pele.mindist.MinPermDistAtomicCluster.align_structures

MinPermDistAtomicCluster.align_structures(coords1, coords2)

Parameters :

coords1, coords2 : np.array

the structures to align. X2 will be aligned with X1, both the center of masses will be shifted to the origin

Returns :

a triple of (dist, coords1, coords2). coords1 are the unchanged coords1

and coords2 are brought in best alignment with coords2