pele.takestep.RotationalDisplacement

class pele.takestep.RotationalDisplacement(srange=None, stepsize=1.0)[source]

Random rotation for angle axis vector

RotationalDisplacement performs a proper random rotation. If the coordinate array contains positions and orientations, make sure to specify the correct slice for the angle axis coordinates.

Methods

__call__(*args, **kwargs)
scale(factor)
takeStep(coords, **kwargs) take a random orientational step
updateStep(accepted, **kwargs) feedback from basin hopping if last step was accepted

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pele.takestep.RotationalDisplacement.__call__