Don't add redundant dihedral terms when they are seen multiple times in one structure

openforcefield / amber-ff-porting

Scratch space for porting amber FFs into SMIRNOFF format

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Don't add redundant dihedral terms when they are seen multiple times in one structure #14

Closed j-wags closed 4 years ago

j-wags commented 4 years ago

[x] Fixes #13

This PR fixes a bug in ConvertParameters.py caused by seeing the exact same dihedral term multiple times in one structure, but not deduplicating it.

It also adds some debugging code (total proper/improper counts) that may be useful in debugging torsion energies in the future.

@dscerutti -- If these changes look good to you, please go ahead and unilaterally merge.