pele.accept_tests.SphericalContainer

class pele.accept_tests.SphericalContainer(radius, nocenter=False, verbose=False)

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

Methods

__call__(enew, coordsnew, **kwargs)	wrapper for accept
accept(coords)	perform the test
acceptWrapper(eold, enew, coordsold, coordsnew)	wrapper for accept
accept_fortran(coords)

Attributes