Package etomica.models.water

Class P2Water3PSoft

java.lang.Object

etomica.potential.PotentialMolecular

etomica.models.water.P2Water3P

etomica.models.water.P2Water3PSoft

All Implemented Interfaces:

IPotential, IPotentialMolecular, IPotentialMolecularTorque, PotentialMolecularSoft

Direct Known Subclasses:

P2WaterSPCSoft

public class P2Water3PSoft
extends P2Water3P
implements IPotentialMolecularTorque

3-point potential for water that can calculate gradient and torque (for the center of mass of the water molecule).

Field Summary

Fields

Modifier and Type	Field	Description
protected double	epsilon48
protected Vector	fWork
protected Vector[]	gradient
protected Vector[][]	gradientAndTorque
protected Vector[]	torque

Fields inherited from class etomica.models.water.P2Water3P

boundary, chargeH, chargeHH, chargeO, chargeOH, chargeOO, epsilon, epsilon4, shift, sigma, sigma2, work

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2Water3PSoft(Space space, double sigma, double epsilon, double chargeO, double chargeH)

Method Summary

Modifier and Type	Method	Description
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)
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.P2Water3P

energy, setBox

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

gradient

protected final Vector[] gradient

torque

protected final Vector[] torque

gradientAndTorque

protected final Vector[][] gradientAndTorque

epsilon48

protected double epsilon48

fWork

protected final Vector fWork

Constructor Detail

P2Water3PSoft

public P2Water3PSoft(Space space,
                     double sigma,
                     double epsilon,
                     double chargeO,
                     double chargeH)

Method Detail

gradientAndTorque

public Vector[][] gradientAndTorque(IMoleculeList pair)

Specified by:

gradientAndTorque in interface IPotentialMolecularTorque

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 P2Water3P

getSigma

public double getSigma()

Overrides:

getSigma in class P2Water3P

getEpsilon

public double getEpsilon()

Overrides:

getEpsilon in class P2Water3P