ExcitedStates / qfit-3.0

qFit: Automated and unbiased multi-conformer models from X-ray and EM maps.
MIT License
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384 move aromatic sampling from sidechain to angle #385

Closed jessicaflowers closed 8 months ago

jessicaflowers commented 9 months ago

Pull Request Checklist


Description of the Change

Both sidechain and angle perform a similar type of sampling on aromatic residues. This contributes to an oversampling of the aromatics where too many conformers go into QP/MIQP. Here I move all sampling for aromatic residues into angle.

Release Notes

Move aromatic residue sampling from sidechain() into sample_angle()


stephaniewankowicz commented 8 months ago

Closing this as it produced a worse qFit and we created a new solution.