etomica.integrator.mcmove

Class MCMoveInsertDelete

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveInsertDelete

Direct Known Subclasses:

MCMoveInsertDeleteBiased

public class MCMoveInsertDelete
extends MCMoveBox

Elementary Monte Carlo move in which a molecule of a specified species is inserted into or removed from a box.

Field Summary

Fields

Modifier and Type	Field and Description
protected AtomIteratorArrayListSimple	affectedAtomIterator
protected MoleculeActionTranslateTo	atomTranslator
protected MeterPotentialEnergy	energyMeter
protected boolean	insert
protected IMoleculeList	moleculeList
protected double	mu
protected RandomPositionSource	positionSource
protected IRandom	random
protected MoleculeArrayList	reservoir
protected ISpecies	species
protected IMolecule	testMolecule
protected double	uNew
protected double	uOld

Fields inherited from class etomica.integrator.mcmove.MCMoveBox

box, perParticleFrequency

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Constructor Summary

Constructors

Constructor and Description
MCMoveInsertDelete(IPotentialMaster potentialMaster, IRandom random, ISpace _space)

Method Summary

Modifier and Type	Method and Description
void	acceptNotify() Method called by IntegratorMC in the event that the most recent trial is accepted.
AtomIterator	affectedAtoms() Returns an iterator giving molecule that is being added or deleted in the current or most recent trial.
boolean	doTrial() Chooses and performs with equal probability an elementary molecule insertion or deletion.
double	energyChange()
double	getA() Returns the temperature-independent part of the acceptance probability.
double	getB() Returns the temperature-dependent part of the acceptance probability.
double	getMu() Accessor method for the chemical potential of th insertion/deletion species.
Dimension	getMuDimension() Indicates that chemical potential has dimensions of energy.
RandomPositionSource	getPositionSource() Returns the RandomPositionSource used by this move.
ISpecies	getSpecies()
boolean	lastMoveInsert()
void	rejectNotify() Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setBox(IBox p) Sets the box on which this move acts.
void	setMu(double mu) Mutator method for the chemical potential of the insertion/deletion species.
void	setPositionSource(RandomPositionSource newPositionSource) Sets a new RandomPositionSource for this move to use.
void	setSpecies(ISpecies s)

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

affectedAtoms, energyChange, getBox, isNominallyPerParticleFrequency, toString

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class java.lang.Object

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

Field Detail

mu

protected double mu

energyMeter

protected final MeterPotentialEnergy energyMeter

species

protected ISpecies species

affectedAtomIterator

protected final AtomIteratorArrayListSimple affectedAtomIterator

testMolecule

protected IMolecule testMolecule

uOld

protected double uOld

uNew

protected double uNew

insert

protected boolean insert

reservoir

protected final MoleculeArrayList reservoir

atomTranslator

protected final MoleculeActionTranslateTo atomTranslator

moleculeList

protected IMoleculeList moleculeList

random

protected IRandom random

positionSource

protected RandomPositionSource positionSource

Constructor Detail

MCMoveInsertDelete

public MCMoveInsertDelete(IPotentialMaster potentialMaster,
                          IRandom random,
                          ISpace _space)

Method Detail

setSpecies

public void setSpecies(ISpecies s)

getSpecies

public ISpecies getSpecies()

setBox

public void setBox(IBox 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

setPositionSource

public void setPositionSource(RandomPositionSource newPositionSource)

Sets a new RandomPositionSource for this move to use. By default, a position source is used which assumes rectangular boundaries.

getPositionSource

public RandomPositionSource getPositionSource()

Returns the RandomPositionSource used by this move.

doTrial

public boolean doTrial()

Chooses and performs with equal probability an elementary molecule insertion or deletion.

Specified by:

doTrial in class MCMove

getA

public double getA()

Description copied from class: MCMove

Returns the temperature-independent part of the acceptance probability. The actual acceptance probility is calculated as max(1,A*exp(-B/T)) where T is the IntegratorBox's temperature.

Specified by:

getA in class MCMove

getB

public double getB()

Description copied from class: MCMove

Returns the temperature-dependent part of the acceptance probability. The actual acceptance probility is calculated as max(1,A*exp(-B/T)) where T is the IntegratorBox's temperature.

Specified by:

getB in class MCMove

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()

Returns an iterator giving molecule that is being added or deleted in the current or most recent trial.

Specified by:

affectedAtoms in class MCMoveBox

lastMoveInsert

public boolean lastMoveInsert()

setMu

public void setMu(double mu)

Mutator method for the chemical potential of the insertion/deletion species.

getMu

public final double getMu()

Accessor method for the chemical potential of th insertion/deletion species.

getMuDimension

public final Dimension getMuDimension()

Indicates that chemical potential has dimensions of energy.