pele.mindist.MinPermDistAtomicCluster¶

class pele.mindist.MinPermDistAtomicCluster(permlist=None, can_invert=True, **kwargs)[source]¶

minpermdist for atomic cluster (3 carthesian coordinates per site)

Parameters :

permlist : optional

list of allowed permutations. If nothing is given, all atoms will be considered as permutable. For no permutations give an empty list []

can_invert : bool, optional

also test for inversion

See also

Methods

__call__(coords1, coords2)

align_structures(coords1, coords2)

Parameters:

check_match(x1, x2, rot, invert) check a given rotation for a match

finalize_best_match(x1) do final processing of the best match