k + for k, v in residue_to_species_and_type_mapping.items() + if v[1] == "solute" + } + solute_resnames = list(solutes.keys()) + + solvents = { + v[0]: k + for k, v in residue_to_species_and_type_mapping.items() + if v[1] == "solvent" + } + solvent_resnames = list(solvents.keys()) # Read a structure structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin - # Repeat this for each solvent - logging.info("Extracting solvation shells from MD trajectory") - expanded_shells = [] - for i, st in tqdm(enumerate(structures)): # loop over timesteps - if i > 10: - break - - for residue, (species, _type) in residue_to_species_and_type_mapping.items(): - # TODO: instead loop over all solute residues - if _type == "solute" and species == "Li+": + + for species, residue in solutes.items(): + logging.info(f"Extracting solvation shells around {species})") + + for radius in radii: + logging.info(f"Radius = {radius} A") + expanded_shells = [] + for i, st in tqdm(enumerate(structures)): # loop over timesteps + if i > 10: # TODO: fix this + break + # extract all atoms in this solute solute_molecules = [ res for res in st.residue if res.pdbres == f"{residue} " @@ -86,46 +94,48 @@ def extract_solvation_shells( shells = [ set( analyze.evaluate_asl( - st, f"fillres within {radii[0]} mol {mol_num}" + st, f"fillres within {radius} mol {mol_num}" ) ) for mol_num in central_solute_nums ] - # Now expand the shells - for shell, central_solute in zip(shells, central_solute_nums): - expanded_shell = expand_shell( - st, - shell, - central_solute, - radii[0], - solute_resnames, - max_shell_size=200, - ) - expanded_shells.append(expanded_shell) - - # Now compare the expanded shells and group them by similarity - # we will get lists of lists of shells where each list of structures are conformers of each other - logging.info("Grouping solvation shells into conformers") - grouped_shells = group_with_comparison(expanded_shells, are_conformers) - - # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) - grouped_shells = [renumber_molecules_to_match(items) for items in grouped_shells] - - # Now extract the top N most diverse shells from each group - logging.info(f"Extracting top {top_n} most diverse shells from each group") - final_shells = [] - # example grouping - set of structures - for shell_group in tqdm(grouped_shells): - filtered_shells = filter_by_rmsd(shell_group, n=top_n) - final_shells.extend(filtered_shells) - - # Save the final shells - logging.info("Saving final solvation shells") - save_path = os.path.join(save_dir, system_name) - os.makedirs(save_path, exist_ok=True) - for i, st in enumerate(final_shells): - st.write(os.path.join(save_path, f"shell_{i}.xyz")) + # Now expand the shells + for shell, central_solute in zip(shells, central_solute_nums): + expanded_shell = expand_shell( + st, + shell, + central_solute, + radius, + solute_resnames, + max_shell_size=200, + ) + expanded_shells.append(expanded_shell) + + # Now compare the expanded shells and group them by similarity + # we will get lists of lists of shells where each list of structures are conformers of each other + logging.info("Grouping solvation shells into conformers") + grouped_shells = group_with_comparison(expanded_shells, are_conformers) + + # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) + grouped_shells = [ + renumber_molecules_to_match(items) for items in grouped_shells + ] + + # Now extract the top N most diverse shells from each group + logging.info(f"Extracting top {top_n} most diverse shells from each group") + final_shells = [] + # example grouping - set of structures + for shell_group in tqdm(grouped_shells): + filtered_shells = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(filtered_shells) + + # Save the final shells + logging.info(f"Saving final solvation shells") + save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") + os.makedirs(save_path, exist_ok=True) + for i, st in enumerate(final_shells): + st.write(os.path.join(save_path, f"shell_{i}.xyz")) if __name__ == "__main__": From 82fff887303769bfdb7f55e7cb24f60d2c45d6a1 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 13:52:06 -0700 Subject: [PATCH 17/45] fix loop nesting --- electrolytes/solvation_shell_extract.py | 53 ++++++++++++------------- 1 file changed, 25 insertions(+), 28 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 62b3ef3..eba46fa 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -47,26 +47,24 @@ def extract_solvation_shells( with open(os.path.join(input_dir, "metadata_system.json")) as f: metadata = json.load(f) - residue_to_species_and_type_mapping = { - k: (v1, v2) - for k, v1, v2 in zip( - metadata["residue"], metadata["species"], metadata["solute_or_solvent"] - ) - } solutes = { - v[0]: k - for k, v in residue_to_species_and_type_mapping.items() - if v[1] == "solute" - } - solute_resnames = list(solutes.keys()) + species: res + for res, species, type in zip( + metadata["residue"], metadata["species"], metadata["solute_or_solvent"] + ) + if type == "solute" + } # {species: residue name} mapping + solute_resnames = list(solutes.values()) solvents = { - v[0]: k - for k, v in residue_to_species_and_type_mapping.items() - if v[1] == "solvent" - } - solvent_resnames = list(solvents.keys()) + species: res + for res, species, type in zip( + metadata["residue"], metadata["species"], metadata["solute_or_solvent"] + ) + if type == "solvent" + } # {species: residue name} mapping + solvent_resnames = list(solvents.values()) # Read a structure structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) @@ -76,7 +74,6 @@ def extract_solvation_shells( for species, residue in solutes.items(): logging.info(f"Extracting solvation shells around {species})") - for radius in radii: logging.info(f"Radius = {radius} A") expanded_shells = [] @@ -100,17 +97,17 @@ def extract_solvation_shells( for mol_num in central_solute_nums ] - # Now expand the shells - for shell, central_solute in zip(shells, central_solute_nums): - expanded_shell = expand_shell( - st, - shell, - central_solute, - radius, - solute_resnames, - max_shell_size=200, - ) - expanded_shells.append(expanded_shell) + # Now expand the shells + for shell, central_solute in zip(shells, central_solute_nums): + expanded_shell = expand_shell( + st, + shell, + central_solute, + radius, + solute_resnames, + max_shell_size=200, + ) + expanded_shells.append(expanded_shell) # Now compare the expanded shells and group them by similarity # we will get lists of lists of shells where each list of structures are conformers of each other From 1ef6e1bbe85b8ae146c9d37b25a16dd8a86ac811 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 14:10:36 -0700 Subject: [PATCH 18/45] add partial charge assignment --- electrolytes/solvation_shell_extract.py | 18 ++++++++++++++++-- electrolytes/utils.py | 18 ++++++++++++++++++ 2 files changed, 34 insertions(+), 2 deletions(-) create mode 100644 electrolytes/utils.py diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index eba46fa..3f915c6 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -2,11 +2,13 @@ import logging logging.basicConfig(level=logging.INFO) + import random import os from tqdm import tqdm import json import argparse +import numpy as np from schrodinger.structure import StructureReader from schrodinger.structutils import analyze @@ -15,6 +17,7 @@ renumber_molecules_to_match, filter_by_rmsd, ) +from utils import validate_metadata_file from schrodinger.comparison import are_conformers from schrodinger.application.jaguar.utils import group_with_comparison from schrodinger.structutils import rmsd @@ -47,6 +50,9 @@ def extract_solvation_shells( with open(os.path.join(input_dir, "metadata_system.json")) as f: metadata = json.load(f) + validate_metadata_file(metadata) + + partial_charges = np.array(metadata["partial_charges"]) solutes = { species: res @@ -54,7 +60,7 @@ def extract_solvation_shells( metadata["residue"], metadata["species"], metadata["solute_or_solvent"] ) if type == "solute" - } # {species: residue name} mapping + } # {species: residue name} mapping solute_resnames = list(solutes.values()) solvents = { @@ -63,7 +69,7 @@ def extract_solvation_shells( metadata["residue"], metadata["species"], metadata["solute_or_solvent"] ) if type == "solvent" - } # {species: residue name} mapping + } # {species: residue name} mapping solvent_resnames = list(solvents.values()) # Read a structure @@ -78,6 +84,10 @@ def extract_solvation_shells( logging.info(f"Radius = {radius} A") expanded_shells = [] for i, st in tqdm(enumerate(structures)): # loop over timesteps + # assign partial charges to atoms + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge + if i > 10: # TODO: fix this break @@ -134,6 +144,10 @@ def extract_solvation_shells( for i, st in enumerate(final_shells): st.write(os.path.join(save_path, f"shell_{i}.xyz")) + # Now repeat for solvents + for species, residue in solvents.items(): + pass + if __name__ == "__main__": logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) diff --git a/electrolytes/utils.py b/electrolytes/utils.py new file mode 100644 index 0000000..4c9a690 --- /dev/null +++ b/electrolytes/utils.py @@ -0,0 +1,18 @@ +from typing import Dict + + +def validate_metadata_file(metadata: Dict): + """ + Validates the metadata file to ensure that it contains the necessary fields. + Args: + metadata: Dictionary containing metadata for the system. + """ + required_fields = [ + "residue", + "species", + "solute_or_solvent", + "partial_charges", + ] + for field in required_fields: + if field not in metadata: + raise ValueError(f"Metadata file is missing required field: {field}") From 4a55633a0330bac37dbb065aea3a4ef2026485d9 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 16:53:55 -0700 Subject: [PATCH 19/45] fix pbc wrapping index error --- electrolytes/solvation_shell_extract.py | 6 ++++-- electrolytes/solvation_shell_utils.py | 20 ++++++++++++++++---- 2 files changed, 20 insertions(+), 6 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 3f915c6..7bdaf94 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -122,6 +122,7 @@ def extract_solvation_shells( # Now compare the expanded shells and group them by similarity # we will get lists of lists of shells where each list of structures are conformers of each other logging.info("Grouping solvation shells into conformers") + # TODO: speed this up grouped_shells = group_with_comparison(expanded_shells, are_conformers) # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) @@ -144,8 +145,9 @@ def extract_solvation_shells( for i, st in enumerate(final_shells): st.write(os.path.join(save_path, f"shell_{i}.xyz")) - # Now repeat for solvents + # Now repeat for solvents: for species, residue in solvents.items(): + # TODO: implement pass @@ -167,7 +169,7 @@ def extract_solvation_shells( parser.add_argument( "--radii", type=list, - default=[3, 6], + default=[3], help="List of solvation shell radii to extract", ) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 145d960..b73126f 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -35,6 +35,13 @@ def expand_shell( Returns: Structure object containing the expanded solvation shell """ + try: + assert central_solute in shell_ats, "Central solute not in shell" + except AssertionError as e: + print(e) + print(f"Central solute: {central_solute}") + print(f"Shell atoms: {shell_ats}") + import pdb; pdb.set_trace() solutes_included = set([central_solute]) while len(shell_ats) < max_shell_size: new_solutes = set() @@ -57,13 +64,18 @@ def expand_shell( solutes_included.update(new_solutes) else: break + shell_ats = sorted(shell_ats) + final_structure = st.extract(shell_ats, copy_props=True) + + # find index of central solute in the sorted shell_ats (adjust for 1-indexing) + central_solute_idx = shell_ats.index(central_solute) + 1 - final_structure = st.extract(sorted(shell_ats), copy_props=True) # contract everthing to be centered on our molecule of interest # (this will also handle if a molecule is split across a PBC) - # clusterstruct.contract_structure2( - # final_structure, contract_on_atoms=[central_solute] - # ) + + clusterstruct.contract_structure2( + final_structure, contract_on_atoms=[central_solute_idx] + ) return final_structure From 66b4afd9cfb1207af7b9a1d29fd55e1f8f6b1f90 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 17:23:41 -0700 Subject: [PATCH 20/45] append central atom to shell if not already present, have fully running pipeline, need to test --- electrolytes/solvation_shell_extract.py | 3 ++- electrolytes/solvation_shell_utils.py | 15 ++++++--------- 2 files changed, 8 insertions(+), 10 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 7bdaf94..fa1bc49 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -35,7 +35,7 @@ def extract_solvation_shells( on the specified solute to extract the first solvation shell. Args: - input_dir: Path to 1) the PDB file containing the MD trajectory and 2) the LAMMPS file containing the initial structure (used to extract partial charges). + input_dir: Path to 1) the PDB file containing the MD trajectory (system_output.pdb) and 2) a metadata file (system_metadata.json) save_dir: Directory in which to save extracted solvation shells. system_name: Name of the system - used for naming the save directory. radii: List of solvation shell radii to extract. @@ -143,6 +143,7 @@ def extract_solvation_shells( save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") os.makedirs(save_path, exist_ok=True) for i, st in enumerate(final_shells): + # TODO: seems like this is saving an extra line at the end of the xyz files st.write(os.path.join(save_path, f"shell_{i}.xyz")) # Now repeat for solvents: diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index b73126f..68f5e55 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -1,7 +1,7 @@ import re import numpy as np import random -from typing import List, Callable +from typing import List, Set, Callable from schrodinger.structutils import analyze from schrodinger.application.matsci import clusterstruct @@ -14,7 +14,7 @@ def expand_shell( st: Structure, - shell_ats: List[int], + shell_ats: Set[int], central_solute: int, radius: float, solute_res_names: List[str], @@ -35,13 +35,10 @@ def expand_shell( Returns: Structure object containing the expanded solvation shell """ - try: - assert central_solute in shell_ats, "Central solute not in shell" - except AssertionError as e: - print(e) - print(f"Central solute: {central_solute}") - print(f"Shell atoms: {shell_ats}") - import pdb; pdb.set_trace() + # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell + if central_solute not in shell_ats: + shell_ats.add(central_solute) + solutes_included = set([central_solute]) while len(shell_ats) < max_shell_size: new_solutes = set() From ac25b01b71e1c6d946c9016be446b6344ba7fec2 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 17:30:59 -0700 Subject: [PATCH 21/45] cleanup files --- electrolytes/example_for_sanjeev.py | 120 --------- electrolytes/solvation_shell_extract.py | 72 +++++- electrolytes/solvation_shell_extract_old.py | 255 -------------------- setup.py | 4 - 4 files changed, 68 insertions(+), 383 deletions(-) delete mode 100644 electrolytes/example_for_sanjeev.py delete mode 100644 electrolytes/solvation_shell_extract_old.py diff --git a/electrolytes/example_for_sanjeev.py b/electrolytes/example_for_sanjeev.py deleted file mode 100644 index cce420d..0000000 --- a/electrolytes/example_for_sanjeev.py +++ /dev/null @@ -1,120 +0,0 @@ -from schrodinger.structure import StructureReader -from schrodinger.structutils import analyze -import json - -# Read a structure -st = StructureReader.read("thing.mae") - -# Read json metadat file -with open("thing.json") as f: - metadata = json.load(f) - -# Get a molecule number -res = next((res for res in st.residue if res.pdbres == "AAA "), None) -if res is None: - mol_num = 1 -else: - mol_num = res.molecule_number - -# Extract entire residues (can also say fillmol if you prefer) within 3 angstroms of molecule 1 -ats = set(analyze.evaluate_asl(st, f"fillres within 3 mol {mol_num}")) -mol_included = [mol_num] - - -def get_extra_solutes(st, ats, radius, res_names, mol_included): - """ - Gets the molecule numbers of solute molecules that are within the radius - and not already included. - """ - extras = [] - for at in ats: - if st.atom[at].molecule_number in mol_included: - continue - if any(res_name == st.atom[at].getResidue().pdbres for res_name in res_names): - extras.append(st.atom[at].molecule_number) - return extras - - -extras = get_extra_solutes(st, ats, 3, ["AAA ", "BBB "], mol_included) -while extras: - ats.update( - analyze.evaluate_asl( - st, f'fillres within 3 mol {",".join([str(i) for i in extras])}' - ) - ) - mol_included.extend(extras) - if len(ats) < 200: - extras = get_extra_solutes(st, ats, 3, ["AAA ", "BBB "], mol_included) - else: - break -st2 = st.extract(sorted(ats), copy_props=True) -st2.write("thing2.mae") - -# Now do a random water near the box edge, molecule 91 -# label the molecule so we can keep track -for at in st.molecule[91].atom: - at.property["i_m_label"] = 1 -ats = analyze.evaluate_asl(st, "fillres within 3 mol 91") -st2 = st.extract(ats, copy_props=True) -st2.write("thing3.mae") - -# Oh no! Our system is broken across the PBC boundary. Let's tell it to contract -# everthing to be centered on our molecule of interest (this will also handle if -# a molecule is split across a PBC) -from schrodinger.application.matsci import clusterstruct - -mol_ats = [at.index for at in st2.atom if at.property.pop("i_m_label", None) == 1] -clusterstruct.contract_structure2(st2, contract_on_atoms=mol_ats) -st2.write("thing3b.mae") - -# Suppose we have several structures and we want to group them by conformers -from schrodinger.comparison import are_conformers -from schrodinger.application.jaguar.utils import group_items - - -def get_env_of_mol(st, mol_idx, radius): - st_copy = st.copy() - for at in st_copy.molecule[mol_idx].atom: - at.property["i_m_label"] = 1 - ats = analyze.evaluate_asl(st_copy, f"fillres within {radius} mol {mol_idx}") - st2 = st_copy.extract(ats, copy_props=True) - mol_ats = [at.index for at in st2.atom if at.property.pop("i_m_label", None) == 1] - clusterstruct.contract_structure2(st2, contract_on_atoms=mol_ats) - return st2 - - -st_list = [get_env_of_mol(st, i, 3) for i in range(2, 100)] - -grouped_items = group_items(st_list, are_conformers) -# we now have lists of lists of structures where each list of structures are conformers of each other - -from schrodinger.comparison.atom_mapper import ConnectivityAtomMapper -from schrodinger.structutils import rmsd - - -def renumber_molecules_to_match(mol_list): - """ - Ensure that topologically equivalent sites are equivalently numbered - """ - mapper = ConnectivityAtomMapper(use_chirality=False) - atlist = range(1, mol_list[0].atom_total + 1) - renumbered_mols = [mol_list[0]] - for mol in mol_list[1:]: - _, r_mol = mapper.reorder_structures(mol_list[0], atlist, mol, atlist) - renumbered_mols.append(r_mol) - return renumbered_mols - - -# Now we have ensured that topologically related atoms are equivalently numbered (up to molecular symmetry) -grouped_items = [renumber_molecules_to_match(items) for items in grouped_items] - -# example grouping -group = grouped_items[1] -# Compare all atoms for RMSD (remember that Schrodinger atoms/molecules are 1-indexed -at_list = list(range(1, group[0].atom_total + 1)) -# Note that this function will translate/rotate all structures to align with the first one -# If this is not desired, run function on a copy, e.g. other.copy() -rmsds = [ - rmsd.superimpose(group[0], at_list, other, at_list, use_symmetry=True) - for other in group[1:] -] diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index fa1bc49..26110d7 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -91,7 +91,7 @@ def extract_solvation_shells( if i > 10: # TODO: fix this break - # extract all atoms in this solute + # extract all solute molecules solute_molecules = [ res for res in st.residue if res.pdbres == f"{residue} " ] @@ -146,10 +146,74 @@ def extract_solvation_shells( # TODO: seems like this is saving an extra line at the end of the xyz files st.write(os.path.join(save_path, f"shell_{i}.xyz")) - # Now repeat for solvents: + # Now repeat for solvents to capture solvent-solvent interactions for species, residue in solvents.items(): - # TODO: implement - pass + logging.info(f"Extracting shells around {species})") + for radius in radii: + logging.info(f"Radius = {radius} A") + expanded_shells = [] + for i, st in tqdm(enumerate(structures)): # loop over timesteps + # assign partial charges to atoms + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge + + if i > 10: # TODO: fix this + break + + # extract all solvent molecules + solvent_molecules = [ + res for res in st.residue if res.pdbres == f"{residue} " + ] + central_solvent_nums = [mol.molecule_number for mol in solute_molecules] + # Extract solvation shells containing entire residues within 3 angstroms of each molecule + # if only part of a residue is within the radius, include the whole thing + shells = [ + set( + analyze.evaluate_asl( + st, f"fillres within {radius} mol {mol_num}" + ) + ) + for mol_num in central_solute_nums + ] + + # Now expand the shells + for shell, central_solute in zip(shells, central_solute_nums): + expanded_shell = expand_shell( + st, + shell, + central_solute, + radius, + solute_resnames, + max_shell_size=200, + ) + expanded_shells.append(expanded_shell) + + # Now compare the expanded shells and group them by similarity + # we will get lists of lists of shells where each list of structures are conformers of each other + logging.info("Grouping solvation shells into conformers") + # TODO: speed this up + grouped_shells = group_with_comparison(expanded_shells, are_conformers) + + # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) + grouped_shells = [ + renumber_molecules_to_match(items) for items in grouped_shells + ] + + # Now extract the top N most diverse shells from each group + logging.info(f"Extracting top {top_n} most diverse shells from each group") + final_shells = [] + # example grouping - set of structures + for shell_group in tqdm(grouped_shells): + filtered_shells = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(filtered_shells) + + # Save the final shells + logging.info(f"Saving final solvation shells") + save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") + os.makedirs(save_path, exist_ok=True) + for i, st in enumerate(final_shells): + # TODO: seems like this is saving an extra line at the end of the xyz files + st.write(os.path.join(save_path, f"shell_{i}.xyz")) if __name__ == "__main__": diff --git a/electrolytes/solvation_shell_extract_old.py b/electrolytes/solvation_shell_extract_old.py deleted file mode 100644 index 7c8e986..0000000 --- a/electrolytes/solvation_shell_extract_old.py +++ /dev/null @@ -1,255 +0,0 @@ -import os -import logging -import argparse -import random -import numpy as np -from tqdm import tqdm -from typing import List -from collections import defaultdict -import matplotlib.pyplot as plt -import MDAnalysis as mda -from solvation_analysis.solute import Solute -from solvation_analysis._column_names import FRAME, SOLUTE_IX -from pymatgen.core.structure import Molecule -from solvation_shell_utils import ( - filter_by_rmsd, - wrap_positions, - extract_charges_from_lammps_file, -) -from utils import parse_list_of_lists - - -def extract_solvation_shells( - input_dir: str, - save_dir: str, - system_name: str, - solute_atoms: List[str], - solvent_atoms: List[List[str]], - min_coord: int, - max_coord: int, - top_n: int, -): - """ - Given a MD trajectory in a PDB file, perform a solvation analysis - on the specified solute to extract the first solvation shell. For each coordination number in the specified range, - extract and save the top_n most diverse snapshots based on a RMSD criterion. - - Args: - input_dir: Path to 1) the PDB file containing the MD trajectory and 2) the LAMMPS file containing the initial structure (used to extract partial charges). - save_dir: Directory in which to save extracted solvation shells. - system_name: Name of the system - used for naming the save directory. - solute_atoms: List of names (in the PDB file) of the solute atom types (e.g NA0) with which to perform the solvation analysis. - solvent_atoms: List of names (in the PDB file) of the solvent atom types with which to perform the solvation analysis. - min_coord: Minimum coordination number to consider. - max_coord: Maximum coordination number to consider. - top_n: Number of snapshots to extract per coordination number. - """ - solute_atoms_name = " ".join(solute_atoms) - # Create save directory - os.makedirs(os.path.join(save_dir, system_name, solute_atoms_name), exist_ok=True) - - # Read charges from LAMMPS file - lammps_file_path = os.path.join(input_dir, "system.data") - charges = extract_charges_from_lammps_file(lammps_file_path) - - # Initialize MDA Universe - pdb_file_path = os.path.join(input_dir, "system_output.pdb") - universe = mda.Universe(pdb_file_path) - - # Add PBC box - with open(pdb_file_path) as file: - dimension_lines = file.readlines()[1] - a = float(dimension_lines.split()[1]) - b = float(dimension_lines.split()[2]) - c = float(dimension_lines.split()[3]) - universe.dimensions = [a, b, c, 90, 90, 90] - - lattices = np.array([a, b, c])[None][None] - - # Choose solute atom - # TODO: try to join multiple atoms in the same solute, doesn't currently work - solute_query = " or ".join(f"name {atom}" for atom in solute_atoms) - solute = universe.select_atoms(solute_query) - # other_query = " or ".join(f"name {atom}" for atom in other_solute_atoms) - # other_solu = universe.select_atoms(other_query) - - logging.info("Translating atoms to solute center of mass") - for ts in tqdm(universe.trajectory): - ts.dimensions = universe.dimensions - solu_center = solute.center_of_mass(wrap=True) - dim = ts.triclinic_dimensions - box_center = np.sum(dim, axis=0) / 2 - universe.atoms.translate(box_center - solu_center) - - universe.atoms.unwrap() - - # TODO: need to remove the other components of the solute from the solvent atoms? Doesn't matter since the other solute atom won't be close? - - # This doesn't handle multiple solvents - solvent = ( - universe.atoms - solute - ) # TODO: might need to count anything other than the solute of interest as a potential solvent - # TODO: set an upper cutoff for solute-solvent interactions - - solute_name = "".join(atom for atom in solute_atoms) - - logging.info("Running solvation analysis") - # Identify the cutoff for the first solvation shell, based on the MD trajectory - - # discovered that the reason the analysis was failing was because the default cutoff region of 6.5 was too small for the Cl04 anion - kernel_kwargs = {"cutoff_region": (1.5, 8)} - solv_anal = Solute.from_atoms( - solute, - {"solvent": solvent}, - solute_name=solute_name, - kernel_kwargs=kernel_kwargs, - ) - # TODO: subsample fewer solutes to speed up the analysis - - solv_anal.run() # which solute's radii is this using? - - max_radii = 0 - max_name = "" - for solute_name in solv_anal.atom_solutes.keys(): - radii = solv_anal.atom_solutes[solute_name].radii["solvent"] - if radii > max_radii: - max_radii = radii - max_name = solute_name - - # TODO: what do we do with this max or mean radii? Can we need to use it to re-run the analysis? - - # except AssertionError: - # logging.info("Failed to automatically find the radius, trying again with a heuristic radius") - # heuristic_radii = 2.5 # TODO: add heuristic radii based on effective sizes of solute and solvent - # solv_anal = Solute.from_atoms(solu, {"solvent": solvent}, solute_name = solute_name, radii={'solvent': heuristic_radii}) - # solv_anal.run() - - # Plot the RDF - solv_anal.plot_solvation_radius(max_name, "solvent") - plt.savefig( - os.path.join(save_dir, system_name, solute_atoms_name, "solvation_rdf.png") - ) - - # There's probably a much faster way to do this - # But for now, we're prototyping, so slow is okay - - # Store the solvation shells with different numbers of solvents (sorted from highest to lowest frequency) - shells = dict() - for j in solv_anal.speciation.speciation_fraction["solvent"]: - shells[j] = solv_anal.speciation.get_shells({"solvent": j}) - - # Now let's try getting the most diverse structures for each particular coordination number - # This is also a bit slow, particularly for the more common and/or larger solvent shells - - # TODO: instead of specifying a range of coordination numbers, we could specify the top n most common coordination numbers (but we also probably want to extract rare configurations) - for c in range(min_coord, max_coord + 1): - if c in shells.keys(): - logging.info( - f"Processing {len(shells[c])} shells with coordination number {c}" - ) - os.makedirs( - os.path.join(save_dir, system_name, solute_atoms_name, f"coord={c}"), - exist_ok=True, - ) - shell_species = [] - shell_positions = [] - # Extract the shell positions - - for i, (index, _) in tqdm(enumerate(shells[c].iterrows())): - universe.atoms.unwrap() - frame, solute_idx = index - shell = solv_anal.solvation_data.xs( - (frame, solute_idx), level=(FRAME, SOLUTE_IX) - ) - shell = solv_anal._df_to_atom_group(shell, solute_index=index[1]) - # TODO: assertion that compositions/element orderings are the same - if len(shell.atoms.elements) > len(shell_species): - shell_species = shell.atoms.elements - shell_positions.append(wrap_positions(shell.atoms.positions, lattices)) - if i > 1000: # TODO: don't hardcode this - break - - by_num_atoms = defaultdict(list) - for sps in shell_positions: - by_num_atoms[len(sps)].append(sps) - - # filter by number of atoms per shell - selections_by_num_atoms = { - num_atoms: filter_by_rmsd(shells_with_num_atoms, top_n) - for num_atoms, shells_with_num_atoms in by_num_atoms.items() - } - - for ( - shell_size, - shell_positions, - ) in selections_by_num_atoms.items(): # loop over sizes - for idx, shell_pos in enumerate(shell_positions): - if shell_pos.shape[0] == shell_species.shape[0]: - - # Save shell as xyz file - mol = Molecule( - shell_species, shell_pos, charge=round(sum(charges)) - ) - mol.to( - os.path.join( - save_dir, - system_name, - solute_atoms_name, - f"coord={c}", - f"size{shell_size}_selection{idx}.xyz", - ), - "xyz", - ) - - -if __name__ == "__main__": - logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) - random.seed(10) - - parser = argparse.ArgumentParser() - parser.add_argument( - "--input_dir", - type=str, - help="Path containing PDB trajectory and LAMMPS data files", - ) - parser.add_argument("--save_dir", type=str, help="Path to save xyz files") - parser.add_argument( - "--system_name", type=str, help="Name of system used for directory naming" - ) - parser.add_argument( - "--solute_atoms", - type=parse_list_of_lists, - help="Which solute atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", - ) - - parser.add_argument( - "--solvent_atoms", - type=parse_list_of_lists, - help="Which solvent atom(s) to extract solvation shells for (accepts a list of lists, where each list is separated by a semicolon: e.g., 'a,b,c;d,e,f')", - ) - - parser.add_argument( - "--min_coord", type=int, help="Minimum shell coordination number to extract" - ) - parser.add_argument( - "--max_coord", type=int, help="Maximum shell coordination number to extract" - ) - parser.add_argument( - "--top_n", - type=int, - default=20, - help="Number of most diverse shells to extract per coordination number", - ) - - args = parser.parse_args() - - extract_solvation_shells( - args.input_dir, - args.save_dir, - args.system_name, - args.solute_atoms, - args.solvent_atoms, - args.min_coord, - args.max_coord, - args.top_n, - ) diff --git a/setup.py b/setup.py index c17fb66..4963923 100644 --- a/setup.py +++ b/setup.py @@ -17,10 +17,6 @@ "quacc[sella]>=0.7.2", "numpy", "tqdm", - "rmsd", - "MDAnalysis", - "pymatgen", - "solvation-analysis", ], include_package_data=True, ) From 46aab0d86ce88ecf7a1522e78b38e69cf6d1863a Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 17:33:20 -0700 Subject: [PATCH 22/45] ignore readme --- .gitignore | 3 +++ electrolytes/README.md | 57 ------------------------------------------ 2 files changed, 3 insertions(+), 57 deletions(-) delete mode 100644 electrolytes/README.md diff --git a/.gitignore b/.gitignore index c650265..61755b7 100644 --- a/.gitignore +++ b/.gitignore @@ -125,4 +125,7 @@ maestro_package/ .ipynb_checkpoints/ *ipynb +# Misc +notes.txt + diff --git a/electrolytes/README.md b/electrolytes/README.md deleted file mode 100644 index 5d5a445..0000000 --- a/electrolytes/README.md +++ /dev/null @@ -1,57 +0,0 @@ -List of questions as of 5/30: - -1. Do we want to remove the other solutes (including counterion on the same solute) when doing the solvation analysis? -2. How to handle multiple solutes or solvents with the same atoms present? Can't just select by atom names - One Idea: Pass in a list of lists of solutes and solvents - how to automatically get this from the PDB or LAMMPS file? -3. How do we want to deal with coordination numbers? I.e. pick a defined min and max as we're doing currently, or pick the k most common coordination numbers? Or pick a set number from each type of coordination number? Over-sample the rare ones? -4. For the case of multiple solvents, not enough to split up shells by coordination number - need to also split up by number of each solvent. -5. What to do when it's only an ionic liquid (no solvent) - - -Notes from chatting with Evan: - -Maybe put ionic liquids on hold - -Focus on the case where we have one or more solutes and one or more solvents - -Compute average solvation radius over all atoms in the solute (or randomly sample a subset for larger solute molecules) - -Anything that isn't the solute under consideration needs to be defined as a separate solvent (with some cutoff to ensure that we don't have silly comparison e.g between two cations.) - -Save rdfs and rdf data/troughs, etc so that if needed, we can do a post-analysis with tabulaed radii - -For solvent-solvent interactions, try two approaches: -1. Same analysis code as with solutes, but just make the solvent a solute (may not work if there aren't clear RDFs for the solvent) -2. Pick random solvent molecules, pick a random radius with bounds determined by a solvent-dependent heuristic, sample shells, sort by composition, and pick most diverse - - - -Meeting on 6/7: - -Main problem with the current analysis pipeline is that there are different analysis approaches for low concentration, high concentration, ionic liquids, etc. Also unclear how to define radii for multi-atom solutes. This is going to be too slow. - -Maybe the simplest approach is to choose 2-3 heuristic radii (not system specific) around each solute and solvent and then bin them by composition/graph hash. - -How do we determine these radii? Go through a few sample pdb files with different cases (multi solute, multi solvent, ionic liquid, etc.) and then do some heuristic solvation analysis to find the radii. - -Question: when we expand a shell around a solute, if we run into another solute, do we also expand around that? Probably not needed because this will be captured in the next larger radius. - -Schrodinger has easy ways to do this. Sanjeev/Daniel sit down and work with Schrodinger to see if it solves all these problems. - -LAMMPS files from Muhammad need to have a mapping from atom to residue names and solute/solvent. Muhammad and Evan work on this together - - -Meeting of 6/11 with Daniel: -MGCF at Berkeley -Maestro for visualizing stuff - -Schrodinger easily accounts for different atom orderings (e.g permutations, etc.) and PBCs - - - - - - - - - From af2245bedb9197dd9bd91b261b6d555726e52022 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 19:03:04 -0700 Subject: [PATCH 23/45] begin solvent-solvent stuff, not working --- electrolytes/solvation_shell_extract.py | 228 ++++++++++++++---------- electrolytes/solvation_shell_utils.py | 43 +++-- 2 files changed, 160 insertions(+), 111 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 26110d7..2a52372 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -16,9 +16,11 @@ expand_shell, renumber_molecules_to_match, filter_by_rmsd, + filter_shells_with_solute_atoms, ) from utils import validate_metadata_file from schrodinger.comparison import are_conformers +from schrodinger.application.matsci import clusterstruct from schrodinger.application.jaguar.utils import group_with_comparison from schrodinger.structutils import rmsd @@ -27,7 +29,8 @@ def extract_solvation_shells( input_dir: str, save_dir: str, system_name: str, - radii: List[float], + solute_radii: List[float], + solvent_radii: List[float], top_n: int, ): """ @@ -38,7 +41,8 @@ def extract_solvation_shells( input_dir: Path to 1) the PDB file containing the MD trajectory (system_output.pdb) and 2) a metadata file (system_metadata.json) save_dir: Directory in which to save extracted solvation shells. system_name: Name of the system - used for naming the save directory. - radii: List of solvation shell radii to extract. + solute_radii: List of shell radii to extract around solutes. + solvent_radii: List of shell radii to extract around solvents. top_n: Number of snapshots to extract per topology. """ @@ -78,80 +82,91 @@ def extract_solvation_shells( # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin - for species, residue in solutes.items(): - logging.info(f"Extracting solvation shells around {species})") - for radius in radii: - logging.info(f"Radius = {radius} A") - expanded_shells = [] - for i, st in tqdm(enumerate(structures)): # loop over timesteps - # assign partial charges to atoms - for at, charge in zip(st.atom, partial_charges): - at.partial_charge = charge - - if i > 10: # TODO: fix this - break - - # extract all solute molecules - solute_molecules = [ - res for res in st.residue if res.pdbres == f"{residue} " - ] - central_solute_nums = [mol.molecule_number for mol in solute_molecules] - # Extract solvation shells containing entire residues within 3 angstroms of each molecule - # if only part of a residue is within the radius, include the whole thing - shells = [ - set( - analyze.evaluate_asl( - st, f"fillres within {radius} mol {mol_num}" - ) - ) - for mol_num in central_solute_nums - ] - - # Now expand the shells - for shell, central_solute in zip(shells, central_solute_nums): - expanded_shell = expand_shell( - st, - shell, - central_solute, - radius, - solute_resnames, - max_shell_size=200, - ) - expanded_shells.append(expanded_shell) - - # Now compare the expanded shells and group them by similarity - # we will get lists of lists of shells where each list of structures are conformers of each other - logging.info("Grouping solvation shells into conformers") - # TODO: speed this up - grouped_shells = group_with_comparison(expanded_shells, are_conformers) - - # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) - grouped_shells = [ - renumber_molecules_to_match(items) for items in grouped_shells - ] - - # Now extract the top N most diverse shells from each group - logging.info(f"Extracting top {top_n} most diverse shells from each group") - final_shells = [] - # example grouping - set of structures - for shell_group in tqdm(grouped_shells): - filtered_shells = filter_by_rmsd(shell_group, n=top_n) - final_shells.extend(filtered_shells) - - # Save the final shells - logging.info(f"Saving final solvation shells") - save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") - os.makedirs(save_path, exist_ok=True) - for i, st in enumerate(final_shells): - # TODO: seems like this is saving an extra line at the end of the xyz files - st.write(os.path.join(save_path, f"shell_{i}.xyz")) + # for species, residue in solutes.items(): + # logging.info(f"Extracting solvation shells around {species}") + # for radius in solute_radii: + # logging.info(f"Radius = {radius} A") + # expanded_shells = [] + # for i, st in tqdm(enumerate(structures)): # loop over timesteps + # # assign partial charges to atoms + # for at, charge in zip(st.atom, partial_charges): + # at.partial_charge = charge + + # if i > 10: # TODO: fix this + # break + + # # extract all solute molecules + # solute_molecules = [ + # res for res in st.residue if res.pdbres == f"{residue} " + # ] + # central_solute_nums = [mol.molecule_number for mol in solute_molecules] + # # Extract solvation shells + # shells = [ + # set( + # analyze.evaluate_asl( + # st, f"fillres within {radius} mol {mol_num}" + # ) + # ) + # for mol_num in central_solute_nums + # ] + + # # Now expand the shells: + # # TODO: this is slow, speed it up + # for shell, central_solute in zip(shells, central_solute_nums): + # expanded_shell = expand_shell( + # st, + # shell, + # central_solute, + # radius, + # solute_resnames, + # max_shell_size=200, + # ) + # expanded_structure = st.extract(expanded_shell, copy_props=True) + + # # find index of central solute in the expanded_shell (adjust for 1-indexing) + # central_solute_idx = expanded_shell.index(central_solute) + 1 + + # # contract everthing to be centered on our molecule of interest + # # (this will also handle if a molecule is split across a PBC) + # clusterstruct.contract_structure2( + # expanded_structure, contract_on_atoms=[central_solute_idx] + # ) + + # expanded_shells.append(expanded_structure) + + # # Now compare the expanded shells and group them by similarity + # # we will get lists of lists of shells where each list of structures are conformers of each other + # logging.info("Grouping solvation shells into conformers") + # # TODO: speed this up + # grouped_shells = group_with_comparison(expanded_shells, are_conformers) + + # # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) + # grouped_shells = [ + # renumber_molecules_to_match(items) for items in grouped_shells + # ] + + # # Now extract the top N most diverse shells from each group + # logging.info(f"Extracting top {top_n} most diverse shells from each group") + # final_shells = [] + # # example grouping - set of structures + # for shell_group in tqdm(grouped_shells): + # filtered = filter_by_rmsd(shell_group, n=top_n) + # final_shells.extend(filtered) + + # # Save the final shells + # logging.info(f"Saving final shells") + # save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") + # os.makedirs(save_path, exist_ok=True) + # for i, st in enumerate(final_shells): + # # TODO: seems like this is saving an extra line at the end of the xyz files + # st.write(os.path.join(save_path, f"shell_{i}.xyz")) # Now repeat for solvents to capture solvent-solvent interactions for species, residue in solvents.items(): - logging.info(f"Extracting shells around {species})") - for radius in radii: + logging.info(f"Extracting shells around {species}") + for radius in solvent_radii: logging.info(f"Radius = {radius} A") - expanded_shells = [] + filtered_shells = [] for i, st in tqdm(enumerate(structures)): # loop over timesteps # assign partial charges to atoms for at, charge in zip(st.atom, partial_charges): @@ -164,36 +179,51 @@ def extract_solvation_shells( solvent_molecules = [ res for res in st.residue if res.pdbres == f"{residue} " ] - central_solvent_nums = [mol.molecule_number for mol in solute_molecules] - # Extract solvation shells containing entire residues within 3 angstroms of each molecule - # if only part of a residue is within the radius, include the whole thing + central_solvent_nums = [ + mol.molecule_number for mol in solvent_molecules + ] + + # Extract solvation shells shells = [ set( analyze.evaluate_asl( st, f"fillres within {radius} mol {mol_num}" ) ) - for mol_num in central_solute_nums + for mol_num in central_solvent_nums ] - - # Now expand the shells - for shell, central_solute in zip(shells, central_solute_nums): - expanded_shell = expand_shell( - st, - shell, - central_solute, - radius, - solute_resnames, - max_shell_size=200, + # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell + for shell, central_solvent in zip(shells, central_solvent_nums): + if central_solvent not in shell: + shell.add(central_solvent) + + # Only keep the shells that have no solute atoms + import pdb; pdb.set_trace() + filtered = filter_shells_with_solute_atoms(shells, st, solute_resnames) + filtered_structures = [st.extract(shell, copy_props=True) for shell in filtered] + + # Now contract the shells to be centered on the central solvent atom + # TODO: verify that this in place operation is correct + for shell, central_solvent_idx in zip(filtered, central_solvent_nums): + central_solvent_idx = shell.index(central_solvent_idx) + 1 + clusterstruct.contract_structure2( + shell, contract_on_atoms=[central_solvent_idx] ) - expanded_shells.append(expanded_shell) + filtered_shells.extend(filtered_structures) + + # Choose a random subset of shells + assert len(filtered_shells) > 0, "No solute-free shells found for solvent" + random.shuffle(filtered_shells) + filtered_shells = filtered_shells[:1000] #TODO: don't hardcode this + + # Now compare the expanded shells and group them by similarity # we will get lists of lists of shells where each list of structures are conformers of each other logging.info("Grouping solvation shells into conformers") # TODO: speed this up - grouped_shells = group_with_comparison(expanded_shells, are_conformers) - + grouped_shells = group_with_comparison(filtered_shells, are_conformers) + # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) grouped_shells = [ renumber_molecules_to_match(items) for items in grouped_shells @@ -204,11 +234,11 @@ def extract_solvation_shells( final_shells = [] # example grouping - set of structures for shell_group in tqdm(grouped_shells): - filtered_shells = filter_by_rmsd(shell_group, n=top_n) - final_shells.extend(filtered_shells) + filtered = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(filtered) # Save the final shells - logging.info(f"Saving final solvation shells") + logging.info(f"Saving final shells") save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") os.makedirs(save_path, exist_ok=True) for i, st in enumerate(final_shells): @@ -232,10 +262,17 @@ def extract_solvation_shells( ) parser.add_argument( - "--radii", + "--solute_radii", + type=list, + default=[3], + help="List of shell radii to extract around solutes", + ) + + parser.add_argument( + "--solvent_radii", type=list, default=[3], - help="List of solvation shell radii to extract", + help="List of shell radii to extract around solvents", ) parser.add_argument( @@ -251,6 +288,7 @@ def extract_solvation_shells( args.input_dir, args.save_dir, args.system_name, - args.radii, + args.solute_radii, + args.solvent_radii, args.top_n, ) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 68f5e55..323d7f9 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -12,14 +12,35 @@ from schrodinger.structure import Structure +def filter_shells_with_solute_atoms( + shells: List[Set[int]], st: Structure, solute_res_names: List[str] +) -> List[List[int]]: + """ + Filter out shells that contain solute atoms. + Args: + shells: List of sets of atom indices (1-indexed) that correspond to shells + st: Entire structure from the PDB file + solute_res_names: List of residue names that correspond to solute atoms in the simulation + Returns: + List of sets of atom indices (1-indexed) that correspond to shells without solute atoms + """ + actual_shells = [st.extract(shell, copy_props=True) for shell in shells] + filtered_shells = [ + shell + for shell, actual_shell in zip(shells, actual_shells) + if not any(at.getResidue().pdbres.strip() in solute_res_names for at in actual_shell.atom) + ] + return filtered_shells + + def expand_shell( st: Structure, shell_ats: Set[int], central_solute: int, radius: float, solute_res_names: List[str], - max_shell_size: int = 200, -) -> Structure: + max_shell_size: int = 100, +) -> List[int]: """ Expands a solvation shell. If there are any (non-central) solutes present in the shell, recursively include shells around those solutes. @@ -33,7 +54,7 @@ def expand_shell( solute_res_names: List of residue names that correspond to solute atoms in the simulation max_shell_size: Maximum size (in atoms) of the expanded shell Returns: - Structure object containing the expanded solvation shell + Sorted list of atoms containing the expanded solvation shell (1-indexed) """ # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell if central_solute not in shell_ats: @@ -46,7 +67,7 @@ def expand_shell( # atom is part of a non-central solute molecule - should expand the shell if ( st.atom[at].molecule_number not in solutes_included - and st.atom[at].getResidue().pdbres in solute_res_names + and st.atom[at].getResidue().pdbres.strip() in solute_res_names ): new_solutes.add(st.atom[at].molecule_number) @@ -61,19 +82,9 @@ def expand_shell( solutes_included.update(new_solutes) else: break + # TODO: should we return a list instead of a set? shell_ats = sorted(shell_ats) - final_structure = st.extract(shell_ats, copy_props=True) - - # find index of central solute in the sorted shell_ats (adjust for 1-indexing) - central_solute_idx = shell_ats.index(central_solute) + 1 - - # contract everthing to be centered on our molecule of interest - # (this will also handle if a molecule is split across a PBC) - - clusterstruct.contract_structure2( - final_structure, contract_on_atoms=[central_solute_idx] - ) - return final_structure + return shell_ats def filter_by_rmsd(shells: List[Structure], n: int = 20) -> List[Structure]: From e0479bec534c2cc71ff45b25a49a8b04d519d850 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 19:12:44 -0700 Subject: [PATCH 24/45] revert to working solvent-solvent interactions, need to implement PBCs --- electrolytes/solvation_shell_extract.py | 206 ++++++++++-------------- electrolytes/solvation_shell_utils.py | 32 ++-- 2 files changed, 111 insertions(+), 127 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 2a52372..2cd8348 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -20,7 +20,6 @@ ) from utils import validate_metadata_file from schrodinger.comparison import are_conformers -from schrodinger.application.matsci import clusterstruct from schrodinger.application.jaguar.utils import group_with_comparison from schrodinger.structutils import rmsd @@ -82,11 +81,79 @@ def extract_solvation_shells( # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin - # for species, residue in solutes.items(): - # logging.info(f"Extracting solvation shells around {species}") - # for radius in solute_radii: + for species, residue in solutes.items(): + logging.info(f"Extracting solvation shells around {species}") + for radius in solute_radii: + logging.info(f"Radius = {radius} A") + expanded_shells = [] + for i, st in tqdm(enumerate(structures)): # loop over timesteps + # assign partial charges to atoms + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge + + if i > 10: # TODO: fix this + break + + # extract all solute molecules + solute_molecules = [ + res for res in st.residue if res.pdbres.strip() == f"{residue}" + ] + central_solute_nums = [mol.molecule_number for mol in solute_molecules] + # Extract solvation shells + shells = [ + set( + analyze.evaluate_asl( + st, f"fillres within {radius} mol {mol_num}" + ) + ) + for mol_num in central_solute_nums + ] + + # Now expand the shells + for shell, central_solute in zip(shells, central_solute_nums): + expanded_shell = expand_shell( + st, + shell, + central_solute, + radius, + solute_resnames, + max_shell_size=200, + ) + expanded_shells.append(expanded_shell) + + # Now compare the expanded shells and group them by similarity + # we will get lists of lists of shells where each list of structures are conformers of each other + logging.info("Grouping solvation shells into conformers") + # TODO: speed this up + grouped_shells = group_with_comparison(expanded_shells, are_conformers) + + # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) + grouped_shells = [ + renumber_molecules_to_match(items) for items in grouped_shells + ] + + # Now extract the top N most diverse shells from each group + logging.info(f"Extracting top {top_n} most diverse shells from each group") + final_shells = [] + # example grouping - set of structures + for shell_group in tqdm(grouped_shells): + filtered = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(filtered) + + # Save the final shells + logging.info(f"Saving final shells") + save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") + os.makedirs(save_path, exist_ok=True) + for i, st in enumerate(final_shells): + # TODO: seems like this is saving an extra line at the end of the xyz files + st.write(os.path.join(save_path, f"shell_{i}.xyz")) + + # # Now repeat for solvents to capture solvent-solvent interactions + # for species, residue in solvents.items(): + # logging.info(f"Extracting shells around {species}") + # for radius in solvent_radii: # logging.info(f"Radius = {radius} A") - # expanded_shells = [] + # filtered_shells = [] # for i, st in tqdm(enumerate(structures)): # loop over timesteps # # assign partial charges to atoms # for at, charge in zip(st.atom, partial_charges): @@ -95,11 +162,14 @@ def extract_solvation_shells( # if i > 10: # TODO: fix this # break - # # extract all solute molecules - # solute_molecules = [ - # res for res in st.residue if res.pdbres == f"{residue} " + # # extract all solvent molecules + # solvent_molecules = [ + # res for res in st.residue if res.pdbres.strip() == f"{residue}" + # ] + # central_solvent_nums = [ + # mol.molecule_number for mol in solvent_molecules # ] - # central_solute_nums = [mol.molecule_number for mol in solute_molecules] + # # Extract solvation shells # shells = [ # set( @@ -107,38 +177,24 @@ def extract_solvation_shells( # st, f"fillres within {radius} mol {mol_num}" # ) # ) - # for mol_num in central_solute_nums + # for mol_num in central_solvent_nums # ] - # # Now expand the shells: - # # TODO: this is slow, speed it up - # for shell, central_solute in zip(shells, central_solute_nums): - # expanded_shell = expand_shell( - # st, - # shell, - # central_solute, - # radius, - # solute_resnames, - # max_shell_size=200, - # ) - # expanded_structure = st.extract(expanded_shell, copy_props=True) + # # Only keep the shells that have no solute atoms + # filtered_shells.extend( + # filter_shells_with_solute_atoms(shells, st, solute_resnames) + # ) - # # find index of central solute in the expanded_shell (adjust for 1-indexing) - # central_solute_idx = expanded_shell.index(central_solute) + 1 - - # # contract everthing to be centered on our molecule of interest - # # (this will also handle if a molecule is split across a PBC) - # clusterstruct.contract_structure2( - # expanded_structure, contract_on_atoms=[central_solute_idx] - # ) - - # expanded_shells.append(expanded_structure) + # # Choose a random subset of shells + # assert len(filtered_shells) > 0, "No solute-free shells found for solvent" + # random.shuffle(filtered_shells) + # filtered_shells = filtered_shells[:1000] # # Now compare the expanded shells and group them by similarity # # we will get lists of lists of shells where each list of structures are conformers of each other # logging.info("Grouping solvation shells into conformers") # # TODO: speed this up - # grouped_shells = group_with_comparison(expanded_shells, are_conformers) + # grouped_shells = group_with_comparison(filtered_shells, are_conformers) # # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) # grouped_shells = [ @@ -161,90 +217,6 @@ def extract_solvation_shells( # # TODO: seems like this is saving an extra line at the end of the xyz files # st.write(os.path.join(save_path, f"shell_{i}.xyz")) - # Now repeat for solvents to capture solvent-solvent interactions - for species, residue in solvents.items(): - logging.info(f"Extracting shells around {species}") - for radius in solvent_radii: - logging.info(f"Radius = {radius} A") - filtered_shells = [] - for i, st in tqdm(enumerate(structures)): # loop over timesteps - # assign partial charges to atoms - for at, charge in zip(st.atom, partial_charges): - at.partial_charge = charge - - if i > 10: # TODO: fix this - break - - # extract all solvent molecules - solvent_molecules = [ - res for res in st.residue if res.pdbres == f"{residue} " - ] - central_solvent_nums = [ - mol.molecule_number for mol in solvent_molecules - ] - - # Extract solvation shells - shells = [ - set( - analyze.evaluate_asl( - st, f"fillres within {radius} mol {mol_num}" - ) - ) - for mol_num in central_solvent_nums - ] - # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell - for shell, central_solvent in zip(shells, central_solvent_nums): - if central_solvent not in shell: - shell.add(central_solvent) - - # Only keep the shells that have no solute atoms - import pdb; pdb.set_trace() - filtered = filter_shells_with_solute_atoms(shells, st, solute_resnames) - filtered_structures = [st.extract(shell, copy_props=True) for shell in filtered] - - # Now contract the shells to be centered on the central solvent atom - # TODO: verify that this in place operation is correct - for shell, central_solvent_idx in zip(filtered, central_solvent_nums): - central_solvent_idx = shell.index(central_solvent_idx) + 1 - clusterstruct.contract_structure2( - shell, contract_on_atoms=[central_solvent_idx] - ) - - filtered_shells.extend(filtered_structures) - - # Choose a random subset of shells - assert len(filtered_shells) > 0, "No solute-free shells found for solvent" - random.shuffle(filtered_shells) - filtered_shells = filtered_shells[:1000] #TODO: don't hardcode this - - - # Now compare the expanded shells and group them by similarity - # we will get lists of lists of shells where each list of structures are conformers of each other - logging.info("Grouping solvation shells into conformers") - # TODO: speed this up - grouped_shells = group_with_comparison(filtered_shells, are_conformers) - - # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) - grouped_shells = [ - renumber_molecules_to_match(items) for items in grouped_shells - ] - - # Now extract the top N most diverse shells from each group - logging.info(f"Extracting top {top_n} most diverse shells from each group") - final_shells = [] - # example grouping - set of structures - for shell_group in tqdm(grouped_shells): - filtered = filter_by_rmsd(shell_group, n=top_n) - final_shells.extend(filtered) - - # Save the final shells - logging.info(f"Saving final shells") - save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") - os.makedirs(save_path, exist_ok=True) - for i, st in enumerate(final_shells): - # TODO: seems like this is saving an extra line at the end of the xyz files - st.write(os.path.join(save_path, f"shell_{i}.xyz")) - if __name__ == "__main__": logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 323d7f9..864d653 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -14,21 +14,23 @@ def filter_shells_with_solute_atoms( shells: List[Set[int]], st: Structure, solute_res_names: List[str] -) -> List[List[int]]: +) -> List[Structure]: """ Filter out shells that contain solute atoms. Args: - shells: List of sets of atom indices (1-indexed) that correspond to shells + shells: List of sets of atom indices that correspond to shells st: Entire structure from the PDB file solute_res_names: List of residue names that correspond to solute atoms in the simulation Returns: - List of sets of atom indices (1-indexed) that correspond to shells without solute atoms + List of Schrodinger structures that do not contain solute atoms """ actual_shells = [st.extract(shell, copy_props=True) for shell in shells] filtered_shells = [ shell - for shell, actual_shell in zip(shells, actual_shells) - if not any(at.getResidue().pdbres.strip() in solute_res_names for at in actual_shell.atom) + for shell in actual_shells + if not any( + at.getResidue().pdbres.strip() in solute_res_names for at in shell.atom + ) ] return filtered_shells @@ -39,8 +41,8 @@ def expand_shell( central_solute: int, radius: float, solute_res_names: List[str], - max_shell_size: int = 100, -) -> List[int]: + max_shell_size: int = 200, +) -> Structure: """ Expands a solvation shell. If there are any (non-central) solutes present in the shell, recursively include shells around those solutes. @@ -54,7 +56,7 @@ def expand_shell( solute_res_names: List of residue names that correspond to solute atoms in the simulation max_shell_size: Maximum size (in atoms) of the expanded shell Returns: - Sorted list of atoms containing the expanded solvation shell (1-indexed) + Structure object containing the expanded solvation shell """ # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell if central_solute not in shell_ats: @@ -82,9 +84,19 @@ def expand_shell( solutes_included.update(new_solutes) else: break - # TODO: should we return a list instead of a set? shell_ats = sorted(shell_ats) - return shell_ats + final_structure = st.extract(shell_ats, copy_props=True) + + # find index of central solute in the sorted shell_ats (adjust for 1-indexing) + central_solute_idx = shell_ats.index(central_solute) + 1 + + # contract everthing to be centered on our molecule of interest + # (this will also handle if a molecule is split across a PBC) + + clusterstruct.contract_structure2( + final_structure, contract_on_atoms=[central_solute_idx] + ) + return final_structure def filter_by_rmsd(shells: List[Structure], n: int = 20) -> List[Structure]: From 9bc0a70454c4741ec5637c2f2fae1c8e99a27edd Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Mon, 1 Jul 2024 19:13:38 -0700 Subject: [PATCH 25/45] uncomment solvent part --- electrolytes/solvation_shell_extract.py | 136 ++++++++++++------------ 1 file changed, 68 insertions(+), 68 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 2cd8348..ba724e3 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -148,74 +148,74 @@ def extract_solvation_shells( # TODO: seems like this is saving an extra line at the end of the xyz files st.write(os.path.join(save_path, f"shell_{i}.xyz")) - # # Now repeat for solvents to capture solvent-solvent interactions - # for species, residue in solvents.items(): - # logging.info(f"Extracting shells around {species}") - # for radius in solvent_radii: - # logging.info(f"Radius = {radius} A") - # filtered_shells = [] - # for i, st in tqdm(enumerate(structures)): # loop over timesteps - # # assign partial charges to atoms - # for at, charge in zip(st.atom, partial_charges): - # at.partial_charge = charge - - # if i > 10: # TODO: fix this - # break - - # # extract all solvent molecules - # solvent_molecules = [ - # res for res in st.residue if res.pdbres.strip() == f"{residue}" - # ] - # central_solvent_nums = [ - # mol.molecule_number for mol in solvent_molecules - # ] - - # # Extract solvation shells - # shells = [ - # set( - # analyze.evaluate_asl( - # st, f"fillres within {radius} mol {mol_num}" - # ) - # ) - # for mol_num in central_solvent_nums - # ] - - # # Only keep the shells that have no solute atoms - # filtered_shells.extend( - # filter_shells_with_solute_atoms(shells, st, solute_resnames) - # ) - - # # Choose a random subset of shells - # assert len(filtered_shells) > 0, "No solute-free shells found for solvent" - # random.shuffle(filtered_shells) - # filtered_shells = filtered_shells[:1000] - - # # Now compare the expanded shells and group them by similarity - # # we will get lists of lists of shells where each list of structures are conformers of each other - # logging.info("Grouping solvation shells into conformers") - # # TODO: speed this up - # grouped_shells = group_with_comparison(filtered_shells, are_conformers) - - # # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) - # grouped_shells = [ - # renumber_molecules_to_match(items) for items in grouped_shells - # ] - - # # Now extract the top N most diverse shells from each group - # logging.info(f"Extracting top {top_n} most diverse shells from each group") - # final_shells = [] - # # example grouping - set of structures - # for shell_group in tqdm(grouped_shells): - # filtered = filter_by_rmsd(shell_group, n=top_n) - # final_shells.extend(filtered) - - # # Save the final shells - # logging.info(f"Saving final shells") - # save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") - # os.makedirs(save_path, exist_ok=True) - # for i, st in enumerate(final_shells): - # # TODO: seems like this is saving an extra line at the end of the xyz files - # st.write(os.path.join(save_path, f"shell_{i}.xyz")) + # Now repeat for solvents to capture solvent-solvent interactions + for species, residue in solvents.items(): + logging.info(f"Extracting shells around {species}") + for radius in solvent_radii: + logging.info(f"Radius = {radius} A") + filtered_shells = [] + for i, st in tqdm(enumerate(structures)): # loop over timesteps + # assign partial charges to atoms + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge + + if i > 10: # TODO: fix this + break + + # extract all solvent molecules + solvent_molecules = [ + res for res in st.residue if res.pdbres.strip() == f"{residue}" + ] + central_solvent_nums = [ + mol.molecule_number for mol in solvent_molecules + ] + + # Extract solvation shells + shells = [ + set( + analyze.evaluate_asl( + st, f"fillres within {radius} mol {mol_num}" + ) + ) + for mol_num in central_solvent_nums + ] + + # Only keep the shells that have no solute atoms + filtered_shells.extend( + filter_shells_with_solute_atoms(shells, st, solute_resnames) + ) + + # Choose a random subset of shells + assert len(filtered_shells) > 0, "No solute-free shells found for solvent" + random.shuffle(filtered_shells) + filtered_shells = filtered_shells[:1000] + + # Now compare the expanded shells and group them by similarity + # we will get lists of lists of shells where each list of structures are conformers of each other + logging.info("Grouping solvation shells into conformers") + # TODO: speed this up + grouped_shells = group_with_comparison(filtered_shells, are_conformers) + + # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) + grouped_shells = [ + renumber_molecules_to_match(items) for items in grouped_shells + ] + + # Now extract the top N most diverse shells from each group + logging.info(f"Extracting top {top_n} most diverse shells from each group") + final_shells = [] + # example grouping - set of structures + for shell_group in tqdm(grouped_shells): + filtered = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(filtered) + + # Save the final shells + logging.info(f"Saving final shells") + save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") + os.makedirs(save_path, exist_ok=True) + for i, st in enumerate(final_shells): + # TODO: seems like this is saving an extra line at the end of the xyz files + st.write(os.path.join(save_path, f"shell_{i}.xyz")) if __name__ == "__main__": From e31bf227d093d89df6a700f6c362aabe5a7404f2 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 10:52:45 -0700 Subject: [PATCH 26/45] switch to superimpose version of rmsd --- electrolytes/solvation_shell_utils.py | 2 +- 1 file changed, 1 insertion(+), 1 deletion(-) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 864d653..40b8bc7 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -136,7 +136,7 @@ def rmsd_wrapper(st1: Structure, st2: Structure) -> float: if st1 == st2: return 0.0 at_list = list(range(1, st1.atom_total + 1)) - return rmsd.calculate_in_place_rmsd(st1, at_list, st2, at_list, use_symmetry=True) + return rmsd.superimpose(st1, at_list, st2.copy(), at_list, use_symmetry=True) def renumber_molecules_to_match(mol_list): From 3ee9aa0e60a1471d25aedf4165c30f1b859f3742 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 11:14:55 -0700 Subject: [PATCH 27/45] make size checking caps hard --- electrolytes/solvation_shell_extract.py | 26 ++++++++++++++++++++++--- electrolytes/solvation_shell_utils.py | 17 ++++++++++++++++ 2 files changed, 40 insertions(+), 3 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index ba724e3..2f0e3c9 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -17,6 +17,7 @@ renumber_molecules_to_match, filter_by_rmsd, filter_shells_with_solute_atoms, + filter_shells_by_size, ) from utils import validate_metadata_file from schrodinger.comparison import are_conformers @@ -30,6 +31,7 @@ def extract_solvation_shells( system_name: str, solute_radii: List[float], solvent_radii: List[float], + max_shell_size: int, top_n: int, ): """ @@ -42,6 +44,7 @@ def extract_solvation_shells( system_name: Name of the system - used for naming the save directory. solute_radii: List of shell radii to extract around solutes. solvent_radii: List of shell radii to extract around solvents. + max_shell_size: Maximum size (in atoms) of saved shells. top_n: Number of snapshots to extract per topology. """ @@ -117,8 +120,11 @@ def extract_solvation_shells( central_solute, radius, solute_resnames, - max_shell_size=200, + max_shell_size=max_shell_size, ) + assert ( + expanded_shell.atom_total <= max_shell_size + ), "Expanded shell too large" expanded_shells.append(expanded_shell) # Now compare the expanded shells and group them by similarity @@ -180,13 +186,19 @@ def extract_solvation_shells( for mol_num in central_solvent_nums ] - # Only keep the shells that have no solute atoms + # Only keep the shells that have no solute atoms and below a maximum size filtered_shells.extend( - filter_shells_with_solute_atoms(shells, st, solute_resnames) + filter_shells_by_size( + filter_shells_with_solute_atoms(shells, st, solute_resnames), + max_shell_size, + ) ) # Choose a random subset of shells assert len(filtered_shells) > 0, "No solute-free shells found for solvent" + # check that every shell is below the max size + for shell in filtered_shells: + assert shell.atom_total <= max_shell_size, "Expanded shell too large" random.shuffle(filtered_shells) filtered_shells = filtered_shells[:1000] @@ -247,6 +259,13 @@ def extract_solvation_shells( help="List of shell radii to extract around solvents", ) + parser.add_argument( + "--max_shell_size", + type=int, + default=200, + help="Maximum size (in atoms) of the saved shells", + ) + parser.add_argument( "--top_n", type=int, @@ -262,5 +281,6 @@ def extract_solvation_shells( args.system_name, args.solute_radii, args.solvent_radii, + args.max_shell_size, args.top_n, ) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 40b8bc7..ddbd61d 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -12,6 +12,20 @@ from schrodinger.structure import Structure +def filter_shells_by_size( + shells: List[Structure], max_shell_size: int = 200 +) -> List[Structure]: + """ + Filter out shells that are larger than a certain size. + Args: + shells: List of shell structures + max_shell_size: Maximum size (in atoms) of the shell + Returns: + List of structures that correspond to shells that are smaller than max_size + """ + return [shell for shell in shells if shell.atom_total <= max_shell_size] + + def filter_shells_with_solute_atoms( shells: List[Set[int]], st: Structure, solute_res_names: List[str] ) -> List[Structure]: @@ -64,6 +78,7 @@ def expand_shell( solutes_included = set([central_solute]) while len(shell_ats) < max_shell_size: + old_shell_ats = shell_ats.copy() new_solutes = set() for at in shell_ats: # atom is part of a non-central solute molecule - should expand the shell @@ -84,6 +99,8 @@ def expand_shell( solutes_included.update(new_solutes) else: break + + shell_ats = old_shell_ats shell_ats = sorted(shell_ats) final_structure = st.extract(shell_ats, copy_props=True) From 8e2a1e07b7e5e4426795f5428f39576e239e0b94 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 13:15:06 -0700 Subject: [PATCH 28/45] address some more pr comments - more accurate comments, restructuring solute and solvent resname dictionary construction --- electrolytes/solvation_shell_extract.py | 32 ++++++++++--------------- electrolytes/solvation_shell_utils.py | 9 ++++--- 2 files changed, 17 insertions(+), 24 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 2f0e3c9..5c1fbf7 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -60,23 +60,17 @@ def extract_solvation_shells( partial_charges = np.array(metadata["partial_charges"]) - solutes = { - species: res - for res, species, type in zip( - metadata["residue"], metadata["species"], metadata["solute_or_solvent"] - ) - if type == "solute" - } # {species: residue name} mapping - solute_resnames = list(solutes.values()) - - solvents = { - species: res - for res, species, type in zip( - metadata["residue"], metadata["species"], metadata["solute_or_solvent"] - ) - if type == "solvent" - } # {species: residue name} mapping - solvent_resnames = list(solvents.values()) + solutes = {} + solvents = {} + for res, species, type in zip( + metadata["residue"], metadata["species"], metadata["solute_or_solvent"] + ): + if type == "solute": + solutes[species] = res + elif type == "solvent": + solvents[species] = res + solute_resnames = set(solutes.values()) + solvent_resnames = set(solvents.values()) # Read a structure structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) @@ -99,7 +93,7 @@ def extract_solvation_shells( # extract all solute molecules solute_molecules = [ - res for res in st.residue if res.pdbres.strip() == f"{residue}" + res for res in st.residue if res.pdbres.strip() == residue ] central_solute_nums = [mol.molecule_number for mol in solute_molecules] # Extract solvation shells @@ -170,7 +164,7 @@ def extract_solvation_shells( # extract all solvent molecules solvent_molecules = [ - res for res in st.residue if res.pdbres.strip() == f"{residue}" + res for res in st.residue if res.pdbres.strip() == residue ] central_solvent_nums = [ mol.molecule_number for mol in solvent_molecules diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index ddbd61d..ba0b69e 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -64,8 +64,8 @@ def expand_shell( and not already expanded around. Then, continuously expand around them as long as we don't hit an atom limit. Args: st: Entire structure from the PDB file - shell_ats: Set of atoms in a shell (1-indexed) - central_solute: Index of the central solute atom in the shell + shell_ats: Set of atom indices (of `st`) in a shell (1-indexed) + central_solute: Molecule index (of 'st') of the central solute in the shell radius: Solvation radius (Angstroms) to consider solute_res_names: List of residue names that correspond to solute atoms in the simulation max_shell_size: Maximum size (in atoms) of the expanded shell @@ -73,15 +73,14 @@ def expand_shell( Structure object containing the expanded solvation shell """ # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell - if central_solute not in shell_ats: - shell_ats.add(central_solute) + shell_ats.add(central_solute) solutes_included = set([central_solute]) while len(shell_ats) < max_shell_size: old_shell_ats = shell_ats.copy() new_solutes = set() for at in shell_ats: - # atom is part of a non-central solute molecule - should expand the shell + # If atom is part of a non-central solute molecule - should expand the shell if ( st.atom[at].molecule_number not in solutes_included and st.atom[at].getResidue().pdbres.strip() in solute_res_names From b2b836de7fb772c7a438d6541a0ce2e94c10b8ac Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 13:23:43 -0700 Subject: [PATCH 29/45] option to skip solvent centered shells --- electrolytes/solvation_shell_extract.py | 167 ++++++++++++++---------- 1 file changed, 97 insertions(+), 70 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 5c1fbf7..614b0b7 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -30,6 +30,7 @@ def extract_solvation_shells( save_dir: str, system_name: str, solute_radii: List[float], + skip_solvent_centered_shells: bool, solvent_radii: List[float], max_shell_size: int, top_n: int, @@ -43,6 +44,7 @@ def extract_solvation_shells( save_dir: Directory in which to save extracted solvation shells. system_name: Name of the system - used for naming the save directory. solute_radii: List of shell radii to extract around solutes. + skip_solvent_centered_shells: Skip extracting solvent-centered shells. solvent_radii: List of shell radii to extract around solvents. max_shell_size: Maximum size (in atoms) of saved shells. top_n: Number of snapshots to extract per topology. @@ -148,87 +150,103 @@ def extract_solvation_shells( # TODO: seems like this is saving an extra line at the end of the xyz files st.write(os.path.join(save_path, f"shell_{i}.xyz")) - # Now repeat for solvents to capture solvent-solvent interactions - for species, residue in solvents.items(): - logging.info(f"Extracting shells around {species}") - for radius in solvent_radii: - logging.info(f"Radius = {radius} A") - filtered_shells = [] - for i, st in tqdm(enumerate(structures)): # loop over timesteps - # assign partial charges to atoms - for at, charge in zip(st.atom, partial_charges): - at.partial_charge = charge - - if i > 10: # TODO: fix this - break - - # extract all solvent molecules - solvent_molecules = [ - res for res in st.residue if res.pdbres.strip() == residue - ] - central_solvent_nums = [ - mol.molecule_number for mol in solvent_molecules - ] - - # Extract solvation shells - shells = [ - set( - analyze.evaluate_asl( - st, f"fillres within {radius} mol {mol_num}" + if not skip_solvent_centered_shells: + # Now repeat for solvents to capture solvent-solvent interactions + for species, residue in solvents.items(): + logging.info(f"Extracting shells around {species}") + for radius in solvent_radii: + logging.info(f"Radius = {radius} A") + filtered_shells = [] + for i, st in tqdm(enumerate(structures)): # loop over timesteps + # assign partial charges to atoms + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge + + if i > 10: # TODO: fix this + break + + # extract all solvent molecules + solvent_molecules = [ + res for res in st.residue if res.pdbres.strip() == residue + ] + central_solvent_nums = [ + mol.molecule_number for mol in solvent_molecules + ] + + # Extract solvation shells + shells = [ + set( + analyze.evaluate_asl( + st, f"fillres within {radius} mol {mol_num}" + ) + ) + for mol_num in central_solvent_nums + ] + + # Only keep the shells that have no solute atoms and below a maximum size + filtered_shells.extend( + filter_shells_by_size( + filter_shells_with_solute_atoms( + shells, st, solute_resnames + ), + max_shell_size, ) ) - for mol_num in central_solvent_nums + + # Choose a random subset of shells + assert ( + len(filtered_shells) > 0 + ), "No solute-free shells found for solvent" + # check that every shell is below the max size + for shell in filtered_shells: + assert ( + shell.atom_total <= max_shell_size + ), "Expanded shell too large" + random.shuffle(filtered_shells) + filtered_shells = filtered_shells[:1000] + + # Now compare the expanded shells and group them by similarity + # we will get lists of lists of shells where each list of structures are conformers of each other + logging.info("Grouping solvation shells into conformers") + # TODO: speed this up + grouped_shells = group_with_comparison(filtered_shells, are_conformers) + + # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) + grouped_shells = [ + renumber_molecules_to_match(items) for items in grouped_shells ] - # Only keep the shells that have no solute atoms and below a maximum size - filtered_shells.extend( - filter_shells_by_size( - filter_shells_with_solute_atoms(shells, st, solute_resnames), - max_shell_size, - ) + # Now extract the top N most diverse shells from each group + logging.info( + f"Extracting top {top_n} most diverse shells from each group" ) - - # Choose a random subset of shells - assert len(filtered_shells) > 0, "No solute-free shells found for solvent" - # check that every shell is below the max size - for shell in filtered_shells: - assert shell.atom_total <= max_shell_size, "Expanded shell too large" - random.shuffle(filtered_shells) - filtered_shells = filtered_shells[:1000] - - # Now compare the expanded shells and group them by similarity - # we will get lists of lists of shells where each list of structures are conformers of each other - logging.info("Grouping solvation shells into conformers") - # TODO: speed this up - grouped_shells = group_with_comparison(filtered_shells, are_conformers) - - # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) - grouped_shells = [ - renumber_molecules_to_match(items) for items in grouped_shells - ] - - # Now extract the top N most diverse shells from each group - logging.info(f"Extracting top {top_n} most diverse shells from each group") - final_shells = [] - # example grouping - set of structures - for shell_group in tqdm(grouped_shells): - filtered = filter_by_rmsd(shell_group, n=top_n) - final_shells.extend(filtered) - - # Save the final shells - logging.info(f"Saving final shells") - save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") - os.makedirs(save_path, exist_ok=True) - for i, st in enumerate(final_shells): - # TODO: seems like this is saving an extra line at the end of the xyz files - st.write(os.path.join(save_path, f"shell_{i}.xyz")) + final_shells = [] + # example grouping - set of structures + for shell_group in tqdm(grouped_shells): + filtered = filter_by_rmsd(shell_group, n=top_n) + final_shells.extend(filtered) + + # Save the final shells + logging.info(f"Saving final shells") + save_path = os.path.join( + save_dir, system_name, species, f"radius={radius}" + ) + os.makedirs(save_path, exist_ok=True) + for i, st in enumerate(final_shells): + # TODO: seems like this is saving an extra line at the end of the xyz files + st.write(os.path.join(save_path, f"shell_{i}.xyz")) if __name__ == "__main__": logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) - random.seed(10) parser = argparse.ArgumentParser() + parser.add_argument( + "--seed", + type=int, + default=10, + help="Random seed", + ) parser.add_argument( "--input_dir", type=str, @@ -246,6 +264,12 @@ def extract_solvation_shells( help="List of shell radii to extract around solutes", ) + parser.add_argument( + "--skip_solvent_centered_shells", + action="store_true", + help="Skip extracting solvent-centered shells", + ) + parser.add_argument( "--solvent_radii", type=list, @@ -269,11 +293,14 @@ def extract_solvation_shells( args = parser.parse_args() + random.seed(args.seed) + extract_solvation_shells( args.input_dir, args.save_dir, args.system_name, args.solute_radii, + args.skip_solvent_centered_shells, args.solvent_radii, args.max_shell_size, args.top_n, From cb1139ca8270c68ad63ba49d8dc539a79ca27370 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 13:46:46 -0700 Subject: [PATCH 30/45] remove equals from dir name --- electrolytes/solvation_shell_extract.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 614b0b7..84b4acd 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -144,7 +144,7 @@ def extract_solvation_shells( # Save the final shells logging.info(f"Saving final shells") - save_path = os.path.join(save_dir, system_name, species, f"radius={radius}") + save_path = os.path.join(save_dir, system_name, species, f"radius_{radius}") os.makedirs(save_path, exist_ok=True) for i, st in enumerate(final_shells): # TODO: seems like this is saving an extra line at the end of the xyz files @@ -229,7 +229,7 @@ def extract_solvation_shells( # Save the final shells logging.info(f"Saving final shells") save_path = os.path.join( - save_dir, system_name, species, f"radius={radius}" + save_dir, system_name, species, f"radius_{radius}" ) os.makedirs(save_path, exist_ok=True) for i, st in enumerate(final_shells): From f7bd798d288e5effe93d209b534f4fb0ea5fdeec Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 13:53:04 -0700 Subject: [PATCH 31/45] assign partial charges once outside loop --- electrolytes/solvation_shell_extract.py | 8 +++++--- 1 file changed, 5 insertions(+), 3 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 84b4acd..7ca085a 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -77,6 +77,11 @@ def extract_solvation_shells( # Read a structure structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) + # assign partial charges to atoms + for st in structures: + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge + # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin @@ -86,9 +91,6 @@ def extract_solvation_shells( logging.info(f"Radius = {radius} A") expanded_shells = [] for i, st in tqdm(enumerate(structures)): # loop over timesteps - # assign partial charges to atoms - for at, charge in zip(st.atom, partial_charges): - at.partial_charge = charge if i > 10: # TODO: fix this break From 68dabb2bcf77c430a65309850d2cbbfad8725d6c Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 13:58:51 -0700 Subject: [PATCH 32/45] partial charge assignment once up front --- electrolytes/solvation_shell_extract.py | 4 ++-- 1 file changed, 2 insertions(+), 2 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 7ca085a..ce7c0e4 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -78,13 +78,13 @@ def extract_solvation_shells( structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) # assign partial charges to atoms - for st in structures: + logging.info("Assigning partial charges to atoms") + for st in tqdm(structures): for at, charge in zip(st.atom, partial_charges): at.partial_charge = charge # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin - for species, residue in solutes.items(): logging.info(f"Extracting solvation shells around {species}") for radius in solute_radii: From ca95322ee8fd5e87fe4cf581cc02010719a623d2 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 14:03:18 -0700 Subject: [PATCH 33/45] remove size filtering function --- electrolytes/solvation_shell_extract.py | 16 ++++++++-------- electrolytes/solvation_shell_utils.py | 14 -------------- 2 files changed, 8 insertions(+), 22 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index ce7c0e4..73a7b55 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -17,7 +17,6 @@ renumber_molecules_to_match, filter_by_rmsd, filter_shells_with_solute_atoms, - filter_shells_by_size, ) from utils import validate_metadata_file from schrodinger.comparison import are_conformers @@ -186,14 +185,15 @@ def extract_solvation_shells( ] # Only keep the shells that have no solute atoms and below a maximum size - filtered_shells.extend( - filter_shells_by_size( - filter_shells_with_solute_atoms( - shells, st, solute_resnames - ), - max_shell_size, - ) + solute_free_shells = filter_shells_with_solute_atoms( + shells, st, solute_resnames ) + size_filtered_shells = [ + shell + for shell in solute_free_shells + if shell.atom_total <= max_shell_size + ] + filtered_shells.extend(size_filtered_shells) # Choose a random subset of shells assert ( diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index ba0b69e..ed9e0c1 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -12,20 +12,6 @@ from schrodinger.structure import Structure -def filter_shells_by_size( - shells: List[Structure], max_shell_size: int = 200 -) -> List[Structure]: - """ - Filter out shells that are larger than a certain size. - Args: - shells: List of shell structures - max_shell_size: Maximum size (in atoms) of the shell - Returns: - List of structures that correspond to shells that are smaller than max_size - """ - return [shell for shell in shells if shell.atom_total <= max_shell_size] - - def filter_shells_with_solute_atoms( shells: List[Set[int]], st: Structure, solute_res_names: List[str] ) -> List[Structure]: From eb12dd886ec993b73c653cb42ef09c6527f38e04 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 14:18:50 -0700 Subject: [PATCH 34/45] more explicit version of expand shells function --- electrolytes/solvation_shell_utils.py | 30 +++++++++++++++------------ 1 file changed, 17 insertions(+), 13 deletions(-) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index ed9e0c1..e621389 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -60,10 +60,9 @@ def expand_shell( """ # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell shell_ats.add(central_solute) - solutes_included = set([central_solute]) - while len(shell_ats) < max_shell_size: - old_shell_ats = shell_ats.copy() + + def get_new_solutes(st, shell_ats, solutes_included, solute_res_names): new_solutes = set() for at in shell_ats: # If atom is part of a non-central solute molecule - should expand the shell @@ -72,20 +71,26 @@ def expand_shell( and st.atom[at].getResidue().pdbres.strip() in solute_res_names ): new_solutes.add(st.atom[at].molecule_number) - - if new_solutes: - # add entire residues within solvation shell radius of any extra solute atoms - shell_ats.update( - analyze.evaluate_asl( - st, - f'fillres within {radius} mol {",".join([str(i) for i in new_solutes])}', - ) + return new_solutes + + new_solutes = get_new_solutes(st, shell_ats, solutes_included, solute_res_names) + while new_solutes: + # add entire residues within solvation shell radius of any extra solute atoms + new_shell_ats = shell_ats.union( + analyze.evaluate_asl( + st, + f'fillres within {radius} mol {",".join([str(i) for i in new_solutes])}', ) + ) + if len(new_shell_ats) <= max_shell_size: + shell_ats = new_shell_ats solutes_included.update(new_solutes) + new_solutes = get_new_solutes( + st, shell_ats, solutes_included, solute_res_names + ) else: break - shell_ats = old_shell_ats shell_ats = sorted(shell_ats) final_structure = st.extract(shell_ats, copy_props=True) @@ -94,7 +99,6 @@ def expand_shell( # contract everthing to be centered on our molecule of interest # (this will also handle if a molecule is split across a PBC) - clusterstruct.contract_structure2( final_structure, contract_on_atoms=[central_solute_idx] ) From f4327655f70f2e5d984a8c37c309c403b57c2b73 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 14:47:38 -0700 Subject: [PATCH 35/45] fix central solute molecule bug --- electrolytes/solvation_shell_extract.py | 8 ++++---- electrolytes/solvation_shell_utils.py | 12 +++++++----- 2 files changed, 11 insertions(+), 9 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 73a7b55..96cb2c4 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -77,10 +77,10 @@ def extract_solvation_shells( structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) # assign partial charges to atoms - logging.info("Assigning partial charges to atoms") - for st in tqdm(structures): - for at, charge in zip(st.atom, partial_charges): - at.partial_charge = charge + # logging.info("Assigning partial charges to atoms") + # for st in tqdm(structures): + # for at, charge in zip(st.atom, partial_charges): + # at.partial_charge = charge # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index e621389..18a385e 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -58,8 +58,8 @@ def expand_shell( Returns: Structure object containing the expanded solvation shell """ - # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell - shell_ats.add(central_solute) + # # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell + # shell_ats.add(st.molecule[central_solute].getAtomList()) solutes_included = set([central_solute]) def get_new_solutes(st, shell_ats, solutes_included, solute_res_names): @@ -94,13 +94,15 @@ def get_new_solutes(st, shell_ats, solutes_included, solute_res_names): shell_ats = sorted(shell_ats) final_structure = st.extract(shell_ats, copy_props=True) - # find index of central solute in the sorted shell_ats (adjust for 1-indexing) - central_solute_idx = shell_ats.index(central_solute) + 1 + # find index of first atom of the central solute in the sorted shell_ats (adjust for 1-indexing) + central_solute_atom_idx = ( + shell_ats.index(st.molecule[central_solute].getAtomList()[0]) + 1 + ) # contract everthing to be centered on our molecule of interest # (this will also handle if a molecule is split across a PBC) clusterstruct.contract_structure2( - final_structure, contract_on_atoms=[central_solute_idx] + final_structure, contract_on_atoms=[central_solute_atom_idx] ) return final_structure From 53b61014b6be825d2cbbcebdf14139c11b55d94c Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Tue, 2 Jul 2024 14:55:18 -0700 Subject: [PATCH 36/45] simplify filter solute function --- electrolytes/solvation_shell_extract.py | 8 ++++---- electrolytes/solvation_shell_utils.py | 11 ++++------- 2 files changed, 8 insertions(+), 11 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 96cb2c4..73a7b55 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -77,10 +77,10 @@ def extract_solvation_shells( structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) # assign partial charges to atoms - # logging.info("Assigning partial charges to atoms") - # for st in tqdm(structures): - # for at, charge in zip(st.atom, partial_charges): - # at.partial_charge = charge + logging.info("Assigning partial charges to atoms") + for st in tqdm(structures): + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 18a385e..cdb2cd5 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -24,15 +24,12 @@ def filter_shells_with_solute_atoms( Returns: List of Schrodinger structures that do not contain solute atoms """ - actual_shells = [st.extract(shell, copy_props=True) for shell in shells] + + solute_atoms = analyze.evaluate_asl(st, f'res {",".join(solute_res_names)}') filtered_shells = [ - shell - for shell in actual_shells - if not any( - at.getResidue().pdbres.strip() in solute_res_names for at in shell.atom - ) + shell for shell in shells if not shell.intersection(solute_atoms) ] - return filtered_shells + return [st.extract(shell, copy_props=True) for shell in filtered_shells] def expand_shell( From aa7d0244142c05b705c5d524647977c495e8fa82 Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Thu, 4 Jul 2024 09:40:53 -0700 Subject: [PATCH 37/45] turn off shell expansion if there are no solvents --- .gitignore | 1 + electrolytes/run_extraction.sh | 2 +- electrolytes/solvation_shell_extract.py | 50 ++++++++++++++++++------- electrolytes/solvation_shell_utils.py | 21 ++--------- 4 files changed, 41 insertions(+), 33 deletions(-) diff --git a/.gitignore b/.gitignore index 61755b7..0eea8d6 100644 --- a/.gitignore +++ b/.gitignore @@ -127,5 +127,6 @@ maestro_package/ # Misc notes.txt +*prof diff --git a/electrolytes/run_extraction.sh b/electrolytes/run_extraction.sh index fd2e72d..28cb49d 100755 --- a/electrolytes/run_extraction.sh +++ b/electrolytes/run_extraction.sh @@ -2,7 +2,7 @@ #TODO: can we automatically extract the names of all the solute atoms from the PDB file so we don't have to re-run this command for each solute? -$SCHRODINGER/run python3 solvation_shell_extract.py --input_dir 'testfiles/1' \ +$SCHRODINGER/run python3 -m cProfile -o output100.prof solvation_shell_extract.py --input_dir 'testfiles/1' \ --save_dir 'results' \ --system_name 'Li_BF4' \ No newline at end of file diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 73a7b55..5492edd 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -21,6 +21,7 @@ from utils import validate_metadata_file from schrodinger.comparison import are_conformers from schrodinger.application.jaguar.utils import group_with_comparison +from schrodinger.application.matsci import clusterstruct from schrodinger.structutils import rmsd @@ -77,10 +78,11 @@ def extract_solvation_shells( structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) # assign partial charges to atoms - logging.info("Assigning partial charges to atoms") - for st in tqdm(structures): - for at, charge in zip(st.atom, partial_charges): - at.partial_charge = charge + # TODO: fix this - the iterator over structures can only be called once + # logging.info("Assigning partial charges to atoms") + # for st in tqdm(structures): + # for at, charge in zip(st.atom, partial_charges): + # at.partial_charge = charge # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin @@ -91,7 +93,7 @@ def extract_solvation_shells( expanded_shells = [] for i, st in tqdm(enumerate(structures)): # loop over timesteps - if i > 10: # TODO: fix this + if i > 100: # TODO: fix this break # extract all solute molecules @@ -110,14 +112,34 @@ def extract_solvation_shells( ] # Now expand the shells - for shell, central_solute in zip(shells, central_solute_nums): - expanded_shell = expand_shell( - st, - shell, - central_solute, - radius, - solute_resnames, - max_shell_size=max_shell_size, + for shell_ats, central_solute in zip(shells, central_solute_nums): + expanded_shell_ats = shell_ats + # If we have a solvent-free system, don't expand shells around solutes, + # because we'll always have solutes and will never terminate + if solvent_resnames: + expanded_shell_ats = expand_shell( + st, + shell_ats, + central_solute, + radius, + solute_resnames, + max_shell_size=max_shell_size, + ) + expanded_shell_ats = sorted(expanded_shell_ats) + expanded_shell = st.extract(expanded_shell_ats, copy_props=True) + + # find index of first atom of the central solute in the sorted shell_ats (adjust for 1-indexing) + central_solute_atom_idx = ( + expanded_shell_ats.index( + st.molecule[central_solute].getAtomList()[0] + ) + + 1 + ) + + # contract everthing to be centered on our molecule of interest + # (this will also handle if a molecule is split across a PBC) + clusterstruct.contract_structure2( + expanded_shell, contract_on_atoms=[central_solute_atom_idx] ) assert ( expanded_shell.atom_total <= max_shell_size @@ -163,7 +185,7 @@ def extract_solvation_shells( for at, charge in zip(st.atom, partial_charges): at.partial_charge = charge - if i > 10: # TODO: fix this + if i > 100: # TODO: fix this break # extract all solvent molecules diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index cdb2cd5..c2f16bd 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -39,7 +39,7 @@ def expand_shell( radius: float, solute_res_names: List[str], max_shell_size: int = 200, -) -> Structure: +) -> Set[int]: """ Expands a solvation shell. If there are any (non-central) solutes present in the shell, recursively include shells around those solutes. @@ -53,10 +53,8 @@ def expand_shell( solute_res_names: List of residue names that correspond to solute atoms in the simulation max_shell_size: Maximum size (in atoms) of the expanded shell Returns: - Structure object containing the expanded solvation shell + Set of atom indices (of `st`) of the expanded shell (1-indexed) """ - # # TODO: I'm not sure why we have to do this, but sometimes the central solute is not in the shell - # shell_ats.add(st.molecule[central_solute].getAtomList()) solutes_included = set([central_solute]) def get_new_solutes(st, shell_ats, solutes_included, solute_res_names): @@ -88,20 +86,7 @@ def get_new_solutes(st, shell_ats, solutes_included, solute_res_names): else: break - shell_ats = sorted(shell_ats) - final_structure = st.extract(shell_ats, copy_props=True) - - # find index of first atom of the central solute in the sorted shell_ats (adjust for 1-indexing) - central_solute_atom_idx = ( - shell_ats.index(st.molecule[central_solute].getAtomList()[0]) + 1 - ) - - # contract everthing to be centered on our molecule of interest - # (this will also handle if a molecule is split across a PBC) - clusterstruct.contract_structure2( - final_structure, contract_on_atoms=[central_solute_atom_idx] - ) - return final_structure + return shell_ats def filter_by_rmsd(shells: List[Structure], n: int = 20) -> List[Structure]: From 34d2f2187a2824c8680f3c0705383df41dde475c Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Thu, 4 Jul 2024 10:19:05 -0700 Subject: [PATCH 38/45] lognormal sampling of max size --- electrolytes/solvation_shell_extract.py | 9 ++++++++- electrolytes/solvation_shell_utils.py | 16 ++++++++++++++++ 2 files changed, 24 insertions(+), 1 deletion(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 5492edd..bfdf7a8 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -17,6 +17,7 @@ renumber_molecules_to_match, filter_by_rmsd, filter_shells_with_solute_atoms, + generate_lognormal_samples, ) from utils import validate_metadata_file from schrodinger.comparison import are_conformers @@ -117,13 +118,19 @@ def extract_solvation_shells( # If we have a solvent-free system, don't expand shells around solutes, # because we'll always have solutes and will never terminate if solvent_resnames: + # TODO: how to choose the mean/scale for sampling? + # Should the mean be set to the number of atoms in the non-expanded shell? + upper_bound = max( + len(shell_ats), generate_lognormal_samples()[0] + ) + upper_bound = min(upper_bound, max_shell_size) expanded_shell_ats = expand_shell( st, shell_ats, central_solute, radius, solute_resnames, - max_shell_size=max_shell_size, + max_shell_size=upper_bound, ) expanded_shell_ats = sorted(expanded_shell_ats) expanded_shell = st.extract(expanded_shell_ats, copy_props=True) diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index c2f16bd..6b19441 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -12,6 +12,22 @@ from schrodinger.structure import Structure +def generate_lognormal_samples(loc=75, sigma=0.45, size=1): + """ + Generate random samples from a lognormal distribution. + + Parameters: + - loc: float, mean of the distribution + - sigma: float, standard deviation of the log of the distribution + - size: int, number of samples to generate (default is 1000) + + Returns: + - samples: numpy array, random samples from the lognormal distribution + """ + samples = np.random.lognormal(mean=np.log(loc), sigma=sigma, size=size) + return samples + + def filter_shells_with_solute_atoms( shells: List[Set[int]], st: Structure, solute_res_names: List[str] ) -> List[Structure]: From a51ea9be470dc28110b48be27f4aad5a29cb74ce Mon Sep 17 00:00:00 2001 From: Sanjeev Raja Date: Thu, 4 Jul 2024 10:58:09 -0700 Subject: [PATCH 39/45] option to subsample solutes/solvents per frame --- electrolytes/solvation_shell_extract.py | 34 ++++++++++++++++++------- 1 file changed, 25 insertions(+), 9 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index bfdf7a8..17ae4b4 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -33,6 +33,7 @@ def extract_solvation_shells( solute_radii: List[float], skip_solvent_centered_shells: bool, solvent_radii: List[float], + shells_per_frame: int, max_shell_size: int, top_n: int, ): @@ -47,6 +48,7 @@ def extract_solvation_shells( solute_radii: List of shell radii to extract around solutes. skip_solvent_centered_shells: Skip extracting solvent-centered shells. solvent_radii: List of shell radii to extract around solvents. + shells_per_frame: Number of solutes or solvents per MD simulation frame from which to extract candidate shells. max_shell_size: Maximum size (in atoms) of saved shells. top_n: Number of snapshots to extract per topology. """ @@ -94,13 +96,15 @@ def extract_solvation_shells( expanded_shells = [] for i, st in tqdm(enumerate(structures)): # loop over timesteps - if i > 100: # TODO: fix this - break - # extract all solute molecules solute_molecules = [ res for res in st.residue if res.pdbres.strip() == residue ] + + # Subsample a random set of k solute molecules + if shells_per_frame > 0: + solute_molecules = random.sample(solute_molecules, shells_per_frame) + central_solute_nums = [mol.molecule_number for mol in solute_molecules] # Extract solvation shells shells = [ @@ -168,17 +172,18 @@ def extract_solvation_shells( logging.info(f"Extracting top {top_n} most diverse shells from each group") final_shells = [] # example grouping - set of structures - for shell_group in tqdm(grouped_shells): + for group_idx, shell_group in tqdm(enumerate(grouped_shells)): filtered = filter_by_rmsd(shell_group, n=top_n) + filtered = [(group_idx, st) for st in filtered] final_shells.extend(filtered) # Save the final shells logging.info(f"Saving final shells") save_path = os.path.join(save_dir, system_name, species, f"radius_{radius}") os.makedirs(save_path, exist_ok=True) - for i, st in enumerate(final_shells): + for i, (group_idx, st) in enumerate(final_shells): # TODO: seems like this is saving an extra line at the end of the xyz files - st.write(os.path.join(save_path, f"shell_{i}.xyz")) + st.write(os.path.join(save_path, f"group_{group_idx}" f"shell_{i}.xyz")) if not skip_solvent_centered_shells: # Now repeat for solvents to capture solvent-solvent interactions @@ -192,13 +197,16 @@ def extract_solvation_shells( for at, charge in zip(st.atom, partial_charges): at.partial_charge = charge - if i > 100: # TODO: fix this - break - # extract all solvent molecules solvent_molecules = [ res for res in st.residue if res.pdbres.strip() == residue ] + + # Subsample a random set of k solvent molecules + if shells_per_frame > 0: + solvent_molecules = random.sample( + solvent_molecules, shells_per_frame + ) central_solvent_nums = [ mol.molecule_number for mol in solvent_molecules ] @@ -308,6 +316,13 @@ def extract_solvation_shells( help="List of shell radii to extract around solvents", ) + parser.add_argument( + "--shells_per_frame", + type=int, + default=-1, + help="Number of solutes or solvents per MD simulation frame from which to extract candidate shells", + ) + parser.add_argument( "--max_shell_size", type=int, @@ -333,6 +348,7 @@ def extract_solvation_shells( args.solute_radii, args.skip_solvent_centered_shells, args.solvent_radii, + args.shells_per_frame, args.max_shell_size, args.top_n, ) From 3e65d581448eafc0becbd382e0f5a6457b6319ad Mon Sep 17 00:00:00 2001 From: Daniel Levine Date: Tue, 9 Jul 2024 17:29:30 +0000 Subject: [PATCH 40/45] speedups for are_conformers --- electrolytes/solvation_shell_extract.py | 83 +++++++++++++++++-------- 1 file changed, 56 insertions(+), 27 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 17ae4b4..61a3005 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -9,6 +9,7 @@ import json import argparse import numpy as np +from collections import Counter from schrodinger.structure import StructureReader from schrodinger.structutils import analyze @@ -78,14 +79,12 @@ def extract_solvation_shells( solvent_resnames = set(solvents.values()) # Read a structure - structures = StructureReader(os.path.join(input_dir, "system_output.pdb")) - + structures = list(StructureReader(os.path.join(input_dir, "system_output.pdb")))[:10] # assign partial charges to atoms - # TODO: fix this - the iterator over structures can only be called once - # logging.info("Assigning partial charges to atoms") - # for st in tqdm(structures): - # for at, charge in zip(st.atom, partial_charges): - # at.partial_charge = charge + logging.info("Assigning partial charges to atoms") + for st in tqdm(structures): + for at, charge in zip(st.atom, partial_charges): + at.partial_charge = charge # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin @@ -94,7 +93,7 @@ def extract_solvation_shells( for radius in solute_radii: logging.info(f"Radius = {radius} A") expanded_shells = [] - for i, st in tqdm(enumerate(structures)): # loop over timesteps + for i, st in tqdm(enumerate(structures), total=len(structures)): # loop over timesteps # extract all solute molecules solute_molecules = [ @@ -136,16 +135,13 @@ def extract_solvation_shells( solute_resnames, max_shell_size=upper_bound, ) - expanded_shell_ats = sorted(expanded_shell_ats) + #expanded_shell_ats = sorted(expanded_shell_ats) + central_at = st.molecule[central_solute].atom[1] + central_at.property['b_m_central'] = True expanded_shell = st.extract(expanded_shell_ats, copy_props=True) # find index of first atom of the central solute in the sorted shell_ats (adjust for 1-indexing) - central_solute_atom_idx = ( - expanded_shell_ats.index( - st.molecule[central_solute].getAtomList()[0] - ) - + 1 - ) + central_solute_atom_idx = next(at for at in expanded_shell.atom if at.property.pop('b_m_central', False)).index # contract everthing to be centered on our molecule of interest # (this will also handle if a molecule is split across a PBC) @@ -161,7 +157,10 @@ def extract_solvation_shells( # we will get lists of lists of shells where each list of structures are conformers of each other logging.info("Grouping solvation shells into conformers") # TODO: speed this up - grouped_shells = group_with_comparison(expanded_shells, are_conformers) + isomeric_shells = group_with_comparison(expanded_shells, are_isomeric_molecules) + grouped_shells = [] + for isomer_group in isomeric_shells: + grouped_shells.extend(groupby_molecules_are_conformers(isomer_group)) # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) grouped_shells = [ @@ -172,7 +171,7 @@ def extract_solvation_shells( logging.info(f"Extracting top {top_n} most diverse shells from each group") final_shells = [] # example grouping - set of structures - for group_idx, shell_group in tqdm(enumerate(grouped_shells)): + for group_idx, shell_group in tqdm(enumerate(grouped_shells), total=len(grouped_shells)): filtered = filter_by_rmsd(shell_group, n=top_n) filtered = [(group_idx, st) for st in filtered] final_shells.extend(filtered) @@ -183,6 +182,7 @@ def extract_solvation_shells( os.makedirs(save_path, exist_ok=True) for i, (group_idx, st) in enumerate(final_shells): # TODO: seems like this is saving an extra line at the end of the xyz files + # DSL: So what? st.write(os.path.join(save_path, f"group_{group_idx}" f"shell_{i}.xyz")) if not skip_solvent_centered_shells: @@ -192,11 +192,7 @@ def extract_solvation_shells( for radius in solvent_radii: logging.info(f"Radius = {radius} A") filtered_shells = [] - for i, st in tqdm(enumerate(structures)): # loop over timesteps - # assign partial charges to atoms - for at, charge in zip(st.atom, partial_charges): - at.partial_charge = charge - + for i, st in tqdm(enumerate(structures), total=len(structures)): # loop over timesteps # extract all solvent molecules solvent_molecules = [ res for res in st.residue if res.pdbres.strip() == residue @@ -233,9 +229,7 @@ def extract_solvation_shells( filtered_shells.extend(size_filtered_shells) # Choose a random subset of shells - assert ( - len(filtered_shells) > 0 - ), "No solute-free shells found for solvent" + assert filtered_shells, "No solute-free shells found for solvent" # check that every shell is below the max size for shell in filtered_shells: assert ( @@ -247,8 +241,7 @@ def extract_solvation_shells( # Now compare the expanded shells and group them by similarity # we will get lists of lists of shells where each list of structures are conformers of each other logging.info("Grouping solvation shells into conformers") - # TODO: speed this up - grouped_shells = group_with_comparison(filtered_shells, are_conformers) + grouped_shells = group_with_comparison(filtered_shells, are_isomeric_molecules) # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) grouped_shells = [ @@ -275,6 +268,42 @@ def extract_solvation_shells( # TODO: seems like this is saving an extra line at the end of the xyz files st.write(os.path.join(save_path, f"shell_{i}.xyz")) +def are_isomeric_molecules(st1, st2): + isomers = st1.mol_total == st2.mol_total and st1.atom_total == st2.atom_total + if isomers: + cnt1 = {frozenset(Counter(mol.atom).items()) for mol in st1.molecule} + cnt2 = {frozenset(Counter(mol.atom).items()) for mol in st2.molecule} + isomers = cnt1 == cnt2 + return isomers + +def groupby_molecules_are_conformers(st_list): + def are_same_group_counts(group1, group2): + return {count for count, _ in group1} == {count for count, _ in group2} + + def are_groups_conformers(group1, group2): + matched_groups = 0 + for count1, st1 in group1: + for count2, st2 in group2: + if count1 == count2 and are_conformers(st1, st2): + matched_groups += 1 + break + return matched_groups == len(group1) + + mol_to_st = {} + for st in st_list: + mol_list = [mol.extractStructure() for mol in st.molecule] + mol_list.sort(key=lambda x: x.atom_total) + grouped_mol_list = group_with_comparison(mol_list, are_conformers) + st_mols = frozenset((len(grp), grp[0]) for grp in grouped_mol_list) + mol_to_st[st_mols] = st + + grouped_by_molecular_counts = group_with_comparison(mol_to_st.keys(), are_same_group_counts) + conf_groups = [] + for groups in grouped_by_molecular_counts: + conf_groups.extend(group_with_comparison(groups, are_groups_conformers)) + conf_groups = [[mol_to_st[grp] for grp in cgroup] for cgroup in conf_groups] + return conf_groups + if __name__ == "__main__": logging.basicConfig(level=os.environ.get("LOGLEVEL", "INFO")) From 0e54a944e801cca26da72a9840f4a582cba40651 Mon Sep 17 00:00:00 2001 From: Daniel Levine Date: Tue, 9 Jul 2024 20:03:54 +0000 Subject: [PATCH 41/45] cleanup --- electrolytes/solvation_shell_extract.py | 103 +++++++++++++++--------- 1 file changed, 65 insertions(+), 38 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 61a3005..031464c 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -79,7 +79,7 @@ def extract_solvation_shells( solvent_resnames = set(solvents.values()) # Read a structure - structures = list(StructureReader(os.path.join(input_dir, "system_output.pdb")))[:10] + structures = list(StructureReader(os.path.join(input_dir, "system_output.pdb"))) # assign partial charges to atoms logging.info("Assigning partial charges to atoms") for st in tqdm(structures): @@ -93,7 +93,9 @@ def extract_solvation_shells( for radius in solute_radii: logging.info(f"Radius = {radius} A") expanded_shells = [] - for i, st in tqdm(enumerate(structures), total=len(structures)): # loop over timesteps + for i, st in tqdm( + enumerate(structures), total=len(structures) + ): # loop over timesteps # extract all solute molecules solute_molecules = [ @@ -135,13 +137,16 @@ def extract_solvation_shells( solute_resnames, max_shell_size=upper_bound, ) - #expanded_shell_ats = sorted(expanded_shell_ats) central_at = st.molecule[central_solute].atom[1] - central_at.property['b_m_central'] = True + central_at.property["b_m_central"] = True expanded_shell = st.extract(expanded_shell_ats, copy_props=True) # find index of first atom of the central solute in the sorted shell_ats (adjust for 1-indexing) - central_solute_atom_idx = next(at for at in expanded_shell.atom if at.property.pop('b_m_central', False)).index + central_solute_atom_idx = next( + at + for at in expanded_shell.atom + if at.property.pop("b_m_central", False) + ).index # contract everthing to be centered on our molecule of interest # (this will also handle if a molecule is split across a PBC) @@ -157,7 +162,9 @@ def extract_solvation_shells( # we will get lists of lists of shells where each list of structures are conformers of each other logging.info("Grouping solvation shells into conformers") # TODO: speed this up - isomeric_shells = group_with_comparison(expanded_shells, are_isomeric_molecules) + isomeric_shells = group_with_comparison( + expanded_shells, are_isomeric_molecules + ) grouped_shells = [] for isomer_group in isomeric_shells: grouped_shells.extend(groupby_molecules_are_conformers(isomer_group)) @@ -171,7 +178,9 @@ def extract_solvation_shells( logging.info(f"Extracting top {top_n} most diverse shells from each group") final_shells = [] # example grouping - set of structures - for group_idx, shell_group in tqdm(enumerate(grouped_shells), total=len(grouped_shells)): + for group_idx, shell_group in tqdm( + enumerate(grouped_shells), total=len(grouped_shells) + ): filtered = filter_by_rmsd(shell_group, n=top_n) filtered = [(group_idx, st) for st in filtered] final_shells.extend(filtered) @@ -192,7 +201,9 @@ def extract_solvation_shells( for radius in solvent_radii: logging.info(f"Radius = {radius} A") filtered_shells = [] - for i, st in tqdm(enumerate(structures), total=len(structures)): # loop over timesteps + for i, st in tqdm( + enumerate(structures), total=len(structures) + ): # loop over timesteps # extract all solvent molecules solvent_molecules = [ res for res in st.residue if res.pdbres.strip() == residue @@ -241,7 +252,9 @@ def extract_solvation_shells( # Now compare the expanded shells and group them by similarity # we will get lists of lists of shells where each list of structures are conformers of each other logging.info("Grouping solvation shells into conformers") - grouped_shells = group_with_comparison(filtered_shells, are_isomeric_molecules) + grouped_shells = group_with_comparison( + filtered_shells, are_isomeric_molecules + ) # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) grouped_shells = [ @@ -268,41 +281,55 @@ def extract_solvation_shells( # TODO: seems like this is saving an extra line at the end of the xyz files st.write(os.path.join(save_path, f"shell_{i}.xyz")) + def are_isomeric_molecules(st1, st2): - isomers = st1.mol_total == st2.mol_total and st1.atom_total == st2.atom_total + isomers = st1.atom_total == st2.atom_total and st1.mol_total == st2.mol_total + if isomers: + isomers = Counter(at.atomic_number for at in st1.atom) == Counter( + at.atomic_number for at in st2.atom + ) if isomers: - cnt1 = {frozenset(Counter(mol.atom).items()) for mol in st1.molecule} - cnt2 = {frozenset(Counter(mol.atom).items()) for mol in st2.molecule} + cnt1 = { + frozenset(Counter(at.atomic_number for at in mol.atom).items()) + for mol in st1.molecule + } + cnt2 = { + frozenset(Counter(at.atomic_number for at in mol.atom).items()) + for mol in st2.molecule + } isomers = cnt1 == cnt2 return isomers + def groupby_molecules_are_conformers(st_list): - def are_same_group_counts(group1, group2): - return {count for count, _ in group1} == {count for count, _ in group2} - - def are_groups_conformers(group1, group2): - matched_groups = 0 - for count1, st1 in group1: - for count2, st2 in group2: - if count1 == count2 and are_conformers(st1, st2): - matched_groups += 1 - break - return matched_groups == len(group1) - - mol_to_st = {} - for st in st_list: - mol_list = [mol.extractStructure() for mol in st.molecule] - mol_list.sort(key=lambda x: x.atom_total) - grouped_mol_list = group_with_comparison(mol_list, are_conformers) - st_mols = frozenset((len(grp), grp[0]) for grp in grouped_mol_list) - mol_to_st[st_mols] = st - - grouped_by_molecular_counts = group_with_comparison(mol_to_st.keys(), are_same_group_counts) - conf_groups = [] - for groups in grouped_by_molecular_counts: - conf_groups.extend(group_with_comparison(groups, are_groups_conformers)) - conf_groups = [[mol_to_st[grp] for grp in cgroup] for cgroup in conf_groups] - return conf_groups + def are_same_group_counts(group1, group2): + return {count for count, _ in group1} == {count for count, _ in group2} + + def are_groups_conformers(group1, group2): + matched_groups = 0 + for count1, st1 in group1: + for count2, st2 in group2: + if count1 == count2 and are_conformers(st1, st2): + matched_groups += 1 + break + return matched_groups == len(group1) + + mol_to_st = {} + for st in st_list: + mol_list = [mol.extractStructure() for mol in st.molecule] + mol_list.sort(key=lambda x: x.atom_total) + grouped_mol_list = group_with_comparison(mol_list, are_conformers) + st_mols = frozenset((len(grp), grp[0]) for grp in grouped_mol_list) + mol_to_st[st_mols] = st + + grouped_by_molecular_counts = group_with_comparison( + mol_to_st.keys(), are_same_group_counts + ) + conf_groups = [] + for groups in grouped_by_molecular_counts: + conf_groups.extend(group_with_comparison(groups, are_groups_conformers)) + conf_groups = [[mol_to_st[grp] for grp in cgroup] for cgroup in conf_groups] + return conf_groups if __name__ == "__main__": From 3966421058b65006a0aec8ba086d10a22d9e07df Mon Sep 17 00:00:00 2001 From: Daniel Levine Date: Wed, 10 Jul 2024 00:45:03 +0000 Subject: [PATCH 42/45] some logging, restrict to 100 frames for now --- electrolytes/solvation_shell_extract.py | 7 ++++--- 1 file changed, 4 insertions(+), 3 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 031464c..5566548 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -79,7 +79,7 @@ def extract_solvation_shells( solvent_resnames = set(solvents.values()) # Read a structure - structures = list(StructureReader(os.path.join(input_dir, "system_output.pdb"))) + structures = list(StructureReader(os.path.join(input_dir, "system_output.pdb")))[:100] # assign partial charges to atoms logging.info("Assigning partial charges to atoms") for st in tqdm(structures): @@ -150,7 +150,7 @@ def extract_solvation_shells( # contract everthing to be centered on our molecule of interest # (this will also handle if a molecule is split across a PBC) - clusterstruct.contract_structure2( + clusterstruct.contract_structure( expanded_shell, contract_on_atoms=[central_solute_atom_idx] ) assert ( @@ -165,8 +165,9 @@ def extract_solvation_shells( isomeric_shells = group_with_comparison( expanded_shells, are_isomeric_molecules ) + logging.info("Grouped into isomers") grouped_shells = [] - for isomer_group in isomeric_shells: + for isomer_group in tqdm(isomeric_shells): grouped_shells.extend(groupby_molecules_are_conformers(isomer_group)) # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) From c877a8b4003463b9bcf137a4bf50018d64e032da Mon Sep 17 00:00:00 2001 From: Daniel Levine Date: Wed, 10 Jul 2024 00:51:20 +0000 Subject: [PATCH 43/45] basic docstrings --- electrolytes/solvation_shell_extract.py | 11 +++++++++++ 1 file changed, 11 insertions(+) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 5566548..21f729f 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -284,6 +284,13 @@ def extract_solvation_shells( def are_isomeric_molecules(st1, st2): + """ + Determine if two structures have molecules which are isomers of each other. + + This is stronger than just ensuring that the structures are isomers and should + be sufficient for cases of just solvents as there are no expected topological + differences. + """ isomers = st1.atom_total == st2.atom_total and st1.mol_total == st2.mol_total if isomers: isomers = Counter(at.atomic_number for at in st1.atom) == Counter( @@ -303,6 +310,10 @@ def are_isomeric_molecules(st1, st2): def groupby_molecules_are_conformers(st_list): + """ + Given a list of Structures which are assumed to have isomeric molecules, + partition the structures by conformers. + """ def are_same_group_counts(group1, group2): return {count for count, _ in group1} == {count for count, _ in group2} From 29634805110a9e77b1b60cd4bf546daea37fb227 Mon Sep 17 00:00:00 2001 From: Daniel Levine Date: Wed, 10 Jul 2024 18:07:53 +0000 Subject: [PATCH 44/45] refactor into separate functions, re-use code --- electrolytes/solvation_shell_extract.py | 414 +++++++++++++----------- electrolytes/solvation_shell_utils.py | 31 +- 2 files changed, 232 insertions(+), 213 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index 21f729f..a25dc52 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -1,30 +1,29 @@ -from typing import List import logging +from typing import List logging.basicConfig(level=logging.INFO) -import random -import os -from tqdm import tqdm -import json import argparse -import numpy as np +import json +import os +import random from collections import Counter -from schrodinger.structure import StructureReader +import numpy as np +from schrodinger.application.jaguar.utils import group_with_comparison +from schrodinger.application.matsci import clusterstruct +from schrodinger.comparison import are_conformers +from schrodinger.structure import Structure, StructureReader from schrodinger.structutils import analyze +from tqdm import tqdm + from solvation_shell_utils import ( expand_shell, - renumber_molecules_to_match, filter_by_rmsd, - filter_shells_with_solute_atoms, generate_lognormal_samples, + renumber_molecules_to_match, ) from utils import validate_metadata_file -from schrodinger.comparison import are_conformers -from schrodinger.application.jaguar.utils import group_with_comparison -from schrodinger.application.matsci import clusterstruct -from schrodinger.structutils import rmsd def extract_solvation_shells( @@ -55,7 +54,6 @@ def extract_solvation_shells( """ # Read a structure and metadata file - # TODO: add charges logging.info("Reading structure and metadata files") # Read metadata @@ -68,18 +66,21 @@ def extract_solvation_shells( solutes = {} solvents = {} - for res, species, type in zip( + for res, species, spec_type in zip( metadata["residue"], metadata["species"], metadata["solute_or_solvent"] ): - if type == "solute": + if spec_type == "solute": solutes[species] = res - elif type == "solvent": + elif spec_type == "solvent": solvents[species] = res + spec_dicts = {"solute": solutes, "solvent": solvents} solute_resnames = set(solutes.values()) solvent_resnames = set(solvents.values()) - # Read a structure - structures = list(StructureReader(os.path.join(input_dir, "system_output.pdb")))[:100] + # Read structures + structures = list(StructureReader(os.path.join(input_dir, "system_output.pdb")))[ + :100 + ] # assign partial charges to atoms logging.info("Assigning partial charges to atoms") for st in tqdm(structures): @@ -88,174 +89,41 @@ def extract_solvation_shells( # For each solute: extract shells around the solute of some heuristic radii and bin by composition/graph hash # Choose the N most diverse in each bin - for species, residue in solutes.items(): - logging.info(f"Extracting solvation shells around {species}") - for radius in solute_radii: - logging.info(f"Radius = {radius} A") - expanded_shells = [] - for i, st in tqdm( - enumerate(structures), total=len(structures) - ): # loop over timesteps - - # extract all solute molecules - solute_molecules = [ - res for res in st.residue if res.pdbres.strip() == residue - ] - - # Subsample a random set of k solute molecules - if shells_per_frame > 0: - solute_molecules = random.sample(solute_molecules, shells_per_frame) - - central_solute_nums = [mol.molecule_number for mol in solute_molecules] - # Extract solvation shells - shells = [ - set( - analyze.evaluate_asl( - st, f"fillres within {radius} mol {mol_num}" - ) - ) - for mol_num in central_solute_nums - ] + spec_types = ["solute"] + if not skip_solvent_centered_shells: + spec_types.append("solvent") - # Now expand the shells - for shell_ats, central_solute in zip(shells, central_solute_nums): - expanded_shell_ats = shell_ats - # If we have a solvent-free system, don't expand shells around solutes, - # because we'll always have solutes and will never terminate - if solvent_resnames: - # TODO: how to choose the mean/scale for sampling? - # Should the mean be set to the number of atoms in the non-expanded shell? - upper_bound = max( - len(shell_ats), generate_lognormal_samples()[0] - ) - upper_bound = min(upper_bound, max_shell_size) - expanded_shell_ats = expand_shell( + for spec_type in spec_types: + for species, residue in spec_dicts[spec_type].items(): + logging.info(f"Extracting solvation shells around {species}") + for radius in solute_radii: + logging.info(f"Radius = {radius} A") + extracted_shells = [] + for i, st in tqdm( + enumerate(structures), total=len(structures) + ): # loop over timesteps + extracted_shells.extend( + extract_residue_from_structure( st, - shell_ats, - central_solute, radius, + residue, + spec_type, solute_resnames, - max_shell_size=upper_bound, + solvent_resnames, + shells_per_frame, + max_shell_size, ) - central_at = st.molecule[central_solute].atom[1] - central_at.property["b_m_central"] = True - expanded_shell = st.extract(expanded_shell_ats, copy_props=True) - - # find index of first atom of the central solute in the sorted shell_ats (adjust for 1-indexing) - central_solute_atom_idx = next( - at - for at in expanded_shell.atom - if at.property.pop("b_m_central", False) - ).index - - # contract everthing to be centered on our molecule of interest - # (this will also handle if a molecule is split across a PBC) - clusterstruct.contract_structure( - expanded_shell, contract_on_atoms=[central_solute_atom_idx] ) - assert ( - expanded_shell.atom_total <= max_shell_size - ), "Expanded shell too large" - expanded_shells.append(expanded_shell) - - # Now compare the expanded shells and group them by similarity - # we will get lists of lists of shells where each list of structures are conformers of each other - logging.info("Grouping solvation shells into conformers") - # TODO: speed this up - isomeric_shells = group_with_comparison( - expanded_shells, are_isomeric_molecules - ) - logging.info("Grouped into isomers") - grouped_shells = [] - for isomer_group in tqdm(isomeric_shells): - grouped_shells.extend(groupby_molecules_are_conformers(isomer_group)) - - # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) - grouped_shells = [ - renumber_molecules_to_match(items) for items in grouped_shells - ] - - # Now extract the top N most diverse shells from each group - logging.info(f"Extracting top {top_n} most diverse shells from each group") - final_shells = [] - # example grouping - set of structures - for group_idx, shell_group in tqdm( - enumerate(grouped_shells), total=len(grouped_shells) - ): - filtered = filter_by_rmsd(shell_group, n=top_n) - filtered = [(group_idx, st) for st in filtered] - final_shells.extend(filtered) - - # Save the final shells - logging.info(f"Saving final shells") - save_path = os.path.join(save_dir, system_name, species, f"radius_{radius}") - os.makedirs(save_path, exist_ok=True) - for i, (group_idx, st) in enumerate(final_shells): - # TODO: seems like this is saving an extra line at the end of the xyz files - # DSL: So what? - st.write(os.path.join(save_path, f"group_{group_idx}" f"shell_{i}.xyz")) - if not skip_solvent_centered_shells: - # Now repeat for solvents to capture solvent-solvent interactions - for species, residue in solvents.items(): - logging.info(f"Extracting shells around {species}") - for radius in solvent_radii: - logging.info(f"Radius = {radius} A") - filtered_shells = [] - for i, st in tqdm( - enumerate(structures), total=len(structures) - ): # loop over timesteps - # extract all solvent molecules - solvent_molecules = [ - res for res in st.residue if res.pdbres.strip() == residue - ] - - # Subsample a random set of k solvent molecules - if shells_per_frame > 0: - solvent_molecules = random.sample( - solvent_molecules, shells_per_frame - ) - central_solvent_nums = [ - mol.molecule_number for mol in solvent_molecules - ] - - # Extract solvation shells - shells = [ - set( - analyze.evaluate_asl( - st, f"fillres within {radius} mol {mol_num}" - ) - ) - for mol_num in central_solvent_nums - ] + if spec_type == "solvent": + assert extracted_shells, "No solute-free shells found for solvent" + # DSL: Is the really an assertion error? Or just sad but we should soldier on (i.e. continue) - # Only keep the shells that have no solute atoms and below a maximum size - solute_free_shells = filter_shells_with_solute_atoms( - shells, st, solute_resnames - ) - size_filtered_shells = [ - shell - for shell in solute_free_shells - if shell.atom_total <= max_shell_size - ] - filtered_shells.extend(size_filtered_shells) - - # Choose a random subset of shells - assert filtered_shells, "No solute-free shells found for solvent" - # check that every shell is below the max size - for shell in filtered_shells: - assert ( - shell.atom_total <= max_shell_size - ), "Expanded shell too large" - random.shuffle(filtered_shells) - filtered_shells = filtered_shells[:1000] - - # Now compare the expanded shells and group them by similarity - # we will get lists of lists of shells where each list of structures are conformers of each other - logging.info("Grouping solvation shells into conformers") - grouped_shells = group_with_comparison( - filtered_shells, are_isomeric_molecules - ) + # Choose a random subset of shells + random.shuffle(extracted_shells) + extracted_shells = extracted_shells[:1000] + + grouped_shells = group_shells(extracted_shells, spec_type) # Now ensure that topologically related atoms are equivalently numbered (up to molecular symmetry) grouped_shells = [ @@ -268,22 +136,188 @@ def extract_solvation_shells( ) final_shells = [] # example grouping - set of structures - for shell_group in tqdm(grouped_shells): + for group_idx, shell_group in tqdm( + enumerate(grouped_shells), total=len(grouped_shells) + ): filtered = filter_by_rmsd(shell_group, n=top_n) + filtered = [(group_idx, st) for st in filtered] final_shells.extend(filtered) # Save the final shells - logging.info(f"Saving final shells") + logging.info("Saving final shells") save_path = os.path.join( save_dir, system_name, species, f"radius_{radius}" ) os.makedirs(save_path, exist_ok=True) - for i, st in enumerate(final_shells): + for i, (group_idx, st) in enumerate(final_shells): + charge = get_structure_charge(st) + if spec_type == "solute": + fname = os.path.join( + save_path, f"group_{group_idx}", f"shell_{i}_{charge}.xyz" + ) + elif spec_type == "solvent": + fname = os.path.join(save_path, f"shell_{i}_{charge}.xyz") + # TODO: seems like this is saving an extra line at the end of the xyz files - st.write(os.path.join(save_path, f"shell_{i}.xyz")) + # DSL: So what? + st.write(fname) + + +def extract_residue_from_structure( + st: Structure, + radius: float, + residue: str, + spec_type: str, + solute_resnames: list[str], + solvent_resnames: list[str], + shells_per_frame: int, + max_shell_size: int, +) -> Structure: + """ + Extract around a given residue type from a structure by a given radius + + :param st: Structure to extract from + :param radius: distance (in Angstrom) around residue to expand + (initially in the case of solutes) + :param resiude: name of residue to consider + :param spec_type: type of species being extracted, either 'solute' or 'solvent' + :param solute_resnames: list of names of solute residues + :param solvent_resnames: list of names of solvent residues + :param shells_per_frame: number of shells to extract from this structure + :param max_shell_size: maximum number of atoms in a shell + :return: extracted shell structure + """ + # extract all molecules of interest + molecules = [res for res in st.residue if res.pdbres.strip() == residue] + + # Subsample a random set of k solute molecules + if shells_per_frame > 0: + molecules = random.sample(molecules, shells_per_frame) + + central_mol_nums = list({mol.molecule_number for mol in molecules}) + # Extract solvation shells + shells = [ + set(analyze.evaluate_asl(st, f"fillres within {radius} mol {mol_num}")) + for mol_num in central_mol_nums + ] + + if spec_type == "solvent": + # Only keep the shells that have no solute atoms and below a maximum size + solute_atoms = analyze.evaluate_asl(st, f'res {",".join(solute_resnames)}') + shells = [ + shell + for shell in shells + if (not shell.intersection(solute_atoms)) + and shell.atom_total <= max_shell_size + ] + extracted_shells = [ + extract_contracted_shell(st, at_list, central_mol) + for at_list, central_mol in zip(shells, central_mol_nums) + ] + + elif spec_type == "solute": + extracted_shells = [] + for shell_ats, central_solute in zip(shells, central_mol_nums): + # Now expand the shells + expanded_shell_ats = shell_ats + # If we have a solvent-free system, don't expand shells around solutes, + # because we'll always have solutes and will never terminate + if solvent_resnames: + # TODO: how to choose the mean/scale for sampling? + # Should the mean be set to the number of atoms in the non-expanded shell? + upper_bound = max(len(shell_ats), generate_lognormal_samples()[0]) + upper_bound = min(upper_bound, max_shell_size) + expanded_shell_ats = expand_shell( + st, + shell_ats, + central_solute, + radius, + solute_resnames, + max_shell_size=upper_bound, + ) + expanded_shell = extract_contracted_shell( + st, expanded_shell_ats, central_solute + ) + assert ( + expanded_shell.atom_total <= max_shell_size + ), "Expanded shell too large" + extracted_shells.append(expanded_shell) + return extracted_shells -def are_isomeric_molecules(st1, st2): + +def extract_contracted_shell( + st: Structure, at_list: list[int], central_mol: int +) -> Structure: + """ + Extract the shell from the structure + + :param st: structure to extract from + :param at_list: list of atom indices that specify shell + :param central_mol: index of central molecule around which we should contract + with respect to PBC to get a non-PBC valid structure + :return: extracted shell + """ + central_at = st.molecule[central_mol].atom[1] + central_at.property["b_m_central"] = True + extracted_shell = st.extract(at_list, copy_props=True) + central_at.property.pop("b_m_central") + + # find index of first atom of the central solute in the sorted shell_ats (adjust for 1-indexing) + central_atom_idx = next( + at for at in extracted_shell.atom if at.property.pop("b_m_central", False) + ).index + + # contract everthing to be centered on our molecule of interest + # (this will also handle if a molecule is split across a PBC) + clusterstruct.contract_structure( + extracted_shell, contract_on_atoms=[central_atom_idx] + ) + return extracted_shell + + +def group_shells(shell_list: list[Structure], spec_type: str) -> list[list[Structure]]: + """ + Partition shells by conformers. + + This checks the topological similarity of the shells to group them. For solvents, + we don't check this topology explicitly but assume it holds if the molecules are + at least isomers of each other. Revise if we have solvent mixtures where the + components are isomers + + :param shell_list: list of structures to be partitioned + :param spec_type: type of species being grouped, either 'solute' or 'solvent' + :return: members of `shell_list` grouped by conformers, all members of a given + sublist are conformers + """ + # Now compare the expanded shells and group them by similarity + # we will get lists of lists of shells where each list of structures are conformers of each other + logging.info("Grouping solvation shells into conformers") + # TODO: speed this up + grouped_shells = group_with_comparison(shell_list, are_isomeric_molecules) + logging.info("Grouped into isomers") + + if spec_type == "solute": + new_grouped_shells = [] + for isomer_group in tqdm(grouped_shells): + new_grouped_shells.extend(groupby_molecules_are_conformers(isomer_group)) + grouped_shells = new_grouped_shells + return grouped_shells + + +def get_structure_charge(st: Structure) -> int: + """ + Get the charge on the structure as the sum of the partial charges + of the atoms + + :param st: Structure to get charge of + :return: charge on structure + """ + charge = sum(at.partial_charge for at in st.atom) + return round(charge) + + +def are_isomeric_molecules(st1: Structure, st2: Structure) -> bool: """ Determine if two structures have molecules which are isomers of each other. @@ -309,11 +343,12 @@ def are_isomeric_molecules(st1, st2): return isomers -def groupby_molecules_are_conformers(st_list): +def groupby_molecules_are_conformers(st_list: list[Structure]) -> list[list[Structure]]: """ Given a list of Structures which are assumed to have isomeric molecules, partition the structures by conformers. """ + def are_same_group_counts(group1, group2): return {count for count, _ in group1} == {count for count, _ in group2} @@ -326,18 +361,27 @@ def are_groups_conformers(group1, group2): break return matched_groups == len(group1) + if len(st_list) == 1: + return [st_list] + mol_to_st = {} + # split structures up into lists of molecules for st in st_list: mol_list = [mol.extractStructure() for mol in st.molecule] mol_list.sort(key=lambda x: x.atom_total) + # group those molecules by conformers grouped_mol_list = group_with_comparison(mol_list, are_conformers) + # represent the structure as the counts of each type of molecule + # and a representative structure st_mols = frozenset((len(grp), grp[0]) for grp in grouped_mol_list) mol_to_st[st_mols] = st + # Group structures by if their counts of molecules are the same grouped_by_molecular_counts = group_with_comparison( mol_to_st.keys(), are_same_group_counts ) conf_groups = [] + # Group structures by if their molecules (and their counts) are conformers for groups in grouped_by_molecular_counts: conf_groups.extend(group_with_comparison(groups, are_groups_conformers)) conf_groups = [[mol_to_st[grp] for grp in cgroup] for cgroup in conf_groups] diff --git a/electrolytes/solvation_shell_utils.py b/electrolytes/solvation_shell_utils.py index 6b19441..dda6f2c 100644 --- a/electrolytes/solvation_shell_utils.py +++ b/electrolytes/solvation_shell_utils.py @@ -1,15 +1,10 @@ -import re -import numpy as np import random -from typing import List, Set, Callable +from typing import List, Set -from schrodinger.structutils import analyze -from schrodinger.application.matsci import clusterstruct -from schrodinger.comparison import are_conformers -from schrodinger.application.jaguar.utils import group_with_comparison +import numpy as np from schrodinger.comparison.atom_mapper import ConnectivityAtomMapper -from schrodinger.structutils import rmsd from schrodinger.structure import Structure +from schrodinger.structutils import analyze, rmsd def generate_lognormal_samples(loc=75, sigma=0.45, size=1): @@ -28,26 +23,6 @@ def generate_lognormal_samples(loc=75, sigma=0.45, size=1): return samples -def filter_shells_with_solute_atoms( - shells: List[Set[int]], st: Structure, solute_res_names: List[str] -) -> List[Structure]: - """ - Filter out shells that contain solute atoms. - Args: - shells: List of sets of atom indices that correspond to shells - st: Entire structure from the PDB file - solute_res_names: List of residue names that correspond to solute atoms in the simulation - Returns: - List of Schrodinger structures that do not contain solute atoms - """ - - solute_atoms = analyze.evaluate_asl(st, f'res {",".join(solute_res_names)}') - filtered_shells = [ - shell for shell in shells if not shell.intersection(solute_atoms) - ] - return [st.extract(shell, copy_props=True) for shell in filtered_shells] - - def expand_shell( st: Structure, shell_ats: Set[int], From f225f376ff10fe58e434947954d5bef5652c8c4d Mon Sep 17 00:00:00 2001 From: Daniel Levine Date: Wed, 10 Jul 2024 20:30:19 +0000 Subject: [PATCH 45/45] refactor bug --- electrolytes/solvation_shell_extract.py | 10 +++++----- 1 file changed, 5 insertions(+), 5 deletions(-) diff --git a/electrolytes/solvation_shell_extract.py b/electrolytes/solvation_shell_extract.py index a25dc52..20e87b9 100644 --- a/electrolytes/solvation_shell_extract.py +++ b/electrolytes/solvation_shell_extract.py @@ -153,7 +153,7 @@ def extract_solvation_shells( charge = get_structure_charge(st) if spec_type == "solute": fname = os.path.join( - save_path, f"group_{group_idx}", f"shell_{i}_{charge}.xyz" + save_path, f"group_{group_idx}_shell_{i}_{charge}.xyz" ) elif spec_type == "solvent": fname = os.path.join(save_path, f"shell_{i}_{charge}.xyz") @@ -205,14 +205,14 @@ def extract_residue_from_structure( # Only keep the shells that have no solute atoms and below a maximum size solute_atoms = analyze.evaluate_asl(st, f'res {",".join(solute_resnames)}') shells = [ - shell - for shell in shells + (shell, central_mol) + for shell, central_mol in zip(shells, central_mol_nums) if (not shell.intersection(solute_atoms)) - and shell.atom_total <= max_shell_size + and len(shell) <= max_shell_size ] extracted_shells = [ extract_contracted_shell(st, at_list, central_mol) - for at_list, central_mol in zip(shells, central_mol_nums) + for at_list, central_mol in shells ] elif spec_type == "solute":