add test to make sure the charge of a residue matches openmm#537
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mikemhenry wants to merge 2 commits intomainfrom
Open
add test to make sure the charge of a residue matches openmm#537mikemhenry wants to merge 2 commits intomainfrom
mikemhenry wants to merge 2 commits intomainfrom
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IAlibay
approved these changes
Apr 24, 2025
IAlibay
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Apr 24, 2025
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reverting my previous approval, this might be an openmm 8.2 only thing
Codecov ReportAll modified and coverable lines are covered by tests ✅
Additional details and impacted files@@ Coverage Diff @@
## main #537 +/- ##
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Coverage 98.71% 98.71%
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Files 40 40
Lines 2329 2329
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Hits 2299 2299
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IAlibay
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May 19, 2025
| assert ref_res.id == res.id | ||
| assert ref_res.insertionCode == res.insertionCode | ||
| assert ref_res.chain.id == res.chain.id | ||
| res_charge = sum([atom.formalCharge for atom in res.atoms() if atom.formalCharge is not None]) |
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If you can put an if guard on the OpenMM version here that would be great.
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