Package etomica.models.water

Class P2Water3P

java.lang.Object

etomica.potential.PotentialMolecular

etomica.models.water.P2Water3P

All Implemented Interfaces:

IPotential, IPotentialMolecular

Direct Known Subclasses:

P2Water3PSoft, P2WaterSPC, P2WaterSPCE

public class P2Water3P
extends PotentialMolecular

3-point potential for water. Potential parameters are typically defined by a convenience subclass.

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected double	chargeH
protected double	chargeHH
protected double	chargeO
protected double	chargeOH
protected double	chargeOO
protected double	epsilon
protected double	epsilon4
protected Vector	shift
double	sigma
double	sigma2
protected Vector	work

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2Water3P(Space space, double sigma, double epsilon, double chargeO, double chargeH)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList pair)	Returns the interaction energy between the given molecules.
double	getEpsilon()
double	getRange()	Returns the range over which the potential applies.
double	getSigma()
void	setBox(Box box)	Informs the potential of the box on which it acts.

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

sigma

public double sigma

sigma2

public double sigma2

epsilon

protected double epsilon

epsilon4

protected double epsilon4

boundary

protected Boundary boundary

chargeH

protected final double chargeH

chargeO

protected final double chargeO

chargeOO

protected final double chargeOO

chargeOH

protected final double chargeOH

chargeHH

protected final double chargeHH

work

protected final Vector work

shift

protected final Vector shift

Constructor Detail

P2Water3P

public P2Water3P(Space space,
                 double sigma,
                 double epsilon,
                 double chargeO,
                 double chargeH)

Method Detail

setBox

public void setBox(Box box)

Description copied from class: PotentialMolecular

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 PotentialMolecular

energy

public double energy(IMoleculeList pair)

Description copied from class: PotentialMolecular

Returns the interaction energy between the given molecules. There might be 0, 1, 2 or more atoms in the IMoleculeList.

Specified by:

energy in interface IPotentialMolecular

Specified by:

energy in class PotentialMolecular

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 PotentialMolecular

getSigma

public double getSigma()

getEpsilon

public double getEpsilon()