P2Water4PSoft

java.lang.Object
- etomica.potential.PotentialMolecular
- - etomica.models.water.P2Water4P
  - - etomica.models.water.P2Water4PSoft

All Implemented Interfaces:

IPotential, IPotentialMolecular, IPotentialMolecularSecondDerivative, IPotentialMolecularTorque, PotentialMolecularSoft

Direct Known Subclasses:

P2WaterTIP4PSoft
```
public class P2Water4PSoft
extends P2Water4P
implements IPotentialMolecularSecondDerivative
```
3-point potential for water that can calculate gradient and torque (for the center of mass of the water molecule).

Nested Class Summary

Nested Classes
Modifier and Type Class Description

static interface P2Water4PSoft.AtomicTensorAtomicPair

Nested Classes
Modifier and Type	Class	Description
`static interface`	`P2Water4PSoft.AtomicTensorAtomicPair`

Field Summary

Fields
Modifier and Type	Field	Description
`protected Vector[][]`	`a`
`protected Vector`	`centerMass`
`protected Vector`	`dr`
`protected Vector`	`dr0`
`protected Vector`	`dr1`
`protected double`	`epsilon48`
`protected Vector`	`fWork`
`protected Vector[]`	`gradient`
`protected Vector[][]`	`gradientAndTorque`
`protected RotationTensor3D`	`rotationTensor3D`
`protected Tensor[]`	`secondDerivative`
`protected Vector[]`	`tau`
`protected Tensor`	`tmpDrr`
`protected Tensor[]`	`tmpSecondD`
`protected Tensor[]`	`tmpTensor`
`protected Vector[]`	`torque`

Fields inherited from class etomica.models.water.P2Water4P
boundary, chargeH, chargeHH, chargeM, chargeMH, chargeMM, com1, com2, epsilon, epsilon4, positionDefinition, rCut, shift, sigma, sigma2, work

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

Constructor Summary

Constructors
Constructor	Description
`P2Water4PSoft(Space space, double sigma, double epsilon, double chargeH, double rCut, IMoleculePositionDefinition positionDefinition)`

Method Summary

All Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`protected Tensor[]`	`atomicToMolecularD(IMolecule mol0, IMolecule mol1)`
`protected void`	`doRotation(int axis, IMolecule mol, double pOrm, double prec)`
`protected void`	`doTransform(IMolecule molecule)`
`double`	`getChargeH()`
`double`	`getChargeM()`
`double`	`getEpsilon()`
`double`	`getRange()`	Returns the range over which the potential applies.
`double`	`getSigma()`
`Vector[]`	`gradient(IMoleculeList 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(IMoleculeList atoms, Tensor pressureTensor)`	Returns the same gradient as gradient(IMoleculeList) and also adds in the contribution of the molecules to the pressureTensor.
`Vector[][]`	`gradientAndTorque(IMoleculeList pair)`
`Vector`	`pairForce(IAtom atom0, IAtom atom1)`
`Tensor[]`	`secondDerivative(IMoleculeList pair)`
`double`	`virial(IMoleculeList atoms)`

Methods inherited from interface etomica.potential.IPotential
nBody, setBox

Methods inherited from interface etomica.potential.IPotentialMolecular
energy

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

Methods inherited from class etomica.models.water.P2Water4P
energy, setBox

Methods inherited from class etomica.potential.PotentialMolecular
nBody

Field Detail

gradient
```
protected final Vector[] gradient
```

torque
```
protected final Vector[] torque
```

tau
```
protected final Vector[] tau
```

gradientAndTorque

protected final Vector[][] gradientAndTorque

secondDerivative

protected final Tensor[] secondDerivative

tmpSecondD
```
protected final Tensor[] tmpSecondD
```

epsilon48
```
protected double epsilon48
```

fWork
```
protected final Vector fWork
```

dr
```
protected final Vector dr
```

dr0
```
protected final Vector dr0
```

dr1
```
protected final Vector dr1
```

tmpDrr
```
protected final Tensor tmpDrr
```

tmpTensor
```
protected final Tensor[] tmpTensor
```

rotationTensor3D

protected transient RotationTensor3D rotationTensor3D

centerMass
```
protected Vector centerMass
```

a
```
protected final Vector[][] a
```

Constructor Detail

P2Water4PSoft

public P2Water4PSoft(Space space,
                     double sigma,
                     double epsilon,
                     double chargeH,
                     double rCut,
                     IMoleculePositionDefinition positionDefinition)

Method Detail
- gradientAndTorque
```
public Vector[][] gradientAndTorque(IMoleculeList pair)
```
  Specified by:
  
  gradientAndTorque in interface IPotentialMolecularTorque
- secondDerivative
```
public Tensor[] secondDerivative(IMoleculeList pair)
```
  Specified by:
  
  secondDerivative in interface IPotentialMolecularSecondDerivative
- atomicToMolecularD
```
protected Tensor[] atomicToMolecularD(IMolecule mol0,
                                      IMolecule mol1)
```
- pairForce
```
public Vector pairForce(IAtom atom0,
                        IAtom atom1)
```
- gradient
```
public Vector[] gradient(IMoleculeList atoms)
```
  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
- virial
```
public double virial(IMoleculeList atoms)
```
  Specified by:
  
  virial 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
  
  Overrides:
  
  getRange in class P2Water4P
- getSigma
```
public double getSigma()
```
  Overrides:
  
  getSigma in class P2Water4P
- getEpsilon
```
public double getEpsilon()
```
  Overrides:
  
  getEpsilon in class P2Water4P
- getChargeM
```
public double getChargeM()
```
- getChargeH
```
public double getChargeH()
```
- doTransform
```
protected void doTransform(IMolecule molecule)
```
- doRotation
```
protected void doRotation(int axis,
                          IMolecule mol,
                          double pOrm,
                          double prec)
```

Class P2Water4PSoft

Nested Class Summary

Field Summary

Fields inherited from class etomica.models.water.P2Water4P

Fields inherited from class etomica.potential.PotentialMolecular

Constructor Summary

Method Summary

Methods inherited from interface etomica.potential.IPotential

Methods inherited from interface etomica.potential.IPotentialMolecular

Methods inherited from class java.lang.Object

Methods inherited from class etomica.models.water.P2Water4P

Methods inherited from class etomica.potential.PotentialMolecular

Field Detail

gradient

torque

tau

gradientAndTorque

secondDerivative

tmpSecondD

epsilon48

fWork

dr

dr0

dr1

tmpDrr

tmpTensor

rotationTensor3D

centerMass

a

Constructor Detail

P2Water4PSoft

Method Detail

gradientAndTorque

secondDerivative

atomicToMolecularD

pairForce

gradient

gradient

virial

getRange

getSigma

getEpsilon

getChargeM

getChargeH

doTransform

doRotation