Package etomica.osmoticvirial

Class MCMoveGeometricClusterRestrictedGE

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.osmoticvirial.MCMoveGeometricClusterRestrictedGE

public class MCMoveGeometricClusterRestrictedGE
extends MCMove

Implementation of geometric cluster move for restricted gibbs ensemble by Liu, Luijten and Wilding. This employs geometric cluster move (MCMoveGeometricCluster) for molecule exchange operation in a symmetrical restricted Gibbs ensemble (volume of the two boxes is same and do not change over simulation). Jiwen Liu, Nigel B. Wilding, and Erik Luijten, Simulation of Phase Transitions in Highly Asymmetric Fluid Mixtures, Phys. Rev. Lett. 97, 115705, (2006).

Field Summary

Fields

Modifier and Type	Field	Description
protected IAtom	atom
protected AtomIteratorArrayListSimple	atomIterator
protected AtomPair	atomPair
protected AtomArrayList	atomPairs
protected AtomSource	atomSource
protected Box	box1
protected Box	box2
protected java.util.HashSet<IAtom>	clusterAtoms1
protected java.util.HashSet<IAtom>	clusterAtoms2
protected java.util.List<IAtom>	clusterAtomsList1
protected java.util.List<IAtom>	clusterAtomsList2
protected MeterPotentialEnergy	energyMeter
protected java.util.List<IAtom>	jNeighbors
protected boolean	mixedPM
protected Api1ACell	neighbors1
protected Api1ACell	neighbors2
int[][]	numSwaps
protected Vector	oldPosition
protected java.util.HashMap<IAtom,Box>	originalBox
protected Vector	pivot
protected RandomPositionSource	positionSource
protected IPotentialAtomic[][]	potentials
protected IRandom	random
protected ISpecies	solute
protected double	temperature

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Constructor Summary

Constructors

Constructor	Description
MCMoveGeometricClusterRestrictedGE(PotentialMaster potentialMaster, Space space, IRandom random, Box box1, Box box2, ISpecies seed)

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(Box box)	Returns an iterator that yields the atoms that were affected by the trial move the last time doTrial was invoked (regardless of whether the move was accepted).
boolean	doTrial()	Method to perform trial move.
double	energyChange(Box box)	Returns 1 because move is always accepted.
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setPotential(AtomType type1, AtomType type2, IPotentialAtomic p2)	Informs the move that p2 is the potential between type1 and type2.
void	setTemperature(double temperature)

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker, toString

Methods inherited from class java.lang.Object

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

Field Detail

positionSource

protected RandomPositionSource positionSource

atomSource

protected AtomSource atomSource

clusterAtoms1

protected final java.util.HashSet<IAtom> clusterAtoms1

clusterAtoms2

protected final java.util.HashSet<IAtom> clusterAtoms2

jNeighbors

protected final java.util.List<IAtom> jNeighbors

clusterAtomsList1

protected final java.util.List<IAtom> clusterAtomsList1

clusterAtomsList2

protected final java.util.List<IAtom> clusterAtomsList2

oldPosition

protected final Vector oldPosition

pivot

protected Vector pivot

neighbors1

protected final Api1ACell neighbors1

neighbors2

protected final Api1ACell neighbors2

atomPairs

protected final AtomArrayList atomPairs

random

protected final IRandom random

potentials

protected IPotentialAtomic[][] potentials

atomPair

protected final AtomPair atomPair

atomIterator

protected final AtomIteratorArrayListSimple atomIterator

box1

protected final Box box1

box2

protected final Box box2

temperature

protected double temperature

energyMeter

protected MeterPotentialEnergy energyMeter

atom

protected IAtom atom

originalBox

protected final java.util.HashMap<IAtom,Box> originalBox

solute

protected final ISpecies solute

mixedPM

protected final boolean mixedPM

numSwaps

public int[][] numSwaps

Constructor Detail

MCMoveGeometricClusterRestrictedGE

public MCMoveGeometricClusterRestrictedGE(PotentialMaster potentialMaster,
                                          Space space,
                                          IRandom random,
                                          Box box1,
                                          Box box2,
                                          ISpecies seed)

Parameters:

potentialMaster - the PotentialMaster instance used by the simulation; this must have cell based neighbor list which is used to identify interacting molecules

space - simulation space

random - random number generator

box1 - specifies simulation box1

box2 - specifies simulation box2

seed - specifies the molecules that are selected for the initial trial move; may be null, in which case any molecule in the box could be used for initial trial

Method Detail

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

setPotential

public void setPotential(AtomType type1,
                         AtomType type2,
                         IPotentialAtomic p2)

Informs the move that p2 is the potential between type1 and type2. type1 and type2 may the same.

Parameters:

type1 - the first atom type

type2 - the second atom type

p2 - the potential between type1 and type2

setTemperature

public void setTemperature(double temperature)

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

affectedAtoms

public AtomIterator affectedAtoms(Box box)

Description copied from class: MCMove

Returns an iterator that yields the atoms that were affected by the trial move the last time doTrial was invoked (regardless of whether the move was accepted). This information usually is not needed, but it is available in cases where required by objects that perform some activity while the move is in progress, or need to update after the move is completed. Such objects can receive notification of the move's completion by registering with the IntegratorMC as MCMoveEventListeners. If the move caused an atom to be removed from the box, it will not be returned because that Atom is not considered an affected Atom.

Specified by:

affectedAtoms in class MCMove

energyChange

public double energyChange(Box box)

Returns 1 because move is always accepted.

Specified by:

energyChange in class MCMove