pele.takestep.displace

Module source

Created on Jun 6, 2012

@author: vr274

class pele.takestep.displace.RandomDisplacement

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class RandomDisplacement(TakestepSlice):

Random displacement on each individual coordinate

RandomDisplacement is the most basic step taking routine. It simply displaces each coordinate my a random value.

Parameters:

stepsizefloat

magnitude of random displacement

class pele.takestep.displace.UniformDisplacement

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class UniformDisplacement(TakestepSlice):

Displace each atom be a uniform random vector

The routine generates a proper uniform random unitvector to displace atoms.

class pele.takestep.displace.RotationalDisplacement

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class RotationalDisplacement(TakestepSlice):

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.

RotationalDisplacement.takeStep()

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def takeStep(self, coords, **kwargs):

take a random orientational step

class pele.takestep.displace.RandomCluster

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class RandomCluster(TakestepInterface):

Generate a random configuration