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Create blank collections when importing only water #1134

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merged 1 commit into from
Jan 10, 2025

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mattwthompson
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Description

Fixes #1132

Checklist

  • Add tests
  • Lint
  • Update docstrings

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codecov bot commented Jan 8, 2025

Codecov Report

All modified and coverable lines are covered by tests ✅

Project coverage is 93.72%. Comparing base (d283069) to head (01b437c).
Report is 5 commits behind head on main.

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@pbuslaev pbuslaev left a comment

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I think the change is good, though my minor bit is about the place, where empty collections are created.


if "Angles" not in interchange.collections:
interchange.collections.update({"Angles": AngleCollection()})

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In my personal opinion it is a bit more logical to create those empty collections earlier, when all the collections are created. Those collections are anyway created, since _fill_in_rigid_water_bonds is anyway called, but now, _fill_in_rigid_water_bonds has sort of two tasks, which are not logically connected.

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I think of this as a sort of special case since it's only hit when the entire system lacks bonds and the collections are created elsewhere in dedicated private methods. I agree it shouldn't make a difference

The only problematic case I can think of is a system that constrained angles but not constrained bonds, which is weird and certainly outside what I think of as a normal treatment of rigid water

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Ok, I see you point. I think the PR is good. Thanks a lot for a prompt fix.

@mattwthompson mattwthompson force-pushed the from-openmm-water-box branch from 1912e18 to 01b437c Compare January 8, 2025 19:38
@mattwthompson mattwthompson marked this pull request as ready for review January 8, 2025 19:42
@mattwthompson mattwthompson added this to the 0.4.1 milestone Jan 10, 2025
@mattwthompson mattwthompson merged commit 271caed into main Jan 10, 2025
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Successfully merging this pull request may close these issues.

Interchange from_openmm for a water box does not work.
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