Package etomica.normalmode

Class MCMoveHarmonic

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.normalmode.MCMoveHarmonic

Direct Known Subclasses:

MCMoveHarmonicEin

public class MCMoveHarmonic
extends MCMoveBox

Field Summary

Fields

Modifier and Type	Field	Description
protected CoordinateDefinition	coordinateDefinition
protected double[][]	iRand
protected boolean	isRejectable
protected boolean	isSelectMode
protected AtomIteratorLeafAtoms	iterator
protected double	lastEnergy
protected int[]	modeNum
protected IRandom	random
protected double[][]	rRand
protected double	temperature
protected double[]	u
protected double[][]	uOld

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
MCMoveHarmonic(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.
CoordinateDefinition	getCoordinateDefinition()
double	getLastTotalEnergy()	Returns the harmonic energy of the configuration based on the last harmonic move made by this MC Move.
int[]	getModeNum()
boolean	isRejectable()
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.
void	setCoordinateDefinition(CoordinateDefinition newCoordinateDefinition)
void	setEigenVectors(double[][][] newEigenVectors)
void	setModeNum(int[] modeNum)
void	setOmegaSquared(double[][] omega2)
void	setRejectable(boolean newIsRejectable)
void	setTemperature(double newTemperature)
void	setWaveVectorCoefficients(double[] newWaveVectorCoefficients)
void	setWaveVectors(Vector[] newWaveVectors)

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

coordinateDefinition

protected CoordinateDefinition coordinateDefinition

iterator

protected final AtomIteratorLeafAtoms iterator

u

protected double[] u

rRand

protected double[][] rRand

iRand

protected double[][] iRand

random

protected final IRandom random

lastEnergy

protected double lastEnergy

temperature

protected double temperature

isRejectable

protected boolean isRejectable

uOld

protected double[][] uOld

modeNum

protected int[] modeNum

isSelectMode

protected boolean isSelectMode

Constructor Detail

MCMoveHarmonic

public MCMoveHarmonic(IRandom random)

Method Detail

setRejectable

public void setRejectable(boolean newIsRejectable)

isRejectable

public boolean isRejectable()

setCoordinateDefinition

public void setCoordinateDefinition(CoordinateDefinition newCoordinateDefinition)

getCoordinateDefinition

public CoordinateDefinition getCoordinateDefinition()

setOmegaSquared

public void setOmegaSquared(double[][] omega2)

setTemperature

public void setTemperature(double newTemperature)

setWaveVectors

public void setWaveVectors(Vector[] newWaveVectors)

setWaveVectorCoefficients

public void setWaveVectorCoefficients(double[] newWaveVectorCoefficients)

setEigenVectors

public void setEigenVectors(double[][][] newEigenVectors)

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

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms 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

getLastTotalEnergy

public double getLastTotalEnergy()

Returns the harmonic energy of the configuration based on the last harmonic move made by this MC Move.

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

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

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

getModeNum

public int[] getModeNum()

setModeNum

public void setModeNum(int[] modeNum)