Package etomica.integrator.mcmove

Class MCMoveWiggleAceticAcid

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.integrator.mcmove.MCMoveWiggleAceticAcid

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveWiggleAceticAcid
extends MCMoveMolecule

An MC Move for cluster simulations that "wiggles" for acetic acid.

Field Summary

Fields

Modifier and Type	Field	Description
protected int[]	bondedAtoms
protected int	selectedAtoms
protected Space	space
protected Vector	translationVectors
protected Vector	work1
protected Vector	work2
protected Vector	work3

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Fields inherited from class etomica.integrator.mcmove.MCMoveBox

box, perParticleFrequency

Fields inherited from class etomica.integrator.mcmove.MCMoveBoxStep

stepSize, stepSizeMax, stepSizeMin

Fields inherited from class etomica.integrator.mcmove.MCMoveMolecule

affectedAtomIterator, affectedMoleculeIterator, energyMeter, groupTranslationVector, molecule, moleculeSource, moveMoleculeAction, random, uNew, uOld

Constructor Summary

Constructors

Constructor	Description
MCMoveWiggleAceticAcid(PotentialMaster potentialMaster, IRandom random, double stepSize, Space _space)
MCMoveWiggleAceticAcid(Simulation sim, PotentialMaster potentialMaster, Space _space)

Method Summary

Modifier and Type	Method	Description
boolean	doTrial()	Method to perform trial move.
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.

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 etomica.integrator.mcmove.MCMoveBoxStep

getStepSize, getStepSizeDimension, getStepSizeMax, getStepSizeMaxDimension, getStepSizeMin, getStepSizeMinDimension, setStepSize, setStepSizeMax, setStepSizeMin

Methods inherited from class etomica.integrator.mcmove.MCMoveMolecule

acceptNotify, affectedAtoms, affectedMolecules, energyChange, getAtomSource, setBox, setMoleculeSource

Methods inherited from class java.lang.Object

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

Field Detail

selectedAtoms

protected int selectedAtoms

bondedAtoms

protected int[] bondedAtoms

work1

protected final Vector work1

work2

protected final Vector work2

work3

protected final Vector work3

translationVectors

protected final Vector translationVectors

space

protected final Space space

Constructor Detail

MCMoveWiggleAceticAcid

public MCMoveWiggleAceticAcid(Simulation sim,
                              PotentialMaster potentialMaster,
                              Space _space)

MCMoveWiggleAceticAcid

public MCMoveWiggleAceticAcid(PotentialMaster potentialMaster,
                              IRandom random,
                              double stepSize,
                              Space _space)

Method Detail

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.

Overrides:

doTrial in class MCMoveMolecule

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.

Overrides:

rejectNotify in class MCMoveMolecule

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).

Overrides:

getChi in class MCMoveMolecule

Parameters:

temperature - used to compute chi

Returns:

chi