qp.cluster.spheres.merge_centers

qp.cluster.spheres.merge_centers(cur, search, seen, radius=0.0)[source]

Recursively merge center residues that are within a distance cutoff.

Starting from cur, finds all neighboring residues within radius using a NeighborSearch and recursively merges them into a single center set. Hydrogen atoms are excluded from the distance search.

Parameters:

  • cur (Bio.PDB.Residue.Residue) – Starting residue.

  • search (Bio.PDB.NeighborSearch) – Spatial search object built from center atom coordinates.

  • seen (set) – Already-visited residues (modified in place to prevent cycles).

  • radius (float, optional) – Merge distance cutoff in angstroms (default 0.0 disables merging).

Returns:

Set of residues that form the merged center.

Return type:

set