P2HardAssociationConeOneSite

java.lang.Object
- etomica.potential.Potential
- - etomica.potential.Potential2
  - - etomica.potential.P2HardAssociationConeOneSite

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft
```
public class P2HardAssociationConeOneSite
extends Potential2
implements Potential2Soft
```
Lennard-Jones potential with a square-well cone of attraction.

Field Summary

Fields
Modifier and Type Field Description

static boolean FLAG
- Fields inherited from class etomica.potential.Potential
  space

Fields
Modifier and Type	Field	Description
`static boolean`	`FLAG`

Constructor Summary

Constructors
Constructor	Description
`P2HardAssociationConeOneSite(Space space)`
`P2HardAssociationConeOneSite(Space space, double sigma, double epsilon, double cutoffFactorLJ, double wellConstant)`

Method Summary

All Methods Static 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 atoms)`	Returns the pair potential energy.
`double`	`getCutoffFactorLJ()`	Accessor method for Lennard-Jones cutoff distance; divided by sigma
`static Dimension`	`getCutoffFactorLJDimension()`
`double`	`getEpsilon()`	Accessor method for Lennard-Jones energy parameter
`static Dimension`	`getEpsilonDimension()`
`double`	`getRange()`	Returns infinity.
`double`	`getSigma()`	Accessor method for Lennard-Jones size parameter
`static Dimension`	`getSigmaDimension()`
`double`	`getTheta()`	Accessor method for angle describing width of cone.
`Dimension`	`getThetaDimension()`
`double`	`getWellCutoffFactor()`	Accessor method for attractive-well diameter divided by sigma
`static Dimension`	`getWellCutoffFactorDimension()`
`double`	`getWellEpsilon()`	Accessor method for attractive-well depth parameter.
`static Dimension`	`getWellEpsilonDimension()`
`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.
`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`	`setCutoffFactorLJ(double rc)`	Accessor method for Lennard-Jones cutoff distance; divided by sigma
`void`	`setEpsilon(double eps)`	Accessor method for depth of well
`void`	`setSigma(double s)`	Accessor method for Lennard-Jones size parameter
`void`	`setTheta(double t)`	Accessor method for angle (in radians) describing width of cone.
`void`	`setWellCutoffFactor(double wcut)`	Accessor method for attractive-well diameter divided by sigma;
`void`	`setWellEpsilon(double weps)`	Accessor method for attractive-well depth parameter.
`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
  - FLAG
```
public static boolean FLAG
```
- Constructor Detail
  - P2HardAssociationConeOneSite
```
public P2HardAssociationConeOneSite(Space space)
```
  - P2HardAssociationConeOneSite
```
public P2HardAssociationConeOneSite(Space space,
                                    double sigma,
                                    double epsilon,
                                    double cutoffFactorLJ,
                                    double wellConstant)
```
- Method Detail
  - getRange
```
public double getRange()
```
    Returns infinity.
    
    Specified by:
    
    getRange in interface IPotential
    
    Specified by:
    
    getRange in class Potential
  - energy
```
public double energy(IAtomList atoms)
```
    Returns the pair potential energy.
    
    Specified by:
    
    energy in interface IPotentialAtomic
    
    Specified by:
    
    energy in class Potential
  - getSigma
```
public double getSigma()
```
    Accessor method for Lennard-Jones size parameter
  - setSigma
```
public void setSigma(double s)
```
    Accessor method for Lennard-Jones size parameter
  - getSigmaDimension
```
public static final Dimension getSigmaDimension()
```
  - getCutoffFactorLJ
```
public double getCutoffFactorLJ()
```
    Accessor method for Lennard-Jones cutoff distance; divided by sigma
    
    Returns:
    
    cutoff distance, divided by size parameter (sigma)
  - setCutoffFactorLJ
```
public void setCutoffFactorLJ(double rc)
```
    Accessor method for Lennard-Jones cutoff distance; divided by sigma
    
    Parameters:
    
    rc - cutoff distance, divided by size parameter (sigma)
  - getCutoffFactorLJDimension
```
public static final Dimension getCutoffFactorLJDimension()
```
  - getWellCutoffFactor
```
public double getWellCutoffFactor()
```
    Accessor method for attractive-well diameter divided by sigma
  - setWellCutoffFactor
```
public void setWellCutoffFactor(double wcut)
```
    Accessor method for attractive-well diameter divided by sigma;
  - getWellCutoffFactorDimension
```
public static final Dimension getWellCutoffFactorDimension()
```
  - getEpsilon
```
public double getEpsilon()
```
    Accessor method for Lennard-Jones energy parameter
  - setEpsilon
```
public void setEpsilon(double eps)
```
    Accessor method for depth of well
  - getEpsilonDimension
```
public static final Dimension getEpsilonDimension()
```
  - getWellEpsilon
```
public double getWellEpsilon()
```
    Accessor method for attractive-well depth parameter.
  - setWellEpsilon
```
public void setWellEpsilon(double weps)
```
    Accessor method for attractive-well depth parameter.
  - getWellEpsilonDimension
```
public static final Dimension getWellEpsilonDimension()
```
  - getTheta
```
public double getTheta()
```
    Accessor method for angle describing width of cone.
  - setTheta
```
public void setTheta(double t)
```
    Accessor method for angle (in radians) describing width of cone.
  - getThetaDimension
```
public Dimension getThetaDimension()
```
  - 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
  - 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
  - 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
  - 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
  - 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
  - virial
```
public double virial(IAtomList atoms)
```
    Specified by:
    
    virial in interface PotentialSoft

Class P2HardAssociationConeOneSite

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

FLAG

Constructor Detail

P2HardAssociationConeOneSite

P2HardAssociationConeOneSite

Method Detail

getRange

energy

getSigma

setSigma

getSigmaDimension

getCutoffFactorLJ

setCutoffFactorLJ

getCutoffFactorLJDimension

getWellCutoffFactor

setWellCutoffFactor

getWellCutoffFactorDimension

getEpsilon

setEpsilon

getEpsilonDimension

getWellEpsilon

setWellEpsilon

getWellEpsilonDimension

getTheta

setTheta

getThetaDimension

setBox

hyperVirial

integral

u

du

gradient

gradient

virial