Allow qFit to run with multiple backbone inputs #382
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storing backbone coordinates in dictionary for sampling
this always includes u_matrix which needs to be amended
needs to be updated for isotropic
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Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
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If the input PDB has altlocs for C, CA, N, or O, it will run qFit residue starting from both conformations. This specifically will run sample_backbone x number of times determined by the number of backbone coordinates. This will then feed in both samplings into the coor_set for subsequent sampling.
This is done by creating a dictionary in qfit_protein with the coordinates for all altlocs and the anisotropic matrix if applicable.
This is still suffering from over-sampling with angle (and making it 2x or 3x worse), but is still returning the same conformations.