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Add check_box_size option for add method in Compound.add() #1149

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merged 4 commits into from
Oct 22, 2023

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daico007
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PR Summary:

Add verbose option for add method in Compound.add(). When provided a list of compound to Compound, the method would recursively calling itself to add each compound. During this process, there is a final step to check if the new compound bounding box is bigger than the Compound.Box. The time for Compound.get_boundingbox(), however, would really add up in this process (scale up really badly if you get to the >10,000 range). Hence, I am adding an verbose option for this method to be able to turn it off when adding individual particle if a list/iterable is provided.

PR Checklist


  • Includes appropriate unit test(s)
  • Appropriate docstring(s) are added/updated
  • Code is (approximately) PEP8 compliant
  • Issue(s) raised/addressed?

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codecov bot commented Oct 17, 2023

Codecov Report

All modified and coverable lines are covered by tests ✅

Comparison is base (c426c3a) 87.19% compared to head (33c7d76) 87.19%.

Additional details and impacted files
@@           Coverage Diff           @@
##             main    #1149   +/-   ##
=======================================
  Coverage   87.19%   87.19%           
=======================================
  Files          62       62           
  Lines        6490     6490           
=======================================
  Hits         5659     5659           
  Misses        831      831           
Files Coverage Δ
mbuild/compound.py 97.13% <100.00%> (ø)

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@daico007
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Relate to #1150

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@chrisjonesBSU chrisjonesBSU left a comment

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LGTM! I wonder if a more descriptive parameter name would make more sense here since verbose probably means different things to different people. It could be something like validate_box_size ?

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good call! I will change the var name.

@chrisjonesBSU chrisjonesBSU linked an issue Oct 19, 2023 that may be closed by this pull request
@daico007 daico007 changed the title Add verbose option for add method in Compound.add() Add check_box_size option for add method in Compound.add() Oct 22, 2023
@daico007 daico007 merged commit 022df2b into mosdef-hub:main Oct 22, 2023
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Compound.add scale quite badly with big list
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