Package etomica.dcvgcmd

Class MyMCMove

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveInsertDelete

etomica.dcvgcmd.MyMCMove

public class MyMCMove
extends MCMoveInsertDelete

Field Summary

Fields

Modifier and Type	Field	Description
long	nReservoirTrials
long	nReservoirTrialsAccepted
protected IPotentialMolecular	p1
protected IMolecule	resevoirMolecule
protected double	temperature
protected int	testMoleculeIndex

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.MCMoveInsertDelete

affectedAtomIterator, atomTranslator, energyMeter, insert, mu, positionSource, random, reservoir, species, testMolecule, uNew, uOld

Constructor Summary

Constructors

Constructor	Description
MyMCMove(IntegratorBox integrator, IRandom random, Space space, double zFraction)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
boolean	doTrial()	Chooses and performs with equal probability an elementary molecule insertion or deletion.
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
int	getDeltaN()
double	getZFraction()	Returns the zFraction.
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	setSpecies(ISpecies s)
void	setSpecies(ISpecies s, double temperature, IPotentialMolecular p1)
void	setupActiveAtoms()
void	setZFraction(double zFraction)	Sets the zFraction, the fraction of the box volume into which atoms are inserted or deleted.

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.MCMoveInsertDelete

affectedAtoms, energyChange, getMu, getMuDimension, getPositionSource, getSpecies, lastMoveInsert, setMu, setPositionSource

Methods inherited from class java.lang.Object

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

Field Detail

testMoleculeIndex

protected int testMoleculeIndex

temperature

protected double temperature

p1

protected IPotentialMolecular p1

resevoirMolecule

protected IMolecule resevoirMolecule

nReservoirTrials

public long nReservoirTrials

nReservoirTrialsAccepted

public long nReservoirTrialsAccepted

Constructor Detail

MyMCMove

public MyMCMove(IntegratorBox integrator,
                IRandom random,
                Space space,
                double zFraction)

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 MCMoveInsertDelete

setSpecies

public void setSpecies(ISpecies s,
                       double temperature,
                       IPotentialMolecular p1)

doTrial

public boolean doTrial()

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

Overrides:

doTrial in class MCMoveInsertDelete

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).

Overrides:

getChi in class MCMoveInsertDelete

Parameters:

temperature - used to compute chi

Returns:

chi

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.

Overrides:

rejectNotify in class MCMoveInsertDelete

acceptNotify

public void acceptNotify()

Description copied from class: MCMove

Method called by IntegratorMC in the event that the most recent trial is accepted.

Overrides:

acceptNotify in class MCMoveInsertDelete

setupActiveAtoms

public void setupActiveAtoms()

getDeltaN

public int getDeltaN()

getZFraction

public double getZFraction()

Returns the zFraction.

Returns:

double

setZFraction

public void setZFraction(double zFraction)

Sets the zFraction, the fraction of the box volume into which atoms are inserted or deleted. The volume is on the far left or right side (in the z dimension). To put the volume on the left side (negative z), specify a negative z fraction (a positive value will result in the volume being on the positive z side.

setSpecies

public void setSpecies(ISpecies s)

Overrides:

setSpecies in class MCMoveInsertDelete