Package etomica.models.water

Class PNWaterGCPMThreeSite

java.lang.Object

etomica.potential.PotentialMolecular

etomica.models.water.PNWaterGCPM

etomica.models.water.PNWaterGCPMThreeSite

All Implemented Interfaces:

IPotential, IPotentialMolecular, PotentialPolarizable

public class PNWaterGCPMThreeSite
extends PNWaterGCPM

GCPM Water potential with three association site for Wertheim approach.

Nested Class Summary

Nested classes/interfaces inherited from class etomica.models.water.PNWaterGCPM

PNWaterGCPM.Component, PNWaterGCPM.PNWaterGCPMCached

Field Summary

Fields

Modifier and Type	Field	Description
static int	BONDAC
static int	BONDBC
static int	BONDCA
static int	BONDCB
protected boolean	bondingAngleRestriction
protected boolean	isAssociation

Fields inherited from class etomica.models.water.PNWaterGCPM

A, alphaPol, berr, boundary, chargeH, chargeM, component, comWi, comWj, core, epsilon, Eq, gamma, massH, massO, pair, pairPolarization, rijVector, shift, sigma, sigmaH, sigmaM, sqrtHMsigmas, sqrtPiHMsigmas, sqrtPiMMsigmas, Tij, totalMass, Tunit, work

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
PNWaterGCPMThreeSite(Space space, double minE, boolean isAssociation)
PNWaterGCPMThreeSite(Space space, double minE, boolean isAssociation, boolean bondingAngleRestriction)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList atoms)	Returns the interaction energy between the given molecules.
double	getTheta()
void	setBondType(int a)
void	setTheta(double t)	Accessor method for angle (in radians) describing width of cone.

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.PNWaterGCPM

erfc, getLastPolarizationEnergy, getNonPolarizationEnergy, getPolarizationEnergy, getRange, makeCachedPairPolarization, setBox, setComponent

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

BONDAC

public static final int BONDAC

See Also:

Constant Field Values

BONDBC

public static final int BONDBC

See Also:

Constant Field Values

BONDCA

public static final int BONDCA

See Also:

Constant Field Values

BONDCB

public static final int BONDCB

See Also:

Constant Field Values

isAssociation

protected boolean isAssociation

bondingAngleRestriction

protected boolean bondingAngleRestriction

Constructor Detail

PNWaterGCPMThreeSite

public PNWaterGCPMThreeSite(Space space,
                            double minE,
                            boolean isAssociation,
                            boolean bondingAngleRestriction)

PNWaterGCPMThreeSite

public PNWaterGCPMThreeSite(Space space,
                            double minE,
                            boolean isAssociation)

Method Detail

energy

public double energy(IMoleculeList atoms)

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

Overrides:

energy in class PNWaterGCPM

getTheta

public double getTheta()

setTheta

public void setTheta(double t)

Accessor method for angle (in radians) describing width of cone.

setBondType

public void setBondType(int a)