Package etomica.freeenergy.npath

Class MCMoveAtomCoupled

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.freeenergy.npath.MCMoveAtomCoupled

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveAtomCoupled
extends MCMoveBoxStep

Created by andrew on 4/11/17.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorArrayListSimple	affectedAtomIterator
protected IAtom	atom
protected IAtom	atom2
protected IAtomList	atoms
protected AtomSource	atomSource
protected MeterPotentialEnergy	energyMeter
protected boolean	fixOverlap
protected P1ImageHarmonic	p1
protected IRandom	random
protected Space	space
protected Vector	translationVector
protected double	uNew
protected double	uOld

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

Constructor Summary

Constructors

Constructor	Description
MCMoveAtomCoupled(PotentialMaster potentialMaster, MeterPotentialEnergy meterPE, IRandom random, Space _space, double stepSize, double stepSizeMax, boolean fixOverlap)
MCMoveAtomCoupled(PotentialMaster potentialMaster, IRandom random, Space _space, double stepSize, double stepSizeMax, boolean fixOverlap)
MCMoveAtomCoupled(IRandom random, PotentialMaster potentialMaster, Space _space)

Method Summary

Modifier and Type	Method	Description
void	acceptNotify()	Method called by IntegratorMC in the event that the most recent trial is accepted.
AtomIterator	affectedAtoms()
boolean	doTrial()	Method to perform trial move.
double	energyChange()
AtomSource	getAtomSource()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setAtomSource(AtomSource source)
void	setBox(Box p)	Sets the box on which this move acts.
void	setP1(P1ImageHarmonic p1)

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 java.lang.Object

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

Field Detail

affectedAtomIterator

protected final AtomIteratorArrayListSimple affectedAtomIterator

energyMeter

protected final MeterPotentialEnergy energyMeter

translationVector

protected final Vector translationVector

random

protected final IRandom random

atom

protected IAtom atom

atom2

protected IAtom atom2

uOld

protected double uOld

uNew

protected double uNew

atomSource

protected AtomSource atomSource

fixOverlap

protected boolean fixOverlap

space

protected Space space

atoms

protected IAtomList atoms

p1

protected P1ImageHarmonic p1

Constructor Detail

MCMoveAtomCoupled

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

MCMoveAtomCoupled

public MCMoveAtomCoupled(PotentialMaster potentialMaster,
                         IRandom random,
                         Space _space,
                         double stepSize,
                         double stepSizeMax,
                         boolean fixOverlap)

MCMoveAtomCoupled

public MCMoveAtomCoupled(PotentialMaster potentialMaster,
                         MeterPotentialEnergy meterPE,
                         IRandom random,
                         Space _space,
                         double stepSize,
                         double stepSizeMax,
                         boolean fixOverlap)

Method Detail

setP1

public void setP1(P1ImageHarmonic p1)

doTrial

public boolean doTrial()

Method to perform trial move.

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

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

acceptNotify

public void acceptNotify()

Method called by IntegratorMC in the event that the most recent trial is accepted.

Specified by:

acceptNotify in class MCMove

rejectNotify

public void rejectNotify()

Method called by IntegratorMC in the event that the most recent trial move is rejected. This method should cause the system to be restored to the condition before the most recent call to doTrial.

Specified by:

rejectNotify in class MCMove

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

setBox

public void setBox(Box p)

Description copied from class: MCMoveBox

Sets the box on which this move acts. The box itself can be changed via this method, if desired.

Overrides:

setBox in class MCMoveBox

getAtomSource

public AtomSource getAtomSource()

Returns:

Returns the atomSource.

setAtomSource

public void setAtomSource(AtomSource source)

Parameters:

source - The atomSource to set.