Package etomica.potential

Class P2HardAssociationConeSW

java.lang.Object

etomica.potential.Potential

etomica.potential.Potential2

etomica.potential.P2HardAssociationConeSW

All Implemented Interfaces:

IPotential, IPotentialAtomic

public class P2HardAssociationConeSW
extends Potential2

Square-Well cone of attraction for associating fluid theory double association sites

Field Summary

Fields

Modifier and Type	Field	Description
static boolean	FLAG

Fields inherited from class etomica.potential.Potential

space

Constructor Summary

Constructors

Constructor	Description
P2HardAssociationConeSW(Space space, double sigma, double epsilon, double cutoffFactorLJ, double wellConstant)

Method Summary

Modifier and Type	Method	Description
double	energy(IAtomList atoms)	Returns the pair potential energy.
double	getCutoffFactorLJ()	Accessor method for Lennard-Jones cutoff distance; divided by sigma
static Dimension	getCutoffFactorLJDimension()
double	getEpsilon()	Accessor method for Lennard-Jones energy parameter
static Dimension	getEpsilonDimension()
double	getRange()	Returns sigma * cutoffFactor.
double	getSigma()	Accessor method for Lennard-Jones size parameter
static Dimension	getSigmaDimension()
double	getTheta()	Accessor method for angle describing width of cone.
Dimension	getThetaDimension()
double	getWellCutoffFactor()	Accessor method for attractive-well diameter divided by sigma
static Dimension	getWellCutoffFactorDimension()
double	getWellEpsilon()	Accessor method for attractive-well depth parameter.
static Dimension	getWellEpsilonDimension()
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setCutoffFactorLJ(double rc)	Accessor method for Lennard-Jones cutoff distance; divided by sigma
void	setEpsilon(double eps)	Accessor method for depth of well
void	setInnerWellCutoffFactor(double wcut)
void	setSigma(double s)	Accessor method for Lennard-Jones size parameter
void	setTheta(double t)	Accessor method for angle (in radians) describing width of cone.
void	setWellCutoffFactor(double wcut)	Accessor method for attractive-well diameter divided by sigma;
void	setWellEpsilon(double weps)	Accessor method for attractive-well depth parameter.

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.Potential

nBody

Field Detail

FLAG

public static boolean FLAG

Constructor Detail

P2HardAssociationConeSW

public P2HardAssociationConeSW(Space space,
                               double sigma,
                               double epsilon,
                               double cutoffFactorLJ,
                               double wellConstant)

Method Detail

getRange

public double getRange()

Returns sigma * cutoffFactor.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class Potential

energy

public double energy(IAtomList atoms)

Returns the pair potential energy.

Specified by:

energy in interface IPotentialAtomic

Specified by:

energy in class Potential

getSigma

public double getSigma()

Accessor method for Lennard-Jones size parameter

setSigma

public void setSigma(double s)

Accessor method for Lennard-Jones size parameter

getSigmaDimension

public static final Dimension getSigmaDimension()

getCutoffFactorLJ

public double getCutoffFactorLJ()

Accessor method for Lennard-Jones cutoff distance; divided by sigma

Returns:

cutoff distance, divided by size parameter (sigma)

setCutoffFactorLJ

public void setCutoffFactorLJ(double rc)

Accessor method for Lennard-Jones cutoff distance; divided by sigma

Parameters:

rc - cutoff distance, divided by size parameter (sigma)

getCutoffFactorLJDimension

public static final Dimension getCutoffFactorLJDimension()

getWellCutoffFactor

public double getWellCutoffFactor()

Accessor method for attractive-well diameter divided by sigma

setWellCutoffFactor

public void setWellCutoffFactor(double wcut)

Accessor method for attractive-well diameter divided by sigma;

setInnerWellCutoffFactor

public void setInnerWellCutoffFactor(double wcut)

getWellCutoffFactorDimension

public static final Dimension getWellCutoffFactorDimension()

getEpsilon

public double getEpsilon()

Accessor method for Lennard-Jones energy parameter

setEpsilon

public void setEpsilon(double eps)

Accessor method for depth of well

getEpsilonDimension

public static final Dimension getEpsilonDimension()

getWellEpsilon

public double getWellEpsilon()

Accessor method for attractive-well depth parameter.

setWellEpsilon

public void setWellEpsilon(double weps)

Accessor method for attractive-well depth parameter.

getWellEpsilonDimension

public static final Dimension getWellEpsilonDimension()

getTheta

public double getTheta()

Accessor method for angle describing width of cone.

setTheta

public void setTheta(double t)

Accessor method for angle (in radians) describing width of cone.

getThetaDimension

public Dimension getThetaDimension()

setBox

public void setBox(Box box)

Description copied from class: Potential

Informs the potential of the box on which it acts. Typically this requires at least that it update the nearestImageTransformer of its coordinatePair (if it uses one), e.g.: cPair.setNearestImageTransformer(box.boundary());

Specified by:

setBox in interface IPotential

Specified by:

setBox in class Potential