Package etomica.integrator

Class IntegratorMC

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

etomica.integrator.IntegratorMC

Direct Known Subclasses:

IntegratorTMMC

public class IntegratorMC
extends IntegratorBox

Integrator to perform Metropolis Monte Carlo sampling. Works with a set of MCMove instances that are added to the integrator. A step performed by the integrator consists of selecting a MCMove from the set, performing the trial defined by the MCMove, and deciding acceptance of the trial using information from the MCMove.

See Also:

MCMove

Nested Class Summary

Nested classes/interfaces inherited from class etomica.integrator.Integrator

Integrator.Forcible, Integrator.Torquable

Field Summary

Fields

Modifier and Type	Field	Description
static boolean	dodebug
protected EventManager<MCMoveEvent>	moveEventManager
protected MCMoveManager	moveManager
protected IRandom	random

Fields inherited from class etomica.integrator.Integrator

eventManager, initialized, interval, stepCount

Fields inherited from class etomica.integrator.IntegratorBox

box, currentPotentialEnergy, isothermal, meterPE, potentialMaster, space, temperature

Constructor Summary

Constructors

Constructor	Description
IntegratorMC(PotentialMaster potentialMaster, IRandom random, double temperature, Box box)
IntegratorMC(Simulation sim, PotentialMaster potentialMaster, Box box)

Method Summary

Modifier and Type	Method	Description
protected void	doStepInternal()	Method to select and perform an elementary Monte Carlo move and decide acceptance.
EventManager<MCMoveEvent>	getMoveEventManager()
MCMoveManager	getMoveManager()
void	notifyEnergyChange(double energyChange)	Notifies the IntegratorMC that the energy changed allowing the internal potential energy field to be updated.
void	reset()	Causes recalculation of move frequencies and zero of selection counts for moves.
void	setMoveManager(MCMoveManager newMoveManager)

Methods inherited from class etomica.integrator.Integrator

doStep, getEventInterval, getEventManager, getStepCount, isInitialized, resetStepCount, setEventInterval, setup

Methods inherited from class etomica.integrator.IntegratorBox

getBox, getMeterPotentialEnergy, getPotentialEnergy, getPotentialMaster, getTemperature, getTemperatureDimension, isIsothermal, setBox, setIsothermal, setMeterPotentialEnergy, setTemperature

Methods inherited from class java.lang.Object

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

Field Detail

dodebug

public static boolean dodebug

random

protected final IRandom random

moveEventManager

protected final EventManager<MCMoveEvent> moveEventManager

moveManager

protected MCMoveManager moveManager

Constructor Detail

IntegratorMC

public IntegratorMC(Simulation sim,
                    PotentialMaster potentialMaster,
                    Box box)

Parameters:

sim - Simulation where this integrator is used

potentialMaster - PotentialMaster instance used by moves to calculate the energy

IntegratorMC

public IntegratorMC(PotentialMaster potentialMaster,
                    IRandom random,
                    double temperature,
                    Box box)

Parameters:

potentialMaster - PotentialMaster instance used by moves to calculate the energy

random - random number generator used to select moves and decide acceptance

temperature - temperature of the ensemble

Method Detail

getMoveManager

public MCMoveManager getMoveManager()

Returns:

Returns the moveManager.

setMoveManager

public void setMoveManager(MCMoveManager newMoveManager)

Parameters:

newMoveManager - The moveManager to set.

doStepInternal

protected void doStepInternal()

Method to select and perform an elementary Monte Carlo move and decide acceptance. The type of move performed is chosen from all MCMoves that have been added to the integrator. After completing move, fires an MCMove event if there are any listeners.

Specified by:

doStepInternal in class Integrator

notifyEnergyChange

public void notifyEnergyChange(double energyChange)

Notifies the IntegratorMC that the energy changed allowing the internal potential energy field to be updated.

Parameters:

energyChange - Change in the energy

reset

public void reset()

Causes recalculation of move frequencies and zero of selection counts for moves.

Overrides:

reset in class IntegratorBox

getMoveEventManager

public EventManager<MCMoveEvent> getMoveEventManager()

Returns:

moveEventManager that fires move events