Small FF assignment refactor of the AFE base unit class #1289
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Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1289 +/- ##
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Coverage 92.73% 92.73%
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Files 141 141
Lines 10860 10860
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Hits 10071 10071
Misses 789 789
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mikemhenry
approved these changes
May 23, 2025
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No API break detected ✅ |
atravitz
approved these changes
May 23, 2025
| system : openmm.System | ||
| An OpenMM System of the alchemical system. | ||
| positionns : openmm.unit.Quantity | ||
| An non-alchemical OpenMM System of the simulated system. |
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| An non-alchemical OpenMM System of the simulated system. | |
| A non-alchemical OpenMM System of the simulated system. |
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Oops auto-merge did itself before I got to merge this.
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Will add it in the next PR.
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I'm cherry picking small changes to the ABFE PR to make it a lot easier to deal with / work out what remains to be tested.
This change purely affects how the base unit defines how we fetch OpenMM topology/system objects. It's mostly a convenience update but makes downstream classes a lot simpler.
Checklist
newsentry -- this is an internal API thing, no news is required.Developers certificate of origin