Package etomica.normalmode

Class MCMoveEinsteinCrystal

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.normalmode.MCMoveEinsteinCrystal

public class MCMoveEinsteinCrystal
extends MCMoveBox

MC move whose purpose in life is to sample an Einstein crystal. Since the energy is harmonic, each configuration can be independent.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	alpha
protected CoordinateDefinition	coordinateDefinition
protected Vector	dr
protected boolean	fixedCOM
protected IRandom	random
protected double	temperature

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
MCMoveEinsteinCrystal(Space space, 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	getAlpha()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
boolean	getFixedCOM()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setAlphaEin(double newAlpha)	Sets the Einstein spring constant u = alpha * r^2
void	setCoordinateDefinition(CoordinateDefinition newCoordinateDefinition)
void	setFixedCOM(boolean newFixedCOM)
void	setTemperature(double newTemperature)

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

affectedAtoms, energyChange, getBox, isNominallyPerParticleFrequency, setBox, toString

Methods inherited from class java.lang.Object

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

Field Detail

alpha

protected double alpha

temperature

protected double temperature

random

protected final IRandom random

coordinateDefinition

protected CoordinateDefinition coordinateDefinition

fixedCOM

protected boolean fixedCOM

dr

protected final Vector dr

Constructor Detail

MCMoveEinsteinCrystal

public MCMoveEinsteinCrystal(Space space,
                             IRandom random)

Method Detail

setFixedCOM

public void setFixedCOM(boolean newFixedCOM)

getFixedCOM

public boolean getFixedCOM()

setAlphaEin

public void setAlphaEin(double newAlpha)

Sets the Einstein spring constant u = alpha * r^2

getAlpha

public double getAlpha()

setTemperature

public void setTemperature(double newTemperature)

setCoordinateDefinition

public void setCoordinateDefinition(CoordinateDefinition newCoordinateDefinition)

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

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

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