Package etomica.association

Class MCMoveMoleculeRotateAssociated

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.integrator.mcmove.MCMoveMolecule

etomica.integrator.mcmove.MCMoveRotateMolecule3D

etomica.association.MCMoveMoleculeRotateAssociated

All Implemented Interfaces:

MCMoveMolecular, MCMoveStepDependent

public class MCMoveMoleculeRotateAssociated
extends MCMoveRotateMolecule3D

Performs a rotation of a molecule that has an orientation coordinate.

Field Summary

Fields

Modifier and Type	Field	Description
protected IAssociationHelperMolecule	associationHelper
protected AssociationManagerMolecule	associationManager
protected boolean	debug
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

Fields inherited from class etomica.integrator.mcmove.MCMoveRotateMolecule3D

positionDefinition, r0, rotationTensor

Constructor Summary

Constructors

Constructor	Description
MCMoveMoleculeRotateAssociated(PotentialMaster potentialMaster, IRandom random, Space _space)

Method Summary

Modifier and Type	Method	Description
boolean	doTrial()	Method to perform trial move.
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
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, setBox, setMoleculeSource

Methods inherited from class etomica.integrator.mcmove.MCMoveRotateMolecule3D

doTransform, getPositionDefinition, rejectNotify, setPositionDefinition

Methods inherited from class java.lang.Object

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

Field Detail

associationManager

protected AssociationManagerMolecule associationManager

smerList

protected final MoleculeArrayList smerList

maxLength

protected int maxLength

associationHelper

protected IAssociationHelperMolecule associationHelper

debug

protected boolean debug

Constructor Detail

MCMoveMoleculeRotateAssociated

public MCMoveMoleculeRotateAssociated(PotentialMaster potentialMaster,
                                      IRandom random,
                                      Space _space)

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 MCMoveRotateMolecule3D

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).

Overrides:

getChi in class MCMoveMolecule

Parameters:

temperature - used to compute chi

Returns:

chi