Package etomica.potential

Class P2CO2EMP

java.lang.Object

etomica.potential.PotentialMolecular

etomica.potential.P2CO2EMP

All Implemented Interfaces:

IPotential, IPotentialMolecular

Direct Known Subclasses:

P2CO2EMP1, P2CO2EMP2, P2CO2TraPPE

public class P2CO2EMP
extends PotentialMolecular

3-point potential for CO2. Includes LJ interactions for each pair of atom types. Molecule is assumed to be rigid. Potential parameters are typically defined by a convenience subclass.

Field Summary

Fields

Modifier and Type	Field	Description
protected Boundary	boundary
protected double	chargeCC
protected double	chargeCO
protected double	chargeOO
protected double	epsilonC
protected double	epsilonCO
protected double	epsilonO
protected double	rCut2
protected Vector	shift
double	sigmaC
double	sigmaC2
double	sigmaCO
double	sigmaCO2
double	sigmaO
double	sigmaO2
protected Vector	work

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
P2CO2EMP(Space space, double sigmaC, double sigmaCO, double sigmaO, double epsilonC, double epsilonCO, double epsilonO, double chargeC)

Method Summary

Modifier and Type	Method	Description
double	energy(IMoleculeList pair)	Returns the interaction energy between the given molecules.
double	getEpsilonC()
double	getEpsilonCO()
double	getEpsilonO()
double	getRange()	Returns the range over which the potential applies.
double	getSigmaC()
double	getSigmaCO()
double	getSigmaO()
void	setBox(Box box)	Informs the potential of the box on which it acts.
void	setRange(double newRange)

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

chargeCC

protected final double chargeCC

chargeCO

protected final double chargeCO

chargeOO

protected final double chargeOO

work

protected final Vector work

shift

protected final Vector shift

sigmaC

public double sigmaC

sigmaC2

public double sigmaC2

sigmaO

public double sigmaO

sigmaO2

public double sigmaO2

sigmaCO

public double sigmaCO

sigmaCO2

public double sigmaCO2

epsilonC

protected double epsilonC

epsilonO

protected double epsilonO

epsilonCO

protected double epsilonCO

boundary

protected Boundary boundary

rCut2

protected double rCut2

Constructor Detail

P2CO2EMP

public P2CO2EMP(Space space,
                double sigmaC,
                double sigmaCO,
                double sigmaO,
                double epsilonC,
                double epsilonCO,
                double epsilonO,
                double chargeC)

Method Detail

setRange

public void setRange(double newRange)

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

getSigmaC

public double getSigmaC()

getSigmaO

public double getSigmaO()

getSigmaCO

public double getSigmaCO()

getEpsilonC

public double getEpsilonC()

getEpsilonO

public double getEpsilonO()

getEpsilonCO

public double getEpsilonCO()