qp.cluster.spheres.get_center_residues¶

qp.cluster.spheres.get_center_residues(model, center_residue: CenterResidue, merge_cutoff=0.0)[source]¶

Find all center residues in a model and optionally merge nearby ones.

Scans all residues in the model for matches against the center definition, then groups them using merge_centers() if merge_cutoff > 0.

Parameters:

model (Bio.PDB.Model.Model) – Protein structure model to search.
center_residue (CenterResidue) – Center residue definition.
merge_cutoff (float, optional) – Distance cutoff in angstroms for merging nearby centers (default 0.0).

Returns:

Each set contains the residues forming one (possibly merged) center. Returns an empty list if no matching center is found.

Return type:

list of set