Package etomica.normalmode

Class MCMoveHarmonicStep

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveHarmonicStep

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveHarmonicStep
extends MCMoveBoxStep

MCMove that performs random displacements in the harmonic coordinates for the k=0 wave vector. The acceptance criteria is the change in target energy for the move. The class moves molecules in all cells together. If they are different before the move trial, the trial will homogenize the system.

Field Summary

Fields

Modifier and Type	Field	Description
protected CoordinateDefinition	coordinateDefinition
protected MeterPotentialEnergy	energyMeter
protected double	energyNew
protected double	energyOld
protected AtomIteratorLeafAtoms	iterator
protected double	latticeEnergy
protected int[]	modes
protected IRandom	random
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

Fields inherited from class etomica.integrator.mcmove.MCMoveBoxStep

stepSize, stepSizeMax, stepSizeMin

Constructor Summary

Constructors

Constructor	Description
MCMoveHarmonicStep(PotentialMaster potentialMaster, 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()
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)	Informs the move of the eigenvectors for the k=0 wave vector.
void	setModes(int[] newModes)	Sets the indices of the harmonic modes of the k=0 wave vector which should be sampled.

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

coordinateDefinition

protected CoordinateDefinition coordinateDefinition

iterator

protected final AtomIteratorLeafAtoms iterator

uOld

protected double[] uOld

u

protected double[] u

random

protected final IRandom random

energyOld

protected double energyOld

energyNew

protected double energyNew

latticeEnergy

protected double latticeEnergy

energyMeter

protected final MeterPotentialEnergy energyMeter

modes

protected int[] modes

Constructor Detail

MCMoveHarmonicStep

public MCMoveHarmonicStep(PotentialMaster potentialMaster,
                          IRandom random)

Method Detail

setCoordinateDefinition

public void setCoordinateDefinition(CoordinateDefinition newCoordinateDefinition)

getCoordinateDefinition

public CoordinateDefinition getCoordinateDefinition()

setModes

public void setModes(int[] newModes)

Sets the indices of the harmonic modes of the k=0 wave vector which should be sampled.

setEigenVectors

public void setEigenVectors(double[][] newEigenVectors)

Informs the move of the eigenvectors for the k=0 wave vector. The actual eigenvectors used will be those specified via setModes

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

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