pele.takestep.ParticleExchange

class pele.takestep.ParticleExchange(Alist, Blist, verbose=False)

Implement a takestep move which swaps two un-like atoms

Choose a random atom from group A and a random atom from group B and exchange their xyz coordinates.

Parameters:

Alist, Blistlist of integers

the indices of the atoms in each of the groups

verbosebool

print debugging info

Methods

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

Attributes