pele.angleaxis.MeasureRigidBodyCluster

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

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

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pele.angleaxis.RBTopology.zeroEV

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pele.angleaxis.MeasureRigidBodyCluster.align