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read grid file path from recipe if provided #205

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merged 2 commits into from
Oct 19, 2023
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mogres
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@mogres mogres commented Oct 18, 2023

Problem

For complicated meshes, the grid file takes a long time to create. There is currently no way to reuse grids for the same compartments without renaming the grid file.

Closes #204

Solution

I added a check for "grid_file_path" in the recipe which loads from the specified grid file if it is present.

Type of change

  • New feature (non-breaking change which adds functionality)

Change summary:

  • read grid file from recipe if provided and if file exists

Steps to Verify:

  1. Rename previously created grid file for a recipe
  2. Add an option in the recipe with "grid_file_path": PATH_TO_RENAMED_GRID_FILE
  3. Use a config with "load_from_grid_file": true

cellPACK should load the grid from the specified path instead of the default

Keyfiles:

  1. Environment.py

@mogres mogres requested review from meganrm and rugeli October 18, 2023 17:50
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Codecov Report

All modified lines are covered by tests ✅

Comparison is base (aae7ed1) 98.52% compared to head (2d00f18) 98.52%.

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Additional details and impacted files
@@           Coverage Diff           @@
##             main     #205   +/-   ##
=======================================
  Coverage   98.52%   98.52%           
=======================================
  Files          16       16           
  Lines         476      476           
=======================================
  Hits          469      469           
  Misses          7        7           

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github-actions bot commented Oct 18, 2023

Packing analysis report

Analysis for packing results located at cellpack/tests/outputs/test_spheres/spheresSST

Ingredient name Encapsulating radius Average number packed
ext_A 25 236.0

Packing image

Packing image

Distance analysis

Expected minimum distance: 50.00
Actual minimum distance: 50.01

Ingredient key Pairwise distance distribution
ext_A Distance distribution ext_A

@mogres mogres merged commit 37b661a into main Oct 19, 2023
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@mogres mogres deleted the feature/load_from_grid_file branch October 19, 2023 16:46
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Add option to specify path to a grid file
3 participants