pele.mindist.ExactMatchAtomicCluster

class pele.mindist.ExactMatchAtomicCluster(permlist=None, can_invert=True, **kwargs)

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

ExactMatchCluster

Methods

__call__(coords1, coords2[, check_inversion])	return True if the structures are an exact mach, False otherwise
apply_transformation(x, tform)
check_match(x1, x2, rot, invert)	Give a rotation and inversion, make a more detailed comparison if the 2 structures match
find_transformation(coords1, coords2[, ...])	Return None if the two structures are different, else return the transformations that brings them into alignment
standard_alignments(coords1, coords2)	return an iterator over the standard alignments