Package etomica.integrator.mcmove

Class MCMoveSwapConfiguration

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveSwapConfiguration

All Implemented Interfaces:

IntegratorPT.MCMoveSwap

public class MCMoveSwapConfiguration
extends MCMove
implements IntegratorPT.MCMoveSwap

Basic MCMove for swapping coordinates of atoms in two boxes. Requires same number of atoms in each box.

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
protected static class	MCMoveSwapConfiguration.SwapFactory

Field Summary

Fields

Modifier and Type	Field	Description
static MCMoveSwapConfiguration.SwapFactory	FACTORY

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Constructor Summary

Constructors

Constructor	Description
MCMoveSwapConfiguration(IntegratorBox integrator1, IntegratorBox integrator2, Space space)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Swaps positions of molecules in two boxes.
AtomIterator	affectedAtoms(Box p)	Returns an iterator that yields the atoms that were affected by the trial move the last time doTrial was invoked (regardless of whether the move was accepted).
boolean	doTrial()	Method to perform trial move.
double	energyChange(Box box)	Returns the change in the energy of the given box that results from the trial move.
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
void	rejectNotify()	Performs no action; nothing required when move rejected.
Box[]	swappedBoxes()	Implementation of MCMoveSwap interface

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker, toString

Methods inherited from class java.lang.Object

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

Field Detail

FACTORY

public static final MCMoveSwapConfiguration.SwapFactory FACTORY

Constructor Detail

MCMoveSwapConfiguration

public MCMoveSwapConfiguration(IntegratorBox integrator1,
                               IntegratorBox integrator2,
                               Space space)

Method Detail

doTrial

public boolean doTrial()

Description copied from class: MCMove

Method to perform trial move. Returns false if the trial could not be attempted, for example if there were no molecules in the box and the trial is designed to displace an atom; returns true otherwise.

Specified by:

doTrial in class MCMove

getChi

public double getChi(double temperature)

Description copied from class: MCMove

Chi is the parameter within standard Metropolis Monte Carlo. The probability of accepting the move is given by min(1,chi).

Specified by:

getChi in class MCMove

Parameters:

temperature - used to compute chi

Returns:

chi

acceptNotify

public void acceptNotify()

Swaps positions of molecules in two boxes.

Specified by:

acceptNotify in class MCMove

Throws:

java.lang.RuntimeException - wrapping a ConfigurationOverlapException if overlap is detected in either box

rejectNotify

public void rejectNotify()

Performs no action; nothing required when move rejected.

Specified by:

rejectNotify in class MCMove

swappedBoxes

public Box[] swappedBoxes()

Implementation of MCMoveSwap interface

Specified by:

swappedBoxes in interface IntegratorPT.MCMoveSwap

energyChange

public double energyChange(Box box)

Description copied from class: MCMove

Returns the change in the energy of the given box that results from the trial move. Should be called only after lnProbabilityRatio(); returns Double.NaN if invoked between calls to doTrial and lnProbabilityRatio.

Specified by:

energyChange in class MCMove

affectedAtoms

public AtomIterator affectedAtoms(Box p)

Description copied from class: MCMove

Returns an iterator that yields the atoms that were affected by the trial move the last time doTrial was invoked (regardless of whether the move was accepted). This information usually is not needed, but it is available in cases where required by objects that perform some activity while the move is in progress, or need to update after the move is completed. Such objects can receive notification of the move's completion by registering with the IntegratorMC as MCMoveEventListeners. If the move caused an atom to be removed from the box, it will not be returned because that Atom is not considered an affected Atom.

Specified by:

affectedAtoms in class MCMove