fixing forcefield_generators to be compatible with openmm 7.4#288
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…forcefields:_TemplateData has attribute atomIndices
jchodera
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Aug 21, 2019
jchodera
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Tests seem to pass locally! I'm just trying to see if I can get the travis tests to produce something useful.
@hannahbrucemacdonald : Feel free to merge this if this works for you locally too! We can always fix the travis tests later on if this didn't do the trick.
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It seems like it's import errors, I'll try sort it today and then merge |
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In openmm 7.4, the class
_TemplateDatahas a dictionary attributeatomIndices, which is populated by the functionaddAtom(), which is also not in previous openmm's.atomIndicesare required to use the functiongetAtomIndexByName().This PR allows for compatibility for both omm 7.3 and 7.4, with the 7.4-specific code in the comments for future use.