Package etomica.potential

Class P2LJDipole

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P2LJDipole

All Implemented Interfaces:

IPotential, IPotentialMolecular, IPotentialMolecularSecondDerivative, IPotentialMolecularTorque, PotentialMolecularSoft

public class P2LJDipole
extends PotentialMolecular
implements IPotentialMolecularSecondDerivative

Lennard Jones molecule with a point dipole sitting in the center.

Field Summary

Fields

Modifier and Type	Field	Description
protected Vector[]	a
protected Vector[][]	gradientAndTorque
protected Tensor[]	secondDerivative
protected double	temperature
protected Vector[]	torque

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2LJDipole(Space space, double sigma, double epsilon, double dipole, double rCut)

Method Summary

Modifier and Type	Method	Description
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()
double	getTemperature()
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 molecules)
Tensor[]	secondDerivative(IMoleculeList molecules)
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setDipole(double s)
void	setEpsilon(double eps)
void	setSigma(double s)
void	setTemperature(double newTemperature)	Sets the temperature used for Boltzmann-weighting of the orientational average energy used in u(double) and integral(double)
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

temperature

protected double temperature

torque

protected final Vector[] torque

a

protected final Vector[] a

gradientAndTorque

protected final Vector[][] gradientAndTorque

secondDerivative

protected final Tensor[] secondDerivative

Constructor Detail

P2LJDipole

public P2LJDipole(Space space,
                  double sigma,
                  double epsilon,
                  double dipole,
                  double rCut)

Method Detail

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

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

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

gradientAndTorque

public Vector[][] gradientAndTorque(IMoleculeList molecules)

Specified by:

gradientAndTorque in interface IPotentialMolecularTorque

secondDerivative

public Tensor[] secondDerivative(IMoleculeList molecules)

Specified by:

secondDerivative in interface IPotentialMolecularSecondDerivative

getSigma

public double getSigma()

setSigma

public final void setSigma(double s)

getEpsilon

public double getEpsilon()

setEpsilon

public void setEpsilon(double eps)

setDipole

public void setDipole(double s)

setTemperature

public void setTemperature(double newTemperature)

Sets the temperature used for Boltzmann-weighting of the orientational average energy used in u(double) and integral(double)

getTemperature

public double getTemperature()