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shirtsgroup / cg_pyrosetta

A python package which enables CG residues in a working version of PyRosetta
MIT License
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Seg fault when trying to use separate 'cg_models' `residue_type_set` and `atom_type_set` #3

Closed tlfobe closed 4 years ago

tlfobe commented 5 years ago

In working_branch:

I am trying to load in my own residue_types and atom_types so that I'm not appending to the fa_standard sets. When I call pose_from_sequence(sequence, restype) with custom residues, where restype=cg_models, I get a segmentation fault.

In this branch there all parameter files are written to their respective cg_model directory in the various chemical database files we use (i.e. atom_type_sets, residue_type_sets, mm_atom_type_sets)

tlfobe commented 4 years ago

After talking with some Rosetta devs, creating a new residue_type_set will require editing some source code and likely isn't the way forward here. For now we're still appending to fa_standard datasets.