pele.takestep.particle_exchange

class pele.takestep.particle_exchange.ParticleExchange

Source

class ParticleExchange(Takestep):

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

ParticleExchange.updateStep()

Source

def updateStep(self, accepted, **kwargs):

feedback from basin hopping if last step was accepted