P2SoftTruncated

java.lang.Object
- etomica.potential.Potential
- - etomica.potential.Potential2
  - - etomica.potential.P2SoftTruncated

All Implemented Interfaces:

IPotential, IPotentialAtomic, Potential2Soft, Potential2Spherical, PotentialSoft, PotentialTruncated
```
public class P2SoftTruncated
extends Potential2
implements PotentialTruncated, Potential2Soft
```
Wraps a soft-spherical potential to apply a truncation to it. Energy and its derivatives are set to zero at a specified cutoff. (No accounting is made of the infinite force existing at the cutoff point). Lrc potential is based on integration of energy from cutoff to infinity, assuming no pair correlations beyond the cutoff.

Field Summary

Fields
Modifier and Type	Field	Description
`protected Boundary`	`boundary`
`protected Vector`	`dr`
`protected Vector[]`	`gradient`
`protected double`	`r2Cutoff`
`protected double`	`rCutoff`
`protected Potential2Soft`	`wrappedPotential`

Fields inherited from class etomica.potential.Potential
space

Constructor Summary

Constructors
Constructor Description

P2SoftTruncated(Potential2Soft potential, double truncationRadius, Space _space)

Constructors
Constructor	Description
`P2SoftTruncated(Potential2Soft potential, double truncationRadius, Space _space)`

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 atoms)`	Returns the energy of the wrapped potential if the separation is less than the cutoff value
`double`	`getRange()`	Returns the truncation radius.
`double`	`getTruncationRadius()`	Accessor method for the radial cutoff distance.
`Dimension`	`getTruncationRadiusDimension()`	Returns the dimension (length) of the radial cutoff distance.
`Potential2Soft`	`getWrappedPotential()`	Returns the wrapped potential.
`Vector[]`	`gradient(IAtomList atoms)`	Returns the derivative (r du/dr) of the wrapped potential if the separation is less than the cutoff value
`Vector[]`	`gradient(IAtomList atoms, Tensor pressureTensor)`	Returns the derivative (r du/dr) of the wrapped potential if the separation is less than the cutoff value
`double`	`hyperVirial(IAtomList atoms)`	Hypervirial of the pair as given by the du(double) and d2u(double) methods
`double`	`integral(double rC)`	Returns the value of uInt for the wrapped potential.
`Potential0Lrc`	`makeLrcPotential(AtomType[] types)`	Returns the zero-body potential that evaluates the contribution to the energy and its derivatives from pairs that are separated by a distance exceeding the truncation radius.
`void`	`setBox(Box newBox)`	Informs the potential of the box on which it acts.
`void`	`setTruncationRadius(double rCut)`	Mutator method for the radial cutoff distance.
`double`	`u(double r2)`	The pair energy u(r^2) with no truncation applied.
`double`	`virial(IAtomList atoms)`	Returns the 2nd derivative (r^2 d^2u/dr^2) of the wrapped potential if the separation is less than the cutoff value

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
  - dr
```
protected final Vector dr
```
  - wrappedPotential
```
protected final Potential2Soft wrappedPotential
```
  - gradient
```
protected final Vector[] gradient
```
  - rCutoff
```
protected double rCutoff
```
  - r2Cutoff
```
protected double r2Cutoff
```
  - boundary
```
protected Boundary boundary
```
- Constructor Detail
  - P2SoftTruncated
```
public P2SoftTruncated(Potential2Soft potential,
                       double truncationRadius,
                       Space _space)
```
- Method Detail
  - getWrappedPotential
```
public Potential2Soft getWrappedPotential()
```
    Returns the wrapped potential.
  - setBox
```
public void setBox(Box newBox)
```
    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
  - energy
```
public double energy(IAtomList atoms)
```
    Returns the energy of the wrapped potential if the separation is less than the cutoff value
    
    Specified by:
    
    energy in interface IPotentialAtomic
    
    Specified by:
    
    energy in class Potential
  - virial
```
public double virial(IAtomList atoms)
```
    Returns the 2nd derivative (r^2 d^2u/dr^2) of the wrapped potential if the separation is less than the cutoff value
    
    Specified by:
    
    virial in interface PotentialSoft
  - gradient
```
public Vector[] gradient(IAtomList atoms)
```
    Returns the derivative (r du/dr) of the wrapped potential if the separation is less than the cutoff value
    
    Specified by:
    
    gradient in interface PotentialSoft
    
    Returns:
  - gradient
```
public Vector[] gradient(IAtomList atoms,
                         Tensor pressureTensor)
```
    Returns the derivative (r du/dr) of the wrapped potential if the separation is less than the cutoff value
    
    Specified by:
    
    gradient in interface PotentialSoft
  - hyperVirial
```
public double hyperVirial(IAtomList atoms)
```
    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)
```
    Returns the value of uInt for the wrapped 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
  - getTruncationRadius
```
public double getTruncationRadius()
```
    Accessor method for the radial cutoff distance.
  - setTruncationRadius
```
public void setTruncationRadius(double rCut)
```
    Mutator method for the radial cutoff distance.
  - getRange
```
public double getRange()
```
    Returns the truncation radius.
    
    Specified by:
    
    getRange in interface IPotential
    
    Specified by:
    
    getRange in class Potential
  - getTruncationRadiusDimension
```
public Dimension getTruncationRadiusDimension()
```
    Returns the dimension (length) of the radial cutoff distance.
  - makeLrcPotential
```
public Potential0Lrc makeLrcPotential(AtomType[] types)
```
    Returns the zero-body potential that evaluates the contribution to the energy and its derivatives from pairs that are separated by a distance exceeding the truncation radius.
    
    Specified by:
    
    makeLrcPotential in interface PotentialTruncated

Class P2SoftTruncated

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

dr

wrappedPotential

gradient

rCutoff

r2Cutoff

boundary

Constructor Detail

P2SoftTruncated

Method Detail

getWrappedPotential

setBox

energy

virial

gradient

gradient

hyperVirial

integral

u

du

getTruncationRadius

setTruncationRadius

getRange

getTruncationRadiusDimension

makeLrcPotential