Package etomica.potential

Class P22CLJmuQ

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P22CLJmuQ

All Implemented Interfaces:

IPotential, IPotentialMolecular, PotentialMolecularSoft

public class P22CLJmuQ
extends PotentialMolecular
implements PotentialMolecularSoft

Two-centered Lennard Jones heteronuclear molecule with a mu2 and quadrupole.

Field Summary

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P22CLJmuQ(Space space, double sigma1, double sigma2, double epsilon1, double epsilon2, double mu, double Q, double siteFraction)

Method Summary

Modifier and Type	Method	Description
protected double	calculateDU(double r2)
protected double	calculateEnergy(double r2)
double	energy(IMoleculeList pair)	Returns the interaction energy between the given molecules.
double	getRange()	Returns the range over which the potential applies.
Vector[]	gradient(IMoleculeList molecules)	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 molecules, Tensor pressureTensor)	Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor.
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setHardCoreDiamterSq(double val)
double	virial(IMoleculeList pair)

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

Constructor Detail

P22CLJmuQ

public P22CLJmuQ(Space space,
                 double sigma1,
                 double sigma2,
                 double epsilon1,
                 double epsilon2,
                 double mu,
                 double Q,
                 double siteFraction)

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)

calculateDU

protected double calculateDU(double r2)

virial

public double virial(IMoleculeList pair)

Specified by:

virial in interface PotentialMolecularSoft

gradient

public Vector[] gradient(IMoleculeList molecules)

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

gradient

public Vector[] gradient(IMoleculeList molecules,
                         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