Package etomica.models.nitrogen

Class P2NitrogenShellModel

java.lang.Object

etomica.potential.PotentialMolecular

etomica.models.nitrogen.P2NitrogenShellModel

All Implemented Interfaces:

IPotential, IPotentialMolecular, PotentialMolecularSoft

public class P2NitrogenShellModel
extends PotentialMolecular
implements PotentialMolecularSoft

CAUTION!!!!!! The potential DOES NOT really describe the ALPHA and GAMMA structure at NON-ZERO temperature condition!! (through observation [SimulationGraphic] and pressure calculation[MeterPressureMolecular]) P2 shell-model potential for Nitrogen. Reference: 1. Fabianski R. et al, Calculations on the stability of low temperature solid nitrogen phases, JCP 112(15) 6745 (2000) 2. Jordan P.C. et al, Towards phase transferable potential functions: Methodology and application to nitrogen, JCP 103(6) 2272 (1995)

Field Summary

Fields

Modifier and Type	Field	Description
protected double	alpha1
protected double	alpha2
protected Boundary	boundary
protected double	chargeC
protected double	chargeCC
protected double	chargeCN
protected double	chargeCP
protected double	chargeN
protected double	chargeNN
protected double	chargeNP
protected double	chargeP
protected double	chargePP
protected double	delta1
protected double	delta2
protected double	epsilon1
protected double	epsilon2
protected Vector[]	gradient
protected double	r2
protected double	rC
protected Vector	shift
protected Vector	work

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2NitrogenShellModel(Space space, double rC)

Method Summary

Modifier and Type	Method	Description
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 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.
void	setBox(Box box)	Informs the potential of the box on which it acts.
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

Field Detail

boundary

protected Boundary boundary

chargeC

protected final double chargeC

chargeN

protected final double chargeN

chargeP

protected final double chargeP

chargeCC

protected final double chargeCC

chargeCN

protected final double chargeCN

chargeCP

protected final double chargeCP

chargeNN

protected final double chargeNN

chargeNP

protected final double chargeNP

chargePP

protected final double chargePP

alpha1

protected final double alpha1

See Also:

Constant Field Values

alpha2

protected final double alpha2

See Also:

Constant Field Values

epsilon1

protected final double epsilon1

See Also:

Constant Field Values

epsilon2

protected final double epsilon2

See Also:

Constant Field Values

delta1

protected final double delta1

See Also:

Constant Field Values

delta2

protected final double delta2

See Also:

Constant Field Values

rC

protected double rC

r2

protected double r2

work

protected final Vector work

shift

protected final Vector shift

gradient

protected final Vector[] gradient

Constructor Detail

P2NitrogenShellModel

public P2NitrogenShellModel(Space space,
                            double rC)

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

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

virial

public double virial(IMoleculeList pair)

Specified by:

virial 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

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

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