fix(minimize): Handle missing gaff_type and charge attributes #210
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Fix AttributeError when minimize is run without first running addcharge. Now raises UserError with helpful message instead of crashing. - Use getattr() to safely access gaff_type and charge attributes - Raise UserError when gaff_type is missing (instead of AttributeError) - Add unit tests to verify the fix
e-pettersen
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Jan 6, 2026
AttributeError when gaff_type/charge attribute(s) missing, but unlike that request, don't silently treat missing charge attributes as zero.
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I am not explicitly accepting this pull request because I do not want missing charge attributes to be silently treated as zero. Nonetheless, I have implemented basically the same logic without the implicit zero charges with this change: 964d1bb I accepted the test file as is. Thanks for the idea and the code contribution. |
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Changes
Fix
AttributeErrorwhen minimize is run without first running addcharge. Now raisesUserErrorwith helpful message instead of crashing.getattr()to safely accessgaff_typeand charge attributesUserErrorwhengaff_typeis missing (instead ofAttributeError)How to reproduce it:
build start atom "custom built"minimize #1 dockprep false maxSteps 1000 liveUpdates trueThe error showed as
