fixing forcefield_generators to be compatible with openmm 7.4

choderalab / openmoltools

An open set of tools for automating tasks relating to small molecules

MIT License

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fixing forcefield_generators to be compatible with openmm 7.4 #288

Closed hannahbrucemacdonald closed 4 years ago

hannahbrucemacdonald commented 4 years ago

In openmm 7.4, the class _TemplateData has a dictionary attribute atomIndices, which is populated by the function addAtom(), which is also not in previous openmm's.

atomIndices are required to use the function getAtomIndexByName().

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.

hannahbrucemacdonald commented 4 years ago

It seems like it's import errors, I'll try sort it today and then merge