Package etomica.integrator

Class IntegratorBox

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorBox

Direct Known Subclasses:

IntegratorDCVGCMD, IntegratorDCVGCMD, IntegratorDimerApproach, IntegratorDimerMin, IntegratorDimerRT, IntegratorEnergyMap, IntegratorHybrid, IntegratorKMC, IntegratorKMCCluster, IntegratorMC, IntegratorMD

public abstract class IntegratorBox
extends Integrator

Superclass of integrators that acts on a single box.

Nested Class Summary

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

Integrator.Forcible, Integrator.Torquable

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected double	currentPotentialEnergy
protected boolean	isothermal
protected DataSourceScalar	meterPE
protected PotentialMaster	potentialMaster
protected Space	space
protected double	temperature

Fields inherited from class etomica.integrator.Integrator

eventManager, initialized, interval, stepCount

Constructor Summary

Constructors

Constructor	Description
IntegratorBox(PotentialMaster potentialMaster, double temperature, Box box)

Method Summary

Modifier and Type	Method	Description
Box	getBox()
DataSourceScalar	getMeterPotentialEnergy()
double	getPotentialEnergy()
PotentialMaster	getPotentialMaster()
double	getTemperature()
Dimension	getTemperatureDimension()
boolean	isIsothermal()
void	reset()	Performs superclass reset actions and recalculated currentPotentialEnergy
protected void	setBox(Box box)
void	setIsothermal(boolean b)
void	setMeterPotentialEnergy(DataSourceScalar mpe)
void	setTemperature(double t)

Methods inherited from class etomica.integrator.Integrator

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

Methods inherited from class java.lang.Object

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

Field Detail

potentialMaster

protected final PotentialMaster potentialMaster

box

protected final Box box

space

protected final Space space

temperature

protected double temperature

isothermal

protected boolean isothermal

meterPE

protected DataSourceScalar meterPE

currentPotentialEnergy

protected double currentPotentialEnergy

Constructor Detail

IntegratorBox

public IntegratorBox(PotentialMaster potentialMaster,
                     double temperature,
                     Box box)

Parameters:

potentialMaster - PotentialMaster instance used to compute energy etc.

temperature - used by integration algorithm and/or to initialize velocities

Method Detail

getPotentialMaster

public PotentialMaster getPotentialMaster()

Returns:

the PotentialMaster instance used to compute energy etc.

reset

public void reset()

Performs superclass reset actions and recalculated currentPotentialEnergy

Overrides:

reset in class Integrator

Throws:

ConfigurationOverlapException - if energy of current configuration is infinite

getTemperature

public final double getTemperature()

Returns:

the integrator's temperature

setTemperature

public void setTemperature(double t)

Parameters:

t - the new temperature

getTemperatureDimension

public final Dimension getTemperatureDimension()

Returns:

the dimenension of temperature (TEMPERATURE)

getPotentialEnergy

public double getPotentialEnergy()

Returns:

the current value of the potential energy of the box handled by this integrator

isIsothermal

public boolean isIsothermal()

Returns:

true if the Integrator samples according to a specified temperature

setIsothermal

public void setIsothermal(boolean b)

Parameters:

b - specifies whether the Integrator should (if true) sample according to a specified temperature

getBox

public Box getBox()

Returns:

the Box instance on which this integrator acts

setBox

protected void setBox(Box box)

Parameters:

box - the Box to set

getMeterPotentialEnergy

public DataSourceScalar getMeterPotentialEnergy()

Returns:

the meter used to compute the potential energy

setMeterPotentialEnergy

public void setMeterPotentialEnergy(DataSourceScalar mpe)

Parameters:

mpe - the new meter used to compute the potential energy