Package etomica.osmoticvirial

Class MCMoveGeometricCluster

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.osmoticvirial.MCMoveGeometricCluster

public class MCMoveGeometricCluster
extends MCMoveBox

Implementation of geometric cluster move of Liu and Luijten. This is used to accelerate sampling of systems having molecules of very different sizes. Jiwen Liu and Erik Luijten, Rejection-Free Geometric Cluster Algorithm for Complex Fluids, Phys. Rev. Lett. 92, 035504, (2004). DOI: 10.1103/PhysRevLett.92.035504.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorArrayListSimple	atomIterator
protected AtomPair	atomPair
protected AtomArrayList	atomPairs
protected AtomSource	atomSource
protected java.util.HashSet<IAtom>	clusterAtoms
protected IntegratorMC	integratorMC
protected java.util.HashSet<IAtom>	jNeighbors
protected boolean	mixedPM
protected Api1ACell	neighbors
protected Vector	oldPosition
protected Vector	pivot
protected RandomPositionSource	positionSource
protected IPotentialAtomic[][]	potentials
protected IRandom	random
protected ISpecies	solute

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Fields inherited from class etomica.integrator.mcmove.MCMoveBox

box, perParticleFrequency

Constructor Summary

Constructors

Constructor	Description
MCMoveGeometricCluster(PotentialMaster potentialMaster, Space space, IRandom random, IntegratorMC integratorMC, ISpecies species)

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)	Returns 1 because move is always accepted.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setBox(Box box)	Sets the box on which this move acts.
void	setPotential(AtomType type1, AtomType type2, IPotentialAtomic p2)	Informs the move that p2 is the potential between type1 and type2.

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 java.lang.Object

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

Field Detail

positionSource

protected RandomPositionSource positionSource

atomSource

protected AtomSource atomSource

clusterAtoms

protected final java.util.HashSet<IAtom> clusterAtoms

jNeighbors

protected final java.util.HashSet<IAtom> jNeighbors

oldPosition

protected final Vector oldPosition

pivot

protected Vector pivot

neighbors

protected Api1ACell neighbors

atomPairs

protected final AtomArrayList atomPairs

integratorMC

protected final IntegratorMC integratorMC

random

protected final IRandom random

potentials

protected IPotentialAtomic[][] potentials

atomPair

protected final AtomPair atomPair

atomIterator

protected final AtomIteratorArrayListSimple atomIterator

solute

protected final ISpecies solute

mixedPM

protected final boolean mixedPM

Constructor Detail

MCMoveGeometricCluster

public MCMoveGeometricCluster(PotentialMaster potentialMaster,
                              Space space,
                              IRandom random,
                              IntegratorMC integratorMC,
                              ISpecies species)

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

integratorMC - MC integrator that uses this move, needed to get the temperature

species - 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

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

energyChange

public double energyChange()

Specified by:

energyChange 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

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

setBox

public void setBox(Box box)

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

getChi

public double getChi(double temperature)

Returns 1 because move is always accepted.

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