Package etomica.models.nitrogen

Class MCMoveVolumeN2

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.models.nitrogen.MCMoveVolumeN2

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveVolumeN2
extends MCMoveBoxStep

Monte Carlo volume-change move for simulations in the NPT ensemble. for Nitrogen molecule. This class is created to take the energy correction into account.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorLeafAtoms	affectedAtomIterator
protected BoxInflate	inflate
protected double	latticeCorrec
protected int	numMolec
protected double	pressure

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
MCMoveVolumeN2(PotentialMaster potentialMaster, IRandom random, Space _space, double pressure)
MCMoveVolumeN2(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	getLatticeCorrec()
double	getPressure()
Dimension	getPressureDimension()
ISpecies	getSpecies()
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	setLatticeCorrec(double latticeCorrec)
void	setPressure(double p)
void	setSpecies(ISpecies species)
void	setXYZChange()

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

numMolec

protected int numMolec

latticeCorrec

protected double latticeCorrec

pressure

protected double pressure

inflate

protected final BoxInflate inflate

affectedAtomIterator

protected final AtomIteratorLeafAtoms affectedAtomIterator

Constructor Detail

MCMoveVolumeN2

public MCMoveVolumeN2(Simulation sim,
                      PotentialMaster potentialMaster,
                      Space _space)

MCMoveVolumeN2

public MCMoveVolumeN2(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

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

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

getSpecies

public ISpecies getSpecies()

setSpecies

public void setSpecies(ISpecies species)

getLatticeCorrec

public double getLatticeCorrec()

setLatticeCorrec

public void setLatticeCorrec(double latticeCorrec)

setXYZChange

public void setXYZChange()

setPressure

public void setPressure(double p)

getPressure

public final double getPressure()

getPressureDimension

public Dimension getPressureDimension()