PNCO2GCPM

java.lang.Object
- etomica.potential.PotentialMolecular
- - etomica.models.co2.PNCO2GCPM

All Implemented Interfaces:

IPotential, IPotentialMolecular, PotentialPolarizable
```
public class PNCO2GCPM
extends PotentialMolecular
implements PotentialPolarizable
```
GCPM CO2 potential class (GCPCDO). This potential was described in http://dx.doi.org/10.1063/1.3519022 and checked against Persson's fortran implementation

Nested Class Summary

Nested Classes
Modifier and Type Class Description

static class PNCO2GCPM.Component

class PNCO2GCPM.P3GCPMAxilrodTeller

Nested Classes
Modifier and Type	Class	Description
`static class`	`PNCO2GCPM.Component`
`class`	`PNCO2GCPM.P3GCPMAxilrodTeller`

Field Summary

Fields
Modifier and Type	Field	Description
`protected double`	`alphaPar`
`protected double`	`alphaPerp`
`protected Boundary`	`boundary`
`protected double[]`	`chargeAll`
`protected double`	`chargeC`
`protected double`	`chargeO`
`protected PNCO2GCPM.Component`	`component`
`protected double`	`coreFac`
`static boolean`	`debugme`
`protected Vector[]`	`Ep`
`protected double[][]`	`epsilonAll`
`protected double`	`epsilonC`
`protected double`	`epsilonO`
`protected Vector[]`	`Eq`
`protected double`	`gamma`
`protected Vector[]`	`mu`
`protected Vector`	`oldMu`
`protected boolean`	`oops`
`protected MoleculePair`	`pair`
`protected Vector`	`rijVector`
`protected Vector`	`shift`
`protected double[][]`	`sigmaAll`
`protected double`	`sigmaC`
`protected double`	`sigmaO`
`protected double`	`sqrtCOtau`
`protected double`	`sqrtPiCCtau`
`protected double`	`sqrtPiCOtau`
`protected double[][]`	`tauAll`
`protected double`	`tauC`
`protected double`	`tauO`
`protected Tensor`	`Tij`
`protected Tensor`	`Tunit`
`protected double`	`UpolAtkins`
`protected Vector`	`work`

Fields inherited from class etomica.potential.PotentialMolecular
nBody, space

Constructor Summary

Constructors
Constructor Description

PNCO2GCPM(Space space)

PNCO2GCPM(Space space, int nBody)

Constructors
Constructor	Description
`PNCO2GCPM(Space space)`
`PNCO2GCPM(Space space, int nBody)`

Method Summary

All Methods Static Methods Instance Methods Concrete Methods
Modifier and Type	Method	Description
`double`	`energy(IMoleculeList atoms)`	Returns the interaction energy between the given molecules.
`double`	`getLastPolarizationEnergy()`	Returns the polarization energy from the last call to energy(AtomSet).
`double`	`getNonPolarizationEnergy(IMoleculeList molecules)`	This returns the pairwise-additive portion of the GCPM potential for a pair of atoms (dispersion + fixed-charge electrostatics)
`double`	`getPolarizationEnergy(IMoleculeList molecules)`	This returns the polarizable portion of the GCPM potential for any number of atoms.
`double`	`getRange()`	Returns the range over which the potential applies.
`static void`	`main(java.lang.String[] args)`
`static void`	`main2(java.lang.String[] args)`
`PNCO2GCPM.P3GCPMAxilrodTeller`	`makeAxilrodTeller()`
`void`	`setBox(Box box)`	Informs the potential of the box on which it acts.
`void`	`setComponent(PNCO2GCPM.Component comp)`

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
  - oops
```
protected boolean oops
```
  - debugme
```
public static boolean debugme
```
  - pair
```
protected final MoleculePair pair
```
  - boundary
```
protected Boundary boundary
```
  - sigmaC
```
protected final double sigmaC
```
  - sigmaO
```
protected final double sigmaO
```
  - sigmaAll
```
protected final double[][] sigmaAll
```
  - epsilonAll
```
protected final double[][] epsilonAll
```
  - epsilonC
```
protected final double epsilonC
```
  - epsilonO
```
protected final double epsilonO
```
  - gamma
```
protected final double gamma
```
  - chargeO
```
protected final double chargeO
```
  - chargeC
```
protected final double chargeC
```
  - chargeAll
```
protected final double[] chargeAll
```
  - tauC
```
protected final double tauC
```
  - tauO
```
protected final double tauO
```
  - tauAll
```
protected final double[][] tauAll
```
  - coreFac
```
protected final double coreFac
```
  - Eq
```
protected Vector[] Eq
```
  - Ep
```
protected Vector[] Ep
```
  - mu
```
protected Vector[] mu
```
  - oldMu
```
protected Vector oldMu
```
  - rijVector
```
protected final Vector rijVector
```
  - work
```
protected final Vector work
```
  - shift
```
protected final Vector shift
```
  - Tunit
```
protected final Tensor Tunit
```
  - Tij
```
protected final Tensor Tij
```
  - sqrtCOtau
```
protected final double sqrtCOtau
```
  - sqrtPiCOtau
```
protected final double sqrtPiCOtau
```
  - sqrtPiCCtau
```
protected final double sqrtPiCCtau
```
  - alphaPerp
```
protected final double alphaPerp
```
  - alphaPar
```
protected final double alphaPar
```
  - UpolAtkins
```
protected double UpolAtkins
```
  - component
```
protected PNCO2GCPM.Component component
```
- Constructor Detail
  - PNCO2GCPM
```
public PNCO2GCPM(Space space)
```
  - PNCO2GCPM
```
public PNCO2GCPM(Space space,
                 int nBody)
```
- Method Detail
  - setComponent
```
public void setComponent(PNCO2GCPM.Component comp)
```
  - 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
    
    Specified by:
    
    energy in class PotentialMolecular
  - getNonPolarizationEnergy
```
public double getNonPolarizationEnergy(IMoleculeList molecules)
```
    This returns the pairwise-additive portion of the GCPM potential for a pair of atoms (dispersion + fixed-charge electrostatics)
  - getPolarizationEnergy
```
public double getPolarizationEnergy(IMoleculeList molecules)
```
    This returns the polarizable portion of the GCPM potential for any number of atoms.
    
    Specified by:
    
    getPolarizationEnergy in interface PotentialPolarizable
  - getLastPolarizationEnergy
```
public double getLastPolarizationEnergy()
```
    Description copied from interface: PotentialPolarizable
    
    Returns the polarization energy from the last call to energy(AtomSet).
    
    Specified by:
    
    getLastPolarizationEnergy in interface PotentialPolarizable
    
    Returns:
  - getRange
```
public final 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
  - 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
  - makeAxilrodTeller
```
public PNCO2GCPM.P3GCPMAxilrodTeller makeAxilrodTeller()
```
  - main2
```
public static void main2(java.lang.String[] args)
```
  - main
```
public static void main(java.lang.String[] args)
```

Class PNCO2GCPM

Nested Class Summary

Field Summary

Fields inherited from class etomica.potential.PotentialMolecular

Constructor Summary

Method Summary

Methods inherited from class java.lang.Object

Methods inherited from class etomica.potential.PotentialMolecular

Field Detail

oops

debugme

pair

boundary

sigmaC

sigmaO

sigmaAll

epsilonAll

epsilonC

epsilonO

gamma

chargeO

chargeC

chargeAll

tauC

tauO

tauAll

coreFac

Eq

Ep

mu

oldMu

rijVector

work

shift

Tunit

Tij

sqrtCOtau

sqrtPiCOtau

sqrtPiCCtau

alphaPerp

alphaPar

UpolAtkins

component

Constructor Detail

PNCO2GCPM

PNCO2GCPM

Method Detail

setComponent

energy

getNonPolarizationEnergy

getPolarizationEnergy

getLastPolarizationEnergy

getRange

setBox

makeAxilrodTeller

main2

main