Package etomica.integrator.mcmove

Class MCMoveVolume

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveVolume

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveVolume
extends MCMoveBoxStep

Standard Monte Carlo volume-change move for simulations in the NPT ensemble.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorLeafAtoms	affectedAtomIterator
protected double	biasOld
protected int	D
protected MeterPotentialEnergy	energyMeter
protected double	hNew
protected double	hOld
protected BoxInflate	inflate
protected double	pressure
protected IRandom	random
protected double	uNew
protected double	uOld
protected IFunction	vBias
protected double	vNew
protected double	vScale

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
MCMoveVolume(PotentialMaster potentialMaster, IRandom random, Space space, double pressure)
MCMoveVolume(Simulation sim, PotentialMaster potentialMaster, Space space)

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.
double	getPressure()
Dimension	getPressureDimension()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setBox(Box p)	Sets the box on which this move acts.
void	setInflater(BoxInflate newInflate)
void	setPressure(double p)
void	setVolumeBias(IFunction vBias)

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

pressure

protected double pressure

energyMeter

protected final MeterPotentialEnergy energyMeter

inflate

protected BoxInflate inflate

D

protected final int D

random

protected final IRandom random

affectedAtomIterator

protected final AtomIteratorLeafAtoms affectedAtomIterator

vBias

protected IFunction vBias

biasOld

protected double biasOld

uOld

protected double uOld

hOld

protected double hOld

vNew

protected double vNew

vScale

protected double vScale

hNew

protected double hNew

uNew

protected double uNew

Constructor Detail

MCMoveVolume

public MCMoveVolume(Simulation sim,
                    PotentialMaster potentialMaster,
                    Space space)

MCMoveVolume

public MCMoveVolume(PotentialMaster potentialMaster,
                    IRandom random,
                    Space space,
                    double pressure)

Parameters:

potentialMaster - an appropriate PotentialMaster instance for calculating energies

space - the governing space for the simulation

Method Detail

setInflater

public void setInflater(BoxInflate newInflate)

setBox

public void setBox(Box p)

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

setVolumeBias

public void setVolumeBias(IFunction vBias)

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

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

setPressure

public void setPressure(double p)

getPressure

public final double getPressure()

getPressureDimension

public Dimension getPressureDimension()