P2NitrogenAB

java.lang.Object
- etomica.potential.PotentialMolecular
- - etomica.models.nitrogen.P2NitrogenAB

All Implemented Interfaces:

IPotential, IPotentialMolecular, PotentialMolecularSoft
```
public class P2NitrogenAB
extends PotentialMolecular
implements PotentialMolecularSoft
```
P2 6-point potential for Nitrogen. Reference paper: Etters RD. et al, Phys. Rev B 33(12) 1986

Field Summary

Fields
Modifier and Type	Field	Description
`protected double`	`A1`
`protected double`	`A2`
`protected double`	`alpha1`
`protected double`	`alpha2`
`protected double`	`B1`
`protected Boundary`	`boundary`
`protected double[]`	`C`
`protected double`	`chargeP1`
`protected double`	`chargeP1P1`
`protected double`	`chargeP1P2`
`protected double`	`chargeP2`
`protected double`	`chargeP2P2`
`protected Vector`	`com1`
`protected Vector`	`com2`
`protected Vector[]`	`gradient`
`protected double`	`R0`
`protected double`	`R1`
`double`	`r2`
`double`	`rC`
`protected Vector`	`shift`
`protected Vector`	`work`

Fields inherited from class etomica.potential.PotentialMolecular
nBody, space

Constructor Summary

Constructors
Constructor Description

P2NitrogenAB(Space space, double rC)

Constructors
Constructor	Description
`P2NitrogenAB(Space space, double rC)`

Method Summary

All Methods Instance Methods Concrete Methods
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 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 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
  - gradient
```
protected Vector[] gradient
```
  - boundary
```
protected Boundary boundary
```
  - chargeP1
```
protected final double chargeP1
```
  - chargeP2
```
protected final double chargeP2
```
  - chargeP1P1
```
protected final double chargeP1P1
```
  - chargeP1P2
```
protected final double chargeP1P2
```
  - chargeP2P2
```
protected final double chargeP2P2
```
  - A1
```
protected final double A1
```
  - alpha1
```
protected final double alpha1
```
    See Also:
    
    Constant Field Values
  - B1
```
protected final double B1
```
  - A2
```
protected final double A2
```
  - alpha2
```
protected final double alpha2
```
    See Also:
    
    Constant Field Values
  - R0
```
protected final double R0
```
    See Also:
    
    Constant Field Values
  - R1
```
protected final double R1
```
    See Also:
    
    Constant Field Values
  - C
```
protected double[] C
```
  - work
```
protected final Vector work
```
  - shift
```
protected final Vector shift
```
  - com1
```
protected final Vector com1
```
  - com2
```
protected final Vector com2
```
  - rC
```
public double rC
```
  - r2
```
public double r2
```
- Constructor Detail
  - P2NitrogenAB
```
public P2NitrogenAB(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 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
  - 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

Class P2NitrogenAB

Field Summary

Fields inherited from class etomica.potential.PotentialMolecular

Constructor Summary

Method Summary

Methods inherited from interface etomica.potential.IPotential

Methods inherited from class java.lang.Object

Methods inherited from class etomica.potential.PotentialMolecular

Field Detail

gradient

boundary

chargeP1

chargeP2

chargeP1P1

chargeP1P2

chargeP2P2

A1

alpha1

B1

A2

alpha2

R0

R1

C

work

shift

com1

com2

rC

r2

Constructor Detail

P2NitrogenAB

Method Detail

setBox

energy

virial

gradient

gradient

getRange