Package etomica.models.co2

Class PNGCPMX

java.lang.Object

etomica.potential.PotentialMolecular

etomica.models.co2.PNGCPM

etomica.models.co2.PNGCPMX

All Implemented Interfaces:

IPotential, IPotentialMolecular, PotentialPolarizable

public class PNGCPMX
extends PNGCPM

GCPM potential that allows combining parameters to be adjusted. All combining rules are adjusted the same way (not what you want for a ternary mixture).

Nested Class Summary

Nested classes/interfaces inherited from class etomica.models.co2.PNGCPM

PNGCPM.Component, PNGCPM.GCPMAgent, PNGCPM.P3GCPMAxilrodTeller, PNGCPM.PNGCPMCached

Field Summary

Fields

Modifier and Type	Field	Description
protected double	kEpsilon
protected double	kGamma
protected double	kSigma

Fields inherited from class etomica.models.co2.PNGCPM

boundary, component, coreFac, debugme, Ep, Eq, mu, nAtomTypes, oldMu, oops, pair, pairAgents, pairPolarization, rijVector, shift, typeManager, work

Fields inherited from class etomica.potential.PotentialMolecular

nBody, space

Constructor Summary

Constructors

Constructor	Description
PNGCPMX(Space space, java.util.Map<AtomType,PNGCPM.GCPMAgent> typeManager, int nAtomTypes, double kSigma, double kEpsilon, double kGamma)
PNGCPMX(Space space, java.util.Map<AtomType,PNGCPM.GCPMAgent> typeManager, int nAtomTypes, double kSigma, double kEpsilon, double kGamma, int nBody)

Method Summary

Modifier and Type	Method	Description
PNGCPM.GCPMAgent	getPairAgent(AtomType type1, AtomType type2)

Methods inherited from class java.lang.Object

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

Methods inherited from class etomica.models.co2.PNGCPM

energy, getLastPolarizationEnergy, getNonPolarizationEnergy, getPolarizationEnergy, getRange, main, main2, mainCO2, makeAxilrodTeller, makeCachedPairPolarization, setBox, setComponent

Methods inherited from class etomica.potential.PotentialMolecular

nBody

Field Detail

kSigma

protected final double kSigma

kEpsilon

protected final double kEpsilon

kGamma

protected final double kGamma

Constructor Detail

PNGCPMX

public PNGCPMX(Space space,
               java.util.Map<AtomType,PNGCPM.GCPMAgent> typeManager,
               int nAtomTypes,
               double kSigma,
               double kEpsilon,
               double kGamma)

PNGCPMX

public PNGCPMX(Space space,
               java.util.Map<AtomType,PNGCPM.GCPMAgent> typeManager,
               int nAtomTypes,
               double kSigma,
               double kEpsilon,
               double kGamma,
               int nBody)

Method Detail

getPairAgent

public PNGCPM.GCPMAgent getPairAgent(AtomType type1,
                                     AtomType type2)

Overrides:

getPairAgent in class PNGCPM