pele.angleaxis.MeasureRigidBodyCluster

class pele.angleaxis.MeasureRigidBodyCluster(topology, transform=None, permlist=None)

perform measurements on clusters of rigid bodies

Methods

align(coords1, coords2)	align the rotations so that the atomistic coordinates will be in best alignment
find_permutation(X1, X2)	find the rotation which minimizes the distance between the structures
find_rotation(X1, X2)	find the rotation which minimizes the distance between the structures
get_com(X)	return the center of mass
get_dist(x1, x2)	compute the distance between two configurations

Attributes