Package etomica.integrator

Class Integrator

java.lang.Object

etomica.integrator.Integrator

Direct Known Subclasses:

AkimaSplineSmootherApp.IntegratorSmoother, AkimaSplineSmootherDyApp.IntegratorSmoother, IntegratorBox, IntegratorManagerMC

public abstract class Integrator
extends java.lang.Object

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.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static interface	Integrator.Forcible	Integrator agent that holds a force vector.
static interface	Integrator.Torquable	Integrator agent that holds a torque vector.

Field Summary

Fields

Modifier and Type	Field	Description
protected IntegratorEventManager	eventManager
protected boolean	initialized
protected int	interval
protected long	stepCount

Constructor Summary

Constructors

Constructor	Description
Integrator()

Method Summary

Modifier and Type	Method	Description
void	doStep()	Performs the elementary integration step, such as a molecular dynamics time step, or a Monte Carlo trial.
protected abstract void	doStepInternal()	Performs the elementary integration step, such as a molecular dynamics time step, or a Monte Carlo trial.
int	getEventInterval()
IntegratorEventManager	getEventManager()
long	getStepCount()	Returns the number of steps performed by the integrator since it was initialized.
boolean	isInitialized()
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	resetStepCount()	This method resets the step counter.
void	setEventInterval(int interval)	Sets value of interval between successive firing of integrator interval events.
protected void	setup()	Perform initialization.

Methods inherited from class java.lang.Object

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

Field Detail

eventManager

protected final IntegratorEventManager eventManager

initialized

protected boolean initialized

interval

protected int interval

stepCount

protected long stepCount

Constructor Detail

Integrator

public Integrator()

Method Detail

getEventInterval

public int getEventInterval()

Returns:

value of interval (number of doStep calls) between firing of interval events by integrator.

setEventInterval

public void setEventInterval(int interval)

Sets value of interval between successive firing of integrator interval events.

Parameters:

interval -

doStep

public final void doStep()

Performs the elementary integration step, such as a molecular dynamics time step, or a Monte Carlo trial.

doStepInternal

protected abstract void doStepInternal()

Performs the elementary integration step, such as a molecular dynamics time step, or a Monte Carlo trial.

getStepCount

public long getStepCount()

Returns the number of steps performed by the integrator since it was initialized.

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

This should be called by subclasses before they have performed their own reset integrator is started or initialized.

isInitialized

public boolean isInitialized()

Returns:

true if reset() was ever called.

resetStepCount

public void resetStepCount()

This method resets the step counter.

getEventManager

public IntegratorEventManager getEventManager()

setup

protected void setup()

Perform initialization. Subclasses can override this method to set up before integration begins.