Package etomica.overlap

Class IntegratorOverlap

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorManagerMC

etomica.overlap.IntegratorOverlap

public class IntegratorOverlap
extends IntegratorManagerMC

This integrator class manages (2) sub-integrators for an overlap sampling simulation.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static interface	IntegratorOverlap.ReferenceFracSource

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

Integrator.Forcible, Integrator.Torquable

Field Summary

Fields

Modifier and Type	Field	Description
protected long	adjustCountdown
protected long	adjustInterval
protected boolean	doAdjustStepFrac
protected boolean	doAdjustStepsOnTime
protected boolean	doAggressiveAdjustStepFrac
protected IntegratorOverlap.ReferenceFracSource	fracSource
protected boolean	ignoreResetForFrac
protected long	numSubSteps
protected double[]	stepFrac
protected long[]	totNumSteps
protected long[]	totTime

Fields inherited from class etomica.integrator.Integrator

initialized, interval, stepCount

Fields inherited from class etomica.integrator.IntegratorManagerMC

eventManager, globalMoveProbability, integrators, moveManager, random, temperature

Constructor Summary

Constructors

Constructor	Description
IntegratorOverlap(Integrator[] aIntegrators)

Method Summary

Modifier and Type	Method	Description
protected void	doStepInternal()	Performs a Monte Carlo trial that attempts to swap the configurations between two "adjacent" boxes, or instructs all integrators to perform a single doStep.
long	getAdjustInterval()
double	getIdealRefStepFraction()
long	getNumSubSteps()	Retruns the number of total number of integrator steps the sub-integrators perform for every step of the overlap integrator.
double	getRefStepFraction()
double	getRefTimeFraction()
boolean	isAdjustStepFraction()	Sets whether to adjust the number of relative number of steps for each sub-integrator.
void	readStateFromFile(java.io.BufferedReader br)
void	reset()	Causes recalculation of move frequencies and zero of selection counts for moves.
void	setAdjustInterval(long newInterval)	Sets how frequently the appropriate reference vs.
void	setAdjustStepFraction(boolean b)	Sets whether to adjust the number of relative number of steps for each sub-integrator.
void	setAggressiveAdjustStepFraction(boolean b)	Sets whether to use "aggressive" adjustment.
void	setDoAdjustOnTime(boolean b)	If true, causes the integrator to optimize how much each system runs based on the wall clock time needed to run steps in each system.
void	setNumSubSteps(long n)	Sets the number of total number of integrator steps the sub-integrators perform for every step of the overlap integrator.
void	setReferenceFracSource(IntegratorOverlap.ReferenceFracSource fracSource)	Sets the DataSource that retrieves data from both boxes and provides information to the integrator about their progress, which is used to decide how much to sample each system.
void	setRefStepFraction(double f)
void	writeStateToFile(java.io.OutputStreamWriter osw)

Methods inherited from class etomica.integrator.Integrator

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

Methods inherited from class etomica.integrator.IntegratorManagerMC

addIntegrator, doGlobalMoves, getGlobalMoveInterval, getIntegrators, getMoveEventManager, getMoveManager, getTemperature, removeIntegrator, setGlobalMoveInterval, setMoveManager, setTemperature, setup

Methods inherited from class java.lang.Object

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

Field Detail

stepFrac

protected final double[] stepFrac

numSubSteps

protected long numSubSteps

totNumSteps

protected long[] totNumSteps

fracSource

protected IntegratorOverlap.ReferenceFracSource fracSource

doAdjustStepFrac

protected boolean doAdjustStepFrac

doAggressiveAdjustStepFrac

protected boolean doAggressiveAdjustStepFrac

adjustInterval

protected long adjustInterval

adjustCountdown

protected long adjustCountdown

totTime

protected long[] totTime

doAdjustStepsOnTime

protected boolean doAdjustStepsOnTime

ignoreResetForFrac

protected boolean ignoreResetForFrac

Constructor Detail

IntegratorOverlap

public IntegratorOverlap(Integrator[] aIntegrators)

Method Detail

setReferenceFracSource

public void setReferenceFracSource(IntegratorOverlap.ReferenceFracSource fracSource)

Sets the DataSource that retrieves data from both boxes and provides information to the integrator about their progress, which is used to decide how much to sample each system.

reset

public void reset()

Description copied from class: IntegratorManagerMC

Causes recalculation of move frequencies and zero of selection counts for moves. Resets this integrator and passes on the reset to all managed integrators.

Overrides:

reset in class IntegratorManagerMC

getNumSubSteps

public long getNumSubSteps()

Retruns the number of total number of integrator steps the sub-integrators perform for every step of the overlap integrator. Default value is 1000.

setNumSubSteps

public void setNumSubSteps(long n)

Sets the number of total number of integrator steps the sub-integrators perform for every step of the overlap integrator. Default value is 1000.

setAggressiveAdjustStepFraction

public void setAggressiveAdjustStepFraction(boolean b)

Sets whether to use "aggressive" adjustment. With aggressive adjustment, if the actual reference fraction is less than the ideal, the integrator only runs the reference system.

setDoAdjustOnTime

public void setDoAdjustOnTime(boolean b)

If true, causes the integrator to optimize how much each system runs based on the wall clock time needed to run steps in each system. If false, the integrator does not consider time.

isAdjustStepFraction

public boolean isAdjustStepFraction()

Sets whether to adjust the number of relative number of steps for each sub-integrator. Default is true.

setAdjustStepFraction

public void setAdjustStepFraction(boolean b)

Sets whether to adjust the number of relative number of steps for each sub-integrator. Default is true.

getAdjustInterval

public long getAdjustInterval()

setAdjustInterval

public void setAdjustInterval(long newInterval)

Sets how frequently the appropriate reference vs. target step fraction is recalculated.

doStepInternal

protected void doStepInternal()

Description copied from class: IntegratorManagerMC

Performs a Monte Carlo trial that attempts to swap the configurations between two "adjacent" boxes, or instructs all integrators to perform a single doStep.

Overrides:

doStepInternal in class IntegratorManagerMC

getIdealRefStepFraction

public double getIdealRefStepFraction()

getRefStepFraction

public double getRefStepFraction()

setRefStepFraction

public void setRefStepFraction(double f)

getRefTimeFraction

public double getRefTimeFraction()

writeStateToFile

public void writeStateToFile(java.io.OutputStreamWriter osw)

readStateFromFile

public void readStateFromFile(java.io.BufferedReader br)