Package etomica.virial

Class MCMoveClusterReptateMulti

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.virial.MCMoveClusterReptateMulti

public class MCMoveClusterReptateMulti
extends MCMoveBox

An MC move for cluster simulations which performs reptation moves on molecules. One of the atoms (the first or last atom) is moved to a random position 1 bondlength away from its current position and the other Atoms are moved into the position of the adjacent Atom.

Field Summary

Fields

Modifier and Type	Field	Description
protected IRandom	random

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Fields inherited from class etomica.integrator.mcmove.MCMoveBox

box, perParticleFrequency

Constructor Summary

Constructors

Constructor	Description
MCMoveClusterReptateMulti(PotentialMaster potentialMaster, IRandom random, int nAtoms)
MCMoveClusterReptateMulti(Simulation sim, PotentialMaster potentialMaster, int nAtoms)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
AtomIterator	affectedAtoms()
boolean	doTrial()	Method to perform trial move.
double	energyChange()
double	getB()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
protected void	selectMolecules()
void	setBondLength(double b)
void	setBox(Box p)	Sets the box on which this move acts.

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

affectedAtoms, energyChange, getBox, isNominallyPerParticleFrequency, toString

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, wait, wait, wait

Field Detail

random

protected final IRandom random

Constructor Detail

MCMoveClusterReptateMulti

public MCMoveClusterReptateMulti(Simulation sim,
                                 PotentialMaster potentialMaster,
                                 int nAtoms)

MCMoveClusterReptateMulti

public MCMoveClusterReptateMulti(PotentialMaster potentialMaster,
                                 IRandom random,
                                 int nAtoms)

Method Detail

setBox

public void setBox(Box p)

Description copied from class: MCMoveBox

Sets the box on which this move acts. The box itself can be changed via this method, if desired.

Overrides:

setBox in class MCMoveBox

doTrial

public boolean doTrial()

Description copied from class: MCMove

Method to perform trial move. Returns false if the trial could not be attempted, for example if there were no molecules in the box and the trial is designed to displace an atom; returns true otherwise.

Specified by:

doTrial in class MCMove

setBondLength

public void setBondLength(double b)

selectMolecules

protected void selectMolecules()

rejectNotify

public void rejectNotify()

Description copied from class: MCMove

Method called by IntegratorMC in the event that the most recent trial move is rejected. This method should cause the system to be restored to the condition before the most recent call to doTrial.

Specified by:

rejectNotify in class MCMove

acceptNotify

public void acceptNotify()

Description copied from class: MCMove

Method called by IntegratorMC in the event that the most recent trial is accepted.

Specified by:

acceptNotify in class MCMove

getB

public double getB()

getChi

public double getChi(double temperature)

Description copied from class: MCMove

Chi is the parameter within standard Metropolis Monte Carlo. The probability of accepting the move is given by min(1,chi).

Specified by:

getChi in class MCMove

Parameters:

temperature - used to compute chi

Returns:

chi

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox