pele.angleaxis.MinPermDistAACluster.align_structures#
- MinPermDistAACluster.align_structures(coords1, coords2)[source]#
- Parameters:
- coords1, coords2np.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