Package etomica.potential

Class P2ReactionFieldDipoleTruncated.P0ReactionField

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P2ReactionFieldDipoleTruncated.P0ReactionField

All Implemented Interfaces:

IPotential, IPotential0Lrc, IPotentialMolecular, PotentialMolecularSoft

Enclosing class:

P2ReactionFieldDipoleTruncated

public static class P2ReactionFieldDipoleTruncated.P0ReactionField
extends PotentialMolecular
implements IPotential0Lrc, PotentialMolecularSoft

A 0-body potential that should be added along with this potential. The 0-body potential includes the effective self-interaction of the molecules (the molecule induces a dipole in the surrounding fluid, which has an interaction energy with the molecule). This part of the potential does not result in a gradient or torque on the molecule and is independent of position or orientation.

Field Summary

Fields

Modifier and Type	Field	Description
protected Box	box
protected Vector[]	gradient
protected P2ReactionFieldDipoleTruncated	potential
protected IMolecule	targetAtom

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P0ReactionField(Space space, P2ReactionFieldDipoleTruncated p)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList atoms)	Returns the interaction energy between the given molecules.
double	getRange()	Returns the range over which the potential applies.
Vector[]	gradient(IMoleculeList atoms)	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 atoms, Tensor pressureTensor)	Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor.
void	setBox(Box newBox)	Informs the potential of the box on which it acts.
void	setTargetAtom(IAtom targetAtom)	Informs the potential of a target atom.
void	setTargetMolecule(IMolecule atom)	Informs the potential of a target atom.
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

potential

protected final P2ReactionFieldDipoleTruncated potential

gradient

protected final Vector[] gradient

targetAtom

protected IMolecule targetAtom

box

protected Box box

Constructor Detail

P0ReactionField

public P0ReactionField(Space space,
                       P2ReactionFieldDipoleTruncated p)

Method Detail

energy

public double energy(IMoleculeList atoms)

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

setBox

public void setBox(Box newBox)

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

setTargetMolecule

public void setTargetMolecule(IMolecule atom)

Description copied from interface: IPotential0Lrc

Informs the potential of a target atom. Null target atom indicates no target atom.

Specified by:

setTargetMolecule in interface IPotential0Lrc

setTargetAtom

public void setTargetAtom(IAtom targetAtom)

Description copied from interface: IPotential0Lrc

Informs the potential of a target atom. Null target atom indicates no target atom.

Specified by:

setTargetAtom in interface IPotential0Lrc

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 atoms)

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 atoms,
                         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

virial

public double virial(IMoleculeList atoms)

Specified by:

virial in interface PotentialMolecularSoft