diff --git a/src/biotite/structure/compare.py b/src/biotite/structure/compare.py index 60d9cab53..34d8cb5ca 100644 --- a/src/biotite/structure/compare.py +++ b/src/biotite/structure/compare.py @@ -14,7 +14,7 @@ import collections.abc import warnings import numpy as np -from biotite.structure.atoms import AtomArrayStack, coord +from biotite.structure.atoms import AtomArray, AtomArrayStack, coord from biotite.structure.celllist import CellList from biotite.structure.chains import get_chain_count, get_chain_positions from biotite.structure.geometry import index_distance @@ -397,6 +397,11 @@ def lddt( reference, atom_mask, partner_mask, inclusion_radius, exclude_same_residue ) if symmetric: + if not isinstance(subject, AtomArray): + raise TypeError( + "Expected 'AtomArray' as subject, as symmetric lDDT is enabled, " + f"but got '{type(subject).__name__}'" + ) subject_contacts = _find_contacts( subject, atom_mask, partner_mask, inclusion_radius, exclude_same_residue )