GenResAtoms.py should write a model_detail.dat file like v1 probe_freq_2pdb.py

natedey / RINRUS

Residue Interaction Network ResidUe Selector

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GenResAtoms.py should write a model_detail.dat file like v1 probe_freq_2pdb.py #16

Open Jmller56 opened 2 years ago

Jmller56 commented 2 years ago

The model_detail.dat file is very useful and should be written in v2.

natedey commented 2 years ago

Have we abandoned model_detail?

tsuhagia commented 2 years ago

That was written by probe_freq_2pdb.py in V1, that script is abandoned, best idea would be fit in rinrus_trim2_pdb.py since it is used by all type of interaction type in RINRUS.

natedey commented 2 years ago

Yep, but I liked how the model progression was shown in model_detail and wonder if we should bring it back. Probably we abandoned it because V2 adds SC and MC individually and we didn't discuss how that could be put into an improved model_detail output. Maybe it would be more useful if it showed all the specific fragments added in each subsequent model? Like "23:MC + 22:CAP" if we added the res 23 main chain, but also a chunk of residue 22 to retain the amino chemistry.