Package etomica.rotation

Class P2LJDipole

java.lang.Object

etomica.potential.PotentialMolecular

etomica.rotation.P2LJDipole

All Implemented Interfaces:

IPotential, IPotentialMolecular, IPotentialMolecularTorque, PotentialMolecularSoft

public class P2LJDipole
extends PotentialMolecular
implements IPotentialMolecularTorque

r^-12 potential plus a point dipole, force shifted, as used in Kol, Laird and Leimkuhler, JCP 107 (1997) 2580-2588.

Field Summary

Fields

Modifier and Type	Field	Description
protected double	cutoff2
protected double	dipoleFShift
protected double	dipoleUShift
protected double	fShift
protected Vector[][]	gradientAndTorque
protected Vector[]	torque
protected double	uShift

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2LJDipole(Space space)
P2LJDipole(Space space, double sigma, double epsilon, double momentSquared)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList pair)	Returns the interaction energy between the given molecules.
double	getDipoleMomentSquare()
double	getEpsilon()
double	getRange()	Returns the range over which the potential applies.
double	getSigma()
Vector[]	gradient(IMoleculeList pair)	Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied.
Vector[]	gradient(IMoleculeList pair, Tensor pressureTensor)	Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor.
Vector[][]	gradientAndTorque(IMoleculeList atoms)
static void	main(java.lang.String[] args)
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setDipoleMomentSquare(double newMomentSq)
void	setEpsilon(double eps)
void	setHardCoreDiamterSq(double val)
void	setSigma(double s)
void	setTruncationRadius(double rCut)	Mutator method for the radial cutoff distance.
double	virial(IMoleculeList atoms)

Methods inherited from interface etomica.potential.IPotential

nBody

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

Field Detail

torque

protected final Vector[] torque

gradientAndTorque

protected final Vector[][] gradientAndTorque

cutoff2

protected double cutoff2

dipoleFShift

protected double dipoleFShift

dipoleUShift

protected double dipoleUShift

fShift

protected double fShift

uShift

protected double uShift

Constructor Detail

P2LJDipole

public P2LJDipole(Space space)

P2LJDipole

public P2LJDipole(Space space,
                  double sigma,
                  double epsilon,
                  double momentSquared)

Method Detail

setHardCoreDiamterSq

public void setHardCoreDiamterSq(double val)

setTruncationRadius

public void setTruncationRadius(double rCut)

Mutator method for the radial cutoff distance.

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

getSigma

public double getSigma()

setSigma

public final void setSigma(double s)

getEpsilon

public double getEpsilon()

setEpsilon

public void setEpsilon(double eps)

setDipoleMomentSquare

public void setDipoleMomentSquare(double newMomentSq)

getDipoleMomentSquare

public double getDipoleMomentSquare()

gradient

public Vector[] gradient(IMoleculeList pair,
                         Tensor pressureTensor)

Description copied from interface: PotentialMolecularSoft

Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor. Their contribution is added to the given Tensor. This combined method exists for computational efficiency. Calculating the pressureTensor is generally trivial once the gradient is known but often requires intermediate information.

Specified by:

gradient in interface PotentialMolecularSoft

gradient

public Vector[] gradient(IMoleculeList pair)

Description copied from interface: PotentialMolecularSoft

Returns the gradient of the potential as it applies to each atom in the given AtomSet, indicating how the energy would change as the position of the first atom is varied. The method is allowed to return an array of Vectors with fewer elements than the number of molecules in the IMoleculeList.

Specified by:

gradient in interface PotentialMolecularSoft

virial

public double virial(IMoleculeList atoms)

Specified by:

virial in interface PotentialMolecularSoft

gradientAndTorque

public Vector[][] gradientAndTorque(IMoleculeList atoms)

Specified by:

gradientAndTorque in interface IPotentialMolecularTorque

main

public static void main(java.lang.String[] args)