Package etomica.normalmode

Class MCMoveWV

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveWV

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveWV
extends MCMoveBoxStep

Field Summary

Fields

Modifier and Type	Field	Description
protected CoordinateDefinition	coordinateDefinition
protected double	jNew
protected double	jOld
protected MeterJacobian	meterJacobian
protected NormalModesVariable	normalModes
protected double[][]	oldEigenVectors
protected Vector[]	oldWaveVectors
protected IRandom	random
protected Space	space

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

Constructor Summary

Constructors

Constructor	Description
MCMoveWV(Space space, NormalModesVariable normalModes, CoordinateDefinition coordinateDefinition, IRandom random)

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	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
protected void	init()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setBox(Box newBox)	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 etomica.integrator.mcmove.MCMoveBoxStep

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

Methods inherited from class java.lang.Object

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

Field Detail

space

protected final Space space

normalModes

protected final NormalModesVariable normalModes

oldWaveVectors

protected Vector[] oldWaveVectors

oldEigenVectors

protected double[][] oldEigenVectors

coordinateDefinition

protected final CoordinateDefinition coordinateDefinition

random

protected final IRandom random

meterJacobian

protected MeterJacobian meterJacobian

jOld

protected double jOld

jNew

protected double jNew

Constructor Detail

MCMoveWV

public MCMoveWV(Space space,
                NormalModesVariable normalModes,
                CoordinateDefinition coordinateDefinition,
                IRandom random)

Method Detail

init

protected void init()

setBox

public void setBox(Box newBox)

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

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

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

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

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox