pele.systems.cluster

class pele.systems.cluster.AtomicCluster

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class AtomicCluster(BaseSystem):

Define an atomic cluster.

This is a system of point particles with global rotational and translational symmetry and some form of permutational symmetry.

AtomicCluster.get_compare_exact()

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def get_compare_exact(self, **kwargs):

this function quickly determines whether two clusters are identical given translational, rotational and permutational symmeties

AtomicCluster.get_mindist()

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def get_mindist(self, **kwargs):

return a function which puts two structures in best alignment.

take into account global rotational symmetry, global translational symmetry and permutational symmetry

AtomicCluster.get_orthogonalize_to_zero_eigenvectors()

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def get_orthogonalize_to_zero_eigenvectors(self):

the zero eigenvectors correspond to 3 global translational degrees of freedom and 3 global rotational degrees of freedom

AtomicCluster.get_metric_tensor()

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def get_metric_tensor(self, coords):

metric tensor for all masses m_i=1.0