Package etomica.integrator

Class IntegratorPT

java.lang.Object

etomica.integrator.Integrator

etomica.integrator.IntegratorManagerMC

etomica.integrator.IntegratorPT

public class IntegratorPT
extends IntegratorManagerMC

Parallel-tempering integrator. Oversees other integrators that are defined to perform MC trials (or perhaps molecular dynamics) in different boxes. These integrators are identified (added) to this integrator, and the simulation runs on this integrator's thread. When this integrator does a step, it passes on the instruction to each added integrator, causing all to do a step on each's box. Occasionally, this integrator will instead attempt to swap the configurations of two of the boxes. Acceptance of this move depends on parameters (usually temperature) of the integrators for the boxes, as well as the configurations in each box. The swap trial is performed by a MCMove class designed for this purpose. Such a class is made by a MCMoveSwapConfigurationFactory class that is identified to this integrator (a default is selected if not specified). Every time an integrator is added to this one, a MCMoveSwap class is made (by this integrator using the factory) to manage swap trials between the new integrator's box and that of the one most recently added.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	IntegratorPT.BoxTracker	Meter that tracks the swapping of the boxes in parallel-tempering simulation.
static interface	IntegratorPT.MCMoveSwap	Interface for a move that swaps two boxes.
static interface	IntegratorPT.MCMoveSwapFactory	Interface for a class that can make a MCMove that will swap the configurations of two boxes.

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

Integrator.Forcible, Integrator.Torquable

Field Summary

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
IntegratorPT(IRandom random, IntegratorPT.MCMoveSwapFactory swapFactory, Space _space)
IntegratorPT(IRandom random, Space _space)

Method Summary

Modifier and Type	Method	Description
void	addIntegrator(IntegratorBox integrator)	Adds the given integrator to those managed by this integrator, and includes integrator's box to the set among which configurations are swapped.

Methods inherited from class etomica.integrator.Integrator

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

Methods inherited from class etomica.integrator.IntegratorManagerMC

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

Methods inherited from class java.lang.Object

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

Constructor Detail

IntegratorPT

public IntegratorPT(IRandom random,
                    Space _space)

IntegratorPT

public IntegratorPT(IRandom random,
                    IntegratorPT.MCMoveSwapFactory swapFactory,
                    Space _space)

Method Detail

addIntegrator

public void addIntegrator(IntegratorBox integrator)

Adds the given integrator to those managed by this integrator, and includes integrator's box to the set among which configurations are swapped. Box of new integrator will be subject to swapping with the most recently added integrator/box (and the next one, if another is added subsequently).