pele.accept_tests.spherical_container

class pele.accept_tests.spherical_container.SphericalContainer

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class SphericalContainer:

Reject a structure if any atoms are outside a spherical region

This test is necessary to avoid evaporation in clusters

a class to make sure the cluster doesn’t leave a spherical region of given radius. The center of the spherical region is at the center of mass.

Parameters:

radiusfloat

SphericalContainer.accept()

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def accept(self, coords):

perform the test

SphericalContainer.acceptWrapper()

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def acceptWrapper(self, eold, enew, coordsold, coordsnew):

wrapper for accept

SphericalContainer.__call__()

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def __call__(self, enew, coordsnew, **kwargs):

wrapper for accept