Package etomica.normalmode

Class MCMoveHarmonicEin

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.normalmode.MCMoveHarmonic

etomica.normalmode.MCMoveHarmonicEin

public class MCMoveHarmonicEin
extends MCMoveHarmonic

MC move whose purpose in life is to sample a system whose energy is a combination of normal mode contributions and Einstein crystal contributions. Since both are harmonic, each configuration can be independent.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	alpha
protected double	frac
protected double	lastU

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.normalmode.MCMoveHarmonic

coordinateDefinition, iRand, isRejectable, isSelectMode, iterator, lastEnergy, modeNum, random, rRand, temperature, u, uOld

Constructor Summary

Constructors

Constructor	Description
MCMoveHarmonicEin(IRandom random)

Method Summary

Modifier and Type	Method	Description
boolean	doTrial()	Method to perform trial move.
double	getAlpha()
double	getFrac()
void	setAlphaEin(double newAlpha)	Sets the Einstein spring constant
void	setFrac(double newFrac)	Sets the fraction of the systems energy from the normal mode contribution.

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.normalmode.MCMoveHarmonic

acceptNotify, affectedAtoms, energyChange, getChi, getCoordinateDefinition, getLastTotalEnergy, getModeNum, isRejectable, rejectNotify, setBox, setCoordinateDefinition, setEigenVectors, setModeNum, setOmegaSquared, setRejectable, setTemperature, setWaveVectorCoefficients, setWaveVectors

Methods inherited from class java.lang.Object

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

Field Detail

alpha

protected double alpha

frac

protected double frac

lastU

protected double lastU

Constructor Detail

MCMoveHarmonicEin

public MCMoveHarmonicEin(IRandom random)

Method Detail

setAlphaEin

public void setAlphaEin(double newAlpha)

Sets the Einstein spring constant

getAlpha

public double getAlpha()

setFrac

public void setFrac(double newFrac)

Sets the fraction of the systems energy from the normal mode contribution.

getFrac

public double getFrac()

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 MCMoveHarmonic