P2NitrogenHellmann

java.lang.Object
- etomica.potential.P2NitrogenHellmann

All Implemented Interfaces:: IPotential, IPotentialAtomic, IPotentialTorque, PotentialSoft

public class P2NitrogenHellmann
extends java.lang.Object
implements IPotentialAtomic, IPotentialTorque

Nested Class Summary

Nested Classes
Modifier and Type Class Description

class P2NitrogenHellmann.P2N2QFH

Nested Classes
Modifier and Type	Class	Description
`class`	`P2NitrogenHellmann.P2N2QFH`

Field Summary

Fields
Modifier and Type	Field	Description
`protected double[][]`	`A`
`protected static double[]`	`AA`
`protected static double[]`	`AB`
`protected double[][]`	`alpha`
`protected static double[]`	`alphaA`
`protected static double[]`	`alphaB`
`protected double[][]`	`b`
`protected static double[]`	`bA`
`protected static double[]`	`bB`
`static double`	`blN2`
`protected Boundary`	`boundary`
`protected double[][]`	`c6`
`protected static double[]`	`c6A`
`protected static double[]`	`c6B`
`protected static double`	`dHSCore`
`protected Vector[][]`	`gradientAndTorque`
`protected static double`	`massN2`
`protected static double`	`moment`
`boolean`	`parametersB`
`protected double[]`	`pos`
`protected double[]`	`q`
`protected static double[]`	`qA`
`protected static double[]`	`qB`
`protected static int[]`	`siteID`
`protected static double[]`	`sitePosA`
`protected static double[]`	`sitePosB`
`protected Space`	`space`

Constructor Summary

Constructors
Constructor Description

P2NitrogenHellmann(Space space)

Constructors
Constructor	Description
`P2NitrogenHellmann(Space space)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`double`	`energy(IAtomList atoms)`	Returns the interaction energy between the given atoms.
`protected double`	`f6(double bR)`
`protected void`	`fillData()`
`double`	`getRange()`	Returns the range over which the potential applies.
`Vector[]`	`gradient(IAtomList 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(IAtomList atoms, Tensor pressureTensor)`	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
`Vector[][]`	`gradientAndTorque(IAtomList atoms)`
`static void`	`main(java.lang.String[] args)`
`P2NitrogenHellmann.P2N2QFH`	`makeQFH(double temperature)`
`int`	`nBody()`	The number of atoms on which the potential depends.
`static void`	`rotateBy(double cdt, double sdt, Vector axis, Vector direction)`
`void`	`setBox(Box box)`	Informs the potential of the box on which it acts so that it can properly consider the boundaries.
`double`	`virial(IAtomList atoms)`
`double`	`vN2Angles(double R12, double th1, double th2, double phi)`

Methods inherited from class java.lang.Object
clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

- Field Detail
  - boundary
```
protected Boundary boundary
```
  - A
```
protected final double[][] A
```
  - alpha
```
protected final double[][] alpha
```
  - b
```
protected final double[][] b
```
  - c6
```
protected final double[][] c6
```
  - siteID
```
protected static final int[] siteID
```
  - q
```
protected double[] q
```
  - pos
```
protected double[] pos
```
  - parametersB
```
public boolean parametersB
```
  - AA
```
protected static final double[] AA
```
  - alphaA
```
protected static final double[] alphaA
```
  - bA
```
protected static final double[] bA
```
  - qA
```
protected static final double[] qA
```
  - c6A
```
protected static final double[] c6A
```
  - sitePosA
```
protected static final double[] sitePosA
```
  - AB
```
protected static final double[] AB
```
  - alphaB
```
protected static final double[] alphaB
```
  - bB
```
protected static final double[] bB
```
  - qB
```
protected static final double[] qB
```
  - c6B
```
protected static final double[] c6B
```
  - sitePosB
```
protected static final double[] sitePosB
```
  - dHSCore
```
protected static final double dHSCore
```
    See Also:
    
    Constant Field Values
  - space
```
protected final Space space
```
  - massN2
```
protected static final double massN2
```
  - blN2
```
public static final double blN2
```
    See Also:
    
    Constant Field Values
  - moment
```
protected static final double moment
```
  - gradientAndTorque
```
protected final Vector[][] gradientAndTorque
```
- Constructor Detail
  - P2NitrogenHellmann
```
public P2NitrogenHellmann(Space space)
```
- Method Detail
  - main
```
public static void main(java.lang.String[] args)
```
  - vN2Angles
```
public double vN2Angles(double R12,
                        double th1,
                        double th2,
                        double phi)
```
  - f6
```
protected double f6(double bR)
```
  - fillData
```
protected void fillData()
```
  - rotateBy
```
public static void rotateBy(double cdt,
                            double sdt,
                            Vector axis,
                            Vector direction)
```
  - 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
  - setBox
```
public void setBox(Box box)
```
    Description copied from interface: IPotential
    
    Informs the potential of the box on which it acts so that it can properly consider the boundaries.
    
    Specified by:
    
    setBox in interface IPotential
  - nBody
```
public int nBody()
```
    Description copied from interface: IPotential
    
    The number of atoms on which the potential depends.
    
    Specified by:
    
    nBody in interface IPotential
  - energy
```
public double energy(IAtomList atoms)
```
    Description copied from interface: IPotentialAtomic
    
    Returns the interaction energy between the given atoms. There might be 0, 1, 2 or more atoms in the AtomSet.
    
    Specified by:
    
    energy in interface IPotentialAtomic
  - makeQFH
```
public P2NitrogenHellmann.P2N2QFH makeQFH(double temperature)
```
  - gradientAndTorque
```
public Vector[][] gradientAndTorque(IAtomList atoms)
```
    Specified by:
    
    gradientAndTorque in interface IPotentialTorque
  - virial
```
public double virial(IAtomList atoms)
```
    Specified by:
    
    virial in interface PotentialSoft
  - gradient
```
public Vector[] gradient(IAtomList atoms)
```
    Description copied from interface: PotentialSoft
    
    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 atoms in the AtomSet.
    
    Specified by:
    
    gradient in interface PotentialSoft
    
    Returns:
  - gradient
```
public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)
```
    Description copied from interface: PotentialSoft
    
    Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet 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 PotentialSoft

Class P2NitrogenHellmann

Nested Class Summary

Field Summary

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Field Detail

boundary

A

alpha

b

c6

siteID

q

pos

parametersB

AA

alphaA

bA

qA

c6A

sitePosA

AB

alphaB

bB

qB

c6B

sitePosB

dHSCore

space

massN2

blN2

moment

gradientAndTorque

Constructor Detail

P2NitrogenHellmann

Method Detail

main

vN2Angles

f6

fillData

rotateBy

getRange

setBox

nBody

energy

makeQFH

gradientAndTorque

virial

gradient

gradient