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Exceptions will be made for urgent bugfixes.
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If not, please rebase your PR onto the most recent dev tip.
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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.
Pull Request Checklist
devbranch?Exceptions will be made for urgent bugfixes.
dev?If not, please rebase your PR onto the most recent
devtip.Explain to a new user by completing the sentence: 'This PR will: ...'
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.