Package etomica.association

Class MCMoveMoleculeSmer

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.association.MCMoveMoleculeSmer

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveMoleculeSmer
extends MCMoveMolecule

Monte Carlo molecule-displacement trial move for a molecule in smer

Field Summary

Fields

Modifier and Type	Field	Description
protected IAssociationHelperMolecule	associationHelper
protected AssociationManagerMolecule	associationManager
protected MoleculeArrayList	bondList
static boolean	dodebug
protected Vector	dr
protected int	maxLength
protected MoleculeArrayList	smerList

Fields inherited from class etomica.integrator.mcmove.MCMove

moveTracker, nominalFrequency, potential

Fields inherited from class etomica.integrator.mcmove.MCMoveBox

box, perParticleFrequency

Fields inherited from class etomica.integrator.mcmove.MCMoveBoxStep

stepSize, stepSizeMax, stepSizeMin

Fields inherited from class etomica.integrator.mcmove.MCMoveMolecule

affectedAtomIterator, affectedMoleculeIterator, energyMeter, groupTranslationVector, molecule, moleculeSource, moveMoleculeAction, random, space, uNew, uOld

Constructor Summary

Constructors

Constructor	Description
MCMoveMoleculeSmer(PotentialMaster potentialMaster, IRandom random, Space _space, double stepSize, double stepSizeMax)
MCMoveMoleculeSmer(Simulation sim, PotentialMaster potentialMaster, Space _space)

Method Summary

Modifier and Type	Method	Description
boolean	doTrial()	Method to perform trial move.
double	getA()
void	setAssociationManager(AssociationManagerMolecule associationManager, IAssociationHelperMolecule associationHelper)

Methods inherited from class etomica.integrator.mcmove.MCMove

getNominalFrequency, getTracker, setTracker

Methods inherited from class etomica.integrator.mcmove.MCMoveBox

affectedAtoms, energyChange, getBox, isNominallyPerParticleFrequency, toString

Methods inherited from class etomica.integrator.mcmove.MCMoveBoxStep

getStepSize, getStepSizeDimension, getStepSizeMax, getStepSizeMaxDimension, getStepSizeMin, getStepSizeMinDimension, setStepSize, setStepSizeMax, setStepSizeMin

Methods inherited from class etomica.integrator.mcmove.MCMoveMolecule

acceptNotify, affectedAtoms, affectedMolecules, energyChange, getAtomSource, getChi, rejectNotify, setBox, setMoleculeSource

Methods inherited from class java.lang.Object

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

Field Detail

associationManager

protected AssociationManagerMolecule associationManager

bondList

protected final MoleculeArrayList bondList

smerList

protected final MoleculeArrayList smerList

dodebug

public static boolean dodebug

dr

protected final Vector dr

maxLength

protected int maxLength

associationHelper

protected IAssociationHelperMolecule associationHelper

Constructor Detail

MCMoveMoleculeSmer

public MCMoveMoleculeSmer(Simulation sim,
                          PotentialMaster potentialMaster,
                          Space _space)

MCMoveMoleculeSmer

public MCMoveMoleculeSmer(PotentialMaster potentialMaster,
                          IRandom random,
                          Space _space,
                          double stepSize,
                          double stepSizeMax)

Method Detail

setAssociationManager

public void setAssociationManager(AssociationManagerMolecule associationManager,
                                  IAssociationHelperMolecule associationHelper)

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.

Overrides:

doTrial in class MCMoveMolecule

getA

public double getA()