P2LJQ

java.lang.Object
- etomica.potential.Potential
- - etomica.potential.Potential2
  - - etomica.potential.P2LJQ

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft
```
public class P2LJQ
extends Potential2
implements Potential2Soft
```
Lennard Jones molecule with a quadrupole.

Field Summary

Fields
Modifier and Type Field Description

protected double temperature
- Fields inherited from class etomica.potential.Potential
  space

Fields
Modifier and Type	Field	Description
`protected double`	`temperature`

Constructor Summary

Constructors
Constructor Description

P2LJQ(Space space)

P2LJQ(Space space, double sigma, double epsilon, double momentSquared)

Constructors
Constructor	Description
`P2LJQ(Space space)`
`P2LJQ(Space space, double sigma, double epsilon, double momentSquared)`

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`double`	`du(double r2)`	The derivative of the pair energy, times the separation r: r du/dr.
`double`	`energy(IAtomList pair)`	Returns the interaction energy between the given atoms.
`double`	`getEpsilon()`
`double`	`getQuadrupolarMomentSquare()`
`double`	`getRange()`	Returns the range over which the potential applies.
`double`	`getSigma()`
`double`	`getTemperature()`
`Vector[]`	`gradient(IAtomList 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(IAtomList pair, Tensor pressureTensor)`	Returns the same gradient as gradient(AtomSet) and also adds in the contribution of the AtomSet to the pressureTensor.
`double`	`hyperVirial(IAtomList pair)`	Hypervirial of the pair as given by the du(double) and d2u(double) methods
`double`	`integral(double rC)`	Integral used to evaluate correction to truncation of potential.
`void`	`setBox(Box box)`	Informs the potential of the box on which it acts.
`void`	`setEpsilon(double eps)`
`void`	`setHardCoreDiamterSq(double val)`
`void`	`setQuadrupolarMomentSquare(double moment)`
`void`	`setSigma(double s)`
`void`	`setTemperature(double newTemperature)`	Sets the temperature used for Boltzmann-weighting of the orientational average energy used in u(double) and integral(double)
`double`	`u(double r2)`	The pair energy u(r^2) with no truncation applied.
`double`	`virial(IAtomList 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.Potential
nBody

- Field Detail
  - temperature
```
protected double temperature
```
- Constructor Detail
  - P2LJQ
```
public P2LJQ(Space space)
```
  - P2LJQ
```
public P2LJQ(Space space,
             double sigma,
             double epsilon,
             double momentSquared)
```
- Method Detail
  - setHardCoreDiamterSq
```
public void setHardCoreDiamterSq(double val)
```
  - setBox
```
public void setBox(Box box)
```
    Description copied from class: Potential
    
    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 Potential
  - 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 Potential
  - energy
```
public double energy(IAtomList pair)
```
    Description copied from class: Potential
    
    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
    
    Specified by:
    
    energy in class Potential
  - getSigma
```
public double getSigma()
```
  - setSigma
```
public final void setSigma(double s)
```
  - getEpsilon
```
public double getEpsilon()
```
  - setEpsilon
```
public void setEpsilon(double eps)
```
  - setQuadrupolarMomentSquare
```
public void setQuadrupolarMomentSquare(double moment)
```
  - getQuadrupolarMomentSquare
```
public double getQuadrupolarMomentSquare()
```
  - gradient
```
public Vector[] gradient(IAtomList pair,
                         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
  - gradient
```
public Vector[] gradient(IAtomList pair)
```
    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:
  - virial
```
public double virial(IAtomList atoms)
```
    Specified by:
    
    virial in interface PotentialSoft
  - hyperVirial
```
public double hyperVirial(IAtomList pair)
```
    Description copied from interface: Potential2Soft
    
    Hypervirial of the pair as given by the du(double) and d2u(double) methods
    
    Specified by:
    
    hyperVirial in interface Potential2Soft
  - setTemperature
```
public void setTemperature(double newTemperature)
```
    Sets the temperature used for Boltzmann-weighting of the orientational average energy used in u(double) and integral(double)
  - getTemperature
```
public double getTemperature()
```
  - u
```
public double u(double r2)
```
    Description copied from interface: Potential2Spherical
    
    The pair energy u(r^2) with no truncation applied.
    
    Specified by:
    
    u in interface Potential2Spherical
    
    Parameters:
    
    r2 - the square of the distance between the particles.
  - du
```
public double du(double r2)
```
    Description copied from interface: Potential2Soft
    
    The derivative of the pair energy, times the separation r: r du/dr.
    
    Specified by:
    
    du in interface Potential2Soft
  - integral
```
public double integral(double rC)
```
    Description copied from interface: Potential2Soft
    
    Integral used to evaluate correction to truncation of potential.
    
    Specified by:
    
    integral in interface Potential2Soft

Class P2LJQ

Field Summary

Fields inherited from class etomica.potential.Potential

Constructor Summary

Method Summary

Methods inherited from interface etomica.potential.IPotential

Methods inherited from class java.lang.Object

Methods inherited from class etomica.potential.Potential

Field Detail

temperature

Constructor Detail

P2LJQ

P2LJQ

Method Detail

setHardCoreDiamterSq

setBox

getRange

energy

getSigma

setSigma

getEpsilon

setEpsilon

setQuadrupolarMomentSquare

getQuadrupolarMomentSquare

gradient

gradient

virial

hyperVirial

setTemperature

getTemperature

u

du

integral