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pren / poltype

POLTYPE: AMOEBA parametrization tool
https://pren.github.io/poltype
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pyflakes: dictionary key 'XXX' repeated with different values #20

Closed e-kwsm closed 4 years ago

e-kwsm commented 4 years ago

https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L1342 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L1398 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L2484 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L2486 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L2488 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L2490 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L2492 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L2494 https://github.com/pren/poltype/blob/fb9d73f96eb70a1cc548853411ad5ec52adf694b/PoltypeModules/valence.py#L2496

misterbrandonwalker commented 4 years ago

So this is an issue with poltype, where someone has manually added parameters from some old .prm file. What we really need is to map tinker type number definitions to some sort of SMART string and automatically grab parameters from prm file. Then we can have separate dictionaries for user inputs. For the redudant torsion parameters, I think the best think to do right now is just remove them and then poltype will have to regenerate for us (since I dont know which to trust).