etomica.integrator
Class IntegratorBox

java.lang.Object
  etomica.integrator.Integrator
      etomica.integrator.IntegratorBox

All Implemented Interfaces:

IIntegrator, Serializable

Direct Known Subclasses:

IntegratorDimerApproach, IntegratorMC, IntegratorMD

public abstract class IntegratorBox
extends Integrator

Integrator implements the algorithm used to move the atoms around and generate new configurations in one or more boxs. All integrator techniques, such as molecular dynamics or Monte Carlo, are implemented via subclasses of this Integrator class. The Integrator's activities are managed via the actions of the governing Controller.

See Also:

Serialized Form

Nested Class Summary

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

Integrator.Forcible, Integrator.Torquable

Field Summary

protected IBox	box
protected double	currentPotentialEnergy
protected boolean	isothermal
protected DataSourceScalar	meterPE
protected IPotentialMaster	potentialMaster
protected double	temperature

Fields inherited from class etomica.integrator.Integrator

eventManager, initialized, interval, stepCount

Constructor Summary

IntegratorBox(IPotentialMaster potentialMaster, double temperature)

Method Summary

IBox	getBox()
DataSourceScalar	getMeterPotentialEnergy()
double	getPotentialEnergy()
IPotentialMaster	getPotentialMaster()
double	getTemperature()
Dimension	getTemperatureDimension()
boolean	isIsothermal()
void	reset() Defines the actions taken by the integrator to reset itself, such as required if a perturbation is applied to the simulated box (e.g., addition or deletion of a molecule).
void	setBox(IBox p) Performs activities needed to set up integrator to work on given box.
void	setIsothermal(boolean b)
void	setMeterPotentialEnergy(DataSourceScalar mpe)
void	setTemperature(double t) Sets the temperature for this integrator

Methods inherited from class etomica.integrator.Integrator

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

Methods inherited from class java.lang.Object

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

Field Detail

box

protected IBox box

temperature

protected double temperature

isothermal

protected boolean isothermal

meterPE

protected DataSourceScalar meterPE

currentPotentialEnergy

protected double currentPotentialEnergy

potentialMaster

protected final IPotentialMaster potentialMaster

Constructor Detail

IntegratorBox

public IntegratorBox(IPotentialMaster potentialMaster,
                     double temperature)

Method Detail

getPotentialMaster

public IPotentialMaster getPotentialMaster()

Returns:

Returns the PotentialMaster.

reset

public void reset()

Defines the actions taken by the integrator to reset itself, such as required if a perturbation is applied to the simulated box (e.g., addition or deletion of a molecule). Also invoked when the integrator is started or initialized. This also recalculates the potential energy.

Specified by:

reset in interface IIntegrator

Overrides:

reset in class Integrator

setTemperature

public void setTemperature(double t)

Sets the temperature for this integrator

getTemperature

public final double getTemperature()

Returns:

the integrator's temperature

getTemperatureDimension

public final Dimension getTemperatureDimension()

Returns:

the dimenension of temperature (TEMPERATURE)

getPotentialEnergy

public double getPotentialEnergy()

Returns:

the potential energy of the box handled by this integrator

setIsothermal

public void setIsothermal(boolean b)

isIsothermal

public boolean isIsothermal()

setBox

public void setBox(IBox p)

Performs activities needed to set up integrator to work on given box.

getBox

public IBox getBox()

setMeterPotentialEnergy

public void setMeterPotentialEnergy(DataSourceScalar mpe)

getMeterPotentialEnergy

public DataSourceScalar getMeterPotentialEnergy()