Package etomica.integrator.mcmove

Class MCMoveSemigrand

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveSemigrand

public class MCMoveSemigrand
extends MCMoveBox

Basic Monte Carlo move for semigrand-ensemble simulations. Move consists of selecting a molecule at random and changing its species identity. More precisely, the molecule is removed and another molecule of a different species replaces it. An arbitrary number of species may be designated as subject to these exchange moves. Acceptance is regulated by a set of fugacity fractions that are specified at design time.

Field Summary

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
MCMoveSemigrand(PotentialMaster potentialMaster, IRandom random, 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()
IMoleculePositionDefinition	geAtomPositionDefinition()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
double[]	getFugacityFraction()	Accessor method for the set of fugacity fractions.
double	getFugacityFraction(int i)
ISpecies[]	getSpecies()	Accessor method for the set of species that can participate in an exchange move.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setAtomPositionDefinition(IMoleculePositionDefinition positionDefinition)
void	setBox(Box p)	Extends the superclass method to initialize the exchange-set species agents for the box.
void	setFugacityFraction(double[] f)	Specifies the fugacity fractions for the set of species that can participate in an exchange move.
void	setSpecies(ISpecies[] species)	Mutator method for the set of species that can participate in an exchange move.

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

Constructor Detail

MCMoveSemigrand

public MCMoveSemigrand(PotentialMaster potentialMaster,
                       IRandom random,
                       Space _space)

Method Detail

setBox

public void setBox(Box p)

Extends the superclass method to initialize the exchange-set species agents for the box.

Overrides:

setBox in class MCMoveBox

setSpecies

public void setSpecies(ISpecies[] species)

Mutator method for the set of species that can participate in an exchange move.

getSpecies

public ISpecies[] getSpecies()

Accessor method for the set of species that can participate in an exchange move.

setFugacityFraction

public void setFugacityFraction(double[] f)

Specifies the fugacity fractions for the set of species that can participate in an exchange move. The given array must have the same dimension as the array of species that was previously set in a call to setSpecies. If the given set of "fractions" does not sum to unity, the values will be normalized (e.g., sending the set {1.0, 1.0} leads to fugacity fractions of {0.5, 0.5}).

getFugacityFraction

public double getFugacityFraction(int i)

getFugacityFraction

public double[] getFugacityFraction()

Accessor method for the set of fugacity fractions.

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 final AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

geAtomPositionDefinition

public IMoleculePositionDefinition geAtomPositionDefinition()

Returns:

Returns the positionDefinition.

setAtomPositionDefinition

public void setAtomPositionDefinition(IMoleculePositionDefinition positionDefinition)

Parameters:

positionDefinition - The positionDefinition to set.