Fix 1-4 interpolation for core-dummy interactions#1856
Fix 1-4 interpolation for core-dummy interactions#1856
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The 4 tests introduced to show that 1-4 interactions between the core-dummy atoms has failed as expected https://github.com/OpenFreeEnergy/openfe/actions/runs/22312817357/job/64549319567?pr=1856#step:11:6546. Now turning on the setting by default which should fix the tests. |
Codecov Report✅ All modified and coverable lines are covered by tests. Additional details and impacted files@@ Coverage Diff @@
## main #1856 +/- ##
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- Coverage 94.69% 91.10% -3.60%
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Files 210 210
Lines 18808 19740 +932
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+ Hits 17811 17984 +173
- Misses 997 1756 +759
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No API break detected ✅ |
hannahbaumann
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Thanks @jthorton , lgtm! Thank you for adding all those thorough tests, I tried to go through all of them, but since it's so many I may have missed something, so it will be great to have another set of eyes on this!
| from the type in one ligand to the type in the other ligands, while unmapped | ||
| atoms are switched on or off, depending on which ligand they belong to. | ||
| separately (see :ref:`Creating atom mappings <Creating Atom Mappings>`). During the alchemical transformation, mapped atoms are interpolated | ||
| from their type in ligand at state A to the type in the other ligand at state B, while unmapped |
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Not sure if this makes it better, but sentence sounds a bit awkward.
| from their type in ligand at state A to the type in the other ligand at state B, while unmapped | |
| from their type in the ligand at state A to the type in the other ligand at state B, while unmapped |
| atoms are switched on or off, depending on which ligand they belong to. | ||
| separately (see :ref:`Creating atom mappings <Creating Atom Mappings>`). During the alchemical transformation, mapped atoms are interpolated | ||
| from their type in ligand at state A to the type in the other ligand at state B, while unmapped | ||
| atoms (also known as dummy atoms) are switched inserted or uncoupled, depending on which ligand they belong to. By default all nonbonded interactions between the |
There was a problem hiding this comment.
| atoms (also known as dummy atoms) are switched inserted or uncoupled, depending on which ligand they belong to. By default all nonbonded interactions between the | |
| atoms (also known as dummy atoms) are switched, inserted or uncoupled, depending on which ligand they belong to. By default all nonbonded interactions between the |
This fixes the treatment of 1-4 interactions between core and dummy atoms and extensive tests to the hybrid topology factory to ensure they are handled correctly.
Checklist
newsentry, or the changes are not user-facing.pre-commit.ci autofix.Manual Tests: these are slow so don't need to be run every commit, only before merging and when relevant changes are made (generally at reviewer-discretion).
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