Package etomica.potential

Class P22CLJQ

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P22CLJQ

All Implemented Interfaces:

IPotential, IPotentialMolecular

public class P22CLJQ
extends PotentialMolecular

Two-centered Lennard Jones molecule with a quadrupole.

Field Summary

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P22CLJQ(Space space)
P22CLJQ(Space space, double sigma, double epsilon, double moment)

Method Summary

Modifier and Type	Method	Description
protected double	calculateEnergy(double r2)
double	energy(IMoleculeList pair)	Returns the interaction energy between the given molecules.
double	getEpsilon()
double	getRange()	Returns the range over which the potential applies.
double	getSigma()
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setEpsilon(double eps)
void	setHardCoreDiamterSq(double val)
void	setQuadrupolarMomentSquare(double moment)
void	setSigma(double s)

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Constructor Detail

P22CLJQ

public P22CLJQ(Space space)

P22CLJQ

public P22CLJQ(Space space,
               double sigma,
               double epsilon,
               double moment)

Method Detail

setHardCoreDiamterSq

public void setHardCoreDiamterSq(double val)

setBox

public void setBox(Box box)

Description copied from class: PotentialMolecular

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 PotentialMolecular

getRange

public double getRange()

Description copied from interface: IPotential

Returns the range over which the potential applies. IAtoms with a greater separation do not interact.

Specified by:

getRange in interface IPotential

Specified by:

getRange in class PotentialMolecular

energy

public double energy(IMoleculeList pair)

Description copied from class: PotentialMolecular

Returns the interaction energy between the given molecules. There might be 0, 1, 2 or more atoms in the IMoleculeList.

Specified by:

energy in interface IPotentialMolecular

Specified by:

energy in class PotentialMolecular

calculateEnergy

protected double calculateEnergy(double r2)

getSigma

public double getSigma()

setSigma

public final void setSigma(double s)

getEpsilon

public double getEpsilon()

setEpsilon

public final void setEpsilon(double eps)

setQuadrupolarMomentSquare

public final void setQuadrupolarMomentSquare(double moment)