pele.takestep.RotationalDisplacement

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

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)	Call self as a function.
scale(factor)	scale the stepsize
takeStep(coords, **kwargs)	take a random orientational step
updateStep(accepted, **kwargs)	feedback from basin hopping if last step was accepted

Attributes