Package etomica.potential

Class P2ReactionFieldDipoleTruncated

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P2ReactionFieldDipoleTruncated

All Implemented Interfaces:

IPotential, IPotentialMolecular, IPotentialMolecularTorque, PotentialMolecularSoft

public class P2ReactionFieldDipoleTruncated
extends PotentialMolecular
implements PotentialMolecularSoft, IPotentialMolecularTorque

Nested Class Summary

Nested Classes

Modifier and Type	Class	Description
static class	P2ReactionFieldDipoleTruncated.P0ReactionField	A 0-body potential that should be added along with this potential.

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected Vector	cavityDipole
protected double	cutoff
protected double	cutoff2
protected double	cutoffRatio
protected DipoleSource	dipoleSource
protected Vector	dr
protected double	epsilon
protected double	fac
protected Vector[][]	gradientAndTorque
protected Vector	iDipole
protected IMoleculePositionDefinition	positionDefinition

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2ReactionFieldDipoleTruncated(Space space, IMoleculePositionDefinition positionDefinition)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList atoms)	Returns the interaction energy between the given molecules.
double	getDielectric()	Returns the dielectric constant of the fluid surrounding the cavity.
DipoleSource	getDipoleSource()	Returns the dipole source used by this object.
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.
Vector[][]	gradientAndTorque(IMoleculeList atoms)
IPotentialMolecular	makeP0()	Returns a 0-body potential that should be added along with this potential.
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setCutoffRatio(double newCutoffRatio)
void	setDielectric(double newDielectric)	Sets the dielectric constant of the fluid surrounding the cavity.
void	setDipoleSource(DipoleSource newDipoleSource)	Sets the dipole source used by this object should use.
void	setRange(double newRange)
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

iDipole

protected final Vector iDipole

cavityDipole

protected final Vector cavityDipole

dr

protected final Vector dr

dipoleSource

protected DipoleSource dipoleSource

boundary

protected Boundary boundary

cutoff2

protected double cutoff2

cutoff

protected double cutoff

epsilon

protected double epsilon

gradientAndTorque

protected final Vector[][] gradientAndTorque

fac

protected double fac

cutoffRatio

protected double cutoffRatio

positionDefinition

protected final IMoleculePositionDefinition positionDefinition

Constructor Detail

P2ReactionFieldDipoleTruncated

public P2ReactionFieldDipoleTruncated(Space space,
                                      IMoleculePositionDefinition positionDefinition)

Method Detail

getDipoleSource

public DipoleSource getDipoleSource()

Returns the dipole source used by this object.

setDipoleSource

public void setDipoleSource(DipoleSource newDipoleSource)

Sets the dipole source used by this object should use.

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

setRange

public void setRange(double newRange)

getDielectric

public double getDielectric()

Returns the dielectric constant of the fluid surrounding the cavity.

setDielectric

public void setDielectric(double newDielectric)

Sets the dielectric constant of the fluid surrounding the cavity.

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

setCutoffRatio

public void setCutoffRatio(double newCutoffRatio)

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

gradientAndTorque

public Vector[][] gradientAndTorque(IMoleculeList atoms)

Specified by:

gradientAndTorque in interface IPotentialMolecularTorque

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

makeP0

public IPotentialMolecular makeP0()

Returns a 0-body potential that should be added along with this potential.