pele.takestep.BlockMoves

class pele.takestep.BlockMoves

block based step taking

This class is a wrapper for takestep objects to group several takestep objects into one and perform takestep moves block wise, changing the takestep mechanism after a given amount of steps.

Takestep objects can be added with addBlock

step1 = RandomDisplacement()
step2 = RandomRotation()

step = BlockMoves()
step.addBlock(100, step1)
step.addBlock(100, step2)

Methods

__call__(*args, **kwargs)	Call self as a function.
addBlock(nsteps, takestep)	add a takestep object
scale(factor)	scale the stepsize
takeStep(coords, **kwargs)	take a step
updateStep(accepted, **kwargs)	feedback from basin hopping if last step was accepted

Attributes