pele.mindist.MinPermDistAtomicCluster#

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

minpermdist for atomic cluster (3 carthesian coordinates per site)

Parameters:
permlistoptional

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

can_invertbool, optional

also test for inversion

See also

MinPermDistCluster

Methods

__call__(coords1, coords2)

Call self as a function.

align_structures(coords1, coords2)

check_match(x1, x2, rot, invert)

check a given rotation for a match

finalize_best_match(x1)

do final processing of the best match

Attributes