biotite.structure.check_duplicate_atoms

biotite.structure.check_duplicate_atoms(array)

Check if a structure contains duplicate atoms, i.e. two atoms in a structure have the same annotations (coordinates may be different).

Duplicate atoms may appear, when a structure has occupancy for an atom at two or more positions or when the altloc positions are improperly read.

Parameters

arrayAtomArray or AtomArrayStack

The array to be checked.

Returns

duplicatendarray, dtype=int

Contains the indices of duplicate atoms. The first occurence of an atom is not counted as duplicate.