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Updates for variable count and size experiments #215

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merged 10 commits into from
Jan 10, 2024

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mogres
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@mogres mogres commented Dec 12, 2023

Problem

This PR contains updates related to running packing experiments with variable count and size distributions.

Solution

These updates include changes to grid file loading and setting random seeds for packing replicates.

Type of change

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

Change summary:

  • Allow specifying a pre-existing grid file to load from. If the specified file does not exist, it will be created at that location.
  • Updates to match the number of random seeds with the number of packing replicates. If number_of_packings > 1, a list of random seeds is generated to match. The random seeds can also be explicitly specified in the recipe itself.

Steps to Verify:

  1. Run pack -r cellpack/tests/recipes/v2/test_variable_count.json -c cellpack/tests/packing-configs/test_variable_count_config.json in an activated conda environment

@mogres mogres requested review from rugeli and meganrm December 12, 2023 23:56
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codecov-commenter commented Dec 12, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (eb4c0fa) 98.63% compared to head (a5e7584) 98.63%.

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Additional details and impacted files
@@           Coverage Diff           @@
##             main     #215   +/-   ##
=======================================
  Coverage   98.63%   98.63%           
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  Files          18       18           
  Lines         511      511           
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  Hits          504      504           
  Misses          7        7           

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github-actions bot commented Dec 12, 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

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@rugeli rugeli left a comment

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LGTM! I was able to run the test variable count recipe using different config file settings without encountering any issues.

elif recipe_data.get("randomness_seed") is not None:
seed_list = recipe_data["randomness_seed"]
else:
seed_list = None
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Nit: should we implement an early return here for seed_list when it's None? So that we don't need to check it again in L274?

…lysis/variable_count_and_size_experiment
@mogres mogres merged commit 6ba5a46 into main Jan 10, 2024
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@mogres mogres deleted the analysis/variable_count_and_size_experiment branch January 10, 2024 22:03
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4 participants