Package etomica.normalmode

Class MCMoveVolumeSolid

java.lang.Object

etomica.integrator.mcmove.MCMove

etomica.integrator.mcmove.MCMoveBox

etomica.integrator.mcmove.MCMoveBoxStep

etomica.normalmode.MCMoveVolumeSolid

All Implemented Interfaces:

MCMoveStepDependent

public class MCMoveVolumeSolid
extends MCMoveBoxStep

Monte Carlo volume-change move for simulations of crystalline solids in the NPT ensemble. When changing the volume, atom coordinates are scaled away from or toward their lattice in order to improve the likelihood of acceptance.

Field Summary

Fields

Modifier and Type	Field	Description
protected AtomIteratorLeafAtoms	affectedAtomIterator
protected CoordinateDefinition	coordinateDefinition
protected boolean	doCorti
protected Vector	dr
protected BoxInflate	inflate
protected Vector	nominalBoxSize
protected double	pressure
protected double	temperature
static Function	uLat0	Nominal function for lattice energy
protected Function	uLatFunction
protected Function	uLatTruncFunction

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
MCMoveVolumeSolid(PotentialMaster potentialMaster, CoordinateDefinition coordinateDefinition, IRandom random, Space _space, double pressure)

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()
double	getChi(double temperature)	Chi is the parameter within standard Metropolis Monte Carlo.
double	getPressure()
Dimension	getPressureDimension()
Function	getULatFunction()
Function	getULatTruncFunction()
void	rejectNotify()	Method called by IntegratorMC in the event that the most recent trial move is rejected.
void	setBox(Box p)	Sets the box on which this move acts.
void	setPressure(double p)
void	setTemperature(double newTemperature)	Sets the temperature being sampled.
void	setULatFunction(Function newULatFunction)	Sets a function that returns the lattice energy for a given density.
void	setULatTruncFunction(Function newULatTruncFunction)	Sets a function that returns the lattice energy for a given density using the same truncation as the potentials in the system.

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

pressure

protected double pressure

inflate

protected final BoxInflate inflate

affectedAtomIterator

protected final AtomIteratorLeafAtoms affectedAtomIterator

temperature

protected double temperature

coordinateDefinition

protected final CoordinateDefinition coordinateDefinition

dr

protected final Vector dr

nominalBoxSize

protected final Vector nominalBoxSize

uLatFunction

protected Function uLatFunction

uLatTruncFunction

protected Function uLatTruncFunction

doCorti

protected final boolean doCorti

See Also:

Constant Field Values

uLat0

public static final Function uLat0

Nominal function for lattice energy

Constructor Detail

MCMoveVolumeSolid

public MCMoveVolumeSolid(PotentialMaster potentialMaster,
                         CoordinateDefinition coordinateDefinition,
                         IRandom random,
                         Space _space,
                         double pressure)

Parameters:

potentialMaster - an appropriate PotentialMaster instance for calculating energies

_space - the governing space for the simulation

Method Detail

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

setTemperature

public void setTemperature(double newTemperature)

Sets the temperature being sampled. The temperature is used to determine how to scale the atom coordinates. In actuality, only P/kT is important, but we'll keep the methods separate.

setULatFunction

public void setULatFunction(Function newULatFunction)

Sets a function that returns the lattice energy for a given density. If not set, the default lattice energy is taken to be 0 for all densities.

getULatFunction

public Function getULatFunction()

setULatTruncFunction

public void setULatTruncFunction(Function newULatTruncFunction)

Sets a function that returns the lattice energy for a given density using the same truncation as the potentials in the system. If not set, the default lattice energy is taken to be 0 for all densities.

getULatTruncFunction

public Function getULatTruncFunction()

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()

Description copied from class: MCMove

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

Specified by:

acceptNotify in class MCMove

rejectNotify

public void rejectNotify()

Description copied from class: MCMove

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

energyChange

public double energyChange()

Specified by:

energyChange in class MCMoveBox

affectedAtoms

public AtomIterator affectedAtoms()

Specified by:

affectedAtoms in class MCMoveBox

setPressure

public void setPressure(double p)

getPressure

public final double getPressure()

getPressureDimension

public Dimension getPressureDimension()