orgdisord.merge.coords_match_symmops#

orgdisord.merge.coords_match_symmops(ref: Tuple[int, numpy.ndarray, List], to_match: Tuple[int, numpy.ndarray, List], symops, symprec=0.0001, check_species=True)[source]#

Check if two sets of coordinates match under any of the symmetry operations of the crystal and under permutations of the order of the atoms.

Parameters

  • ref ((int, np.array, list)) – A reference tuple of (index, coords, symbols) .

  • to_match ((int, np.array, list)) – A tuple of (index, coords, symbols) to check against the ref.

  • symops (list) – A list of tuples: (rotation, translation). Note: we skip the first one assuming it’s the identity.

  • symprec (float) – The tolerance for the similarity.

Returns

True if the coordinates match, else False

Return type

bool