Public Member Functions | Static Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
pairPotential Class Referenceabstract
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Public Member Functions

 TypeName ("pairPotential")
 
 declareRunTimeSelectionTable (autoPtr, pairPotential, dictionary,(const word &name, const dictionary &pairPotentialProperties),(name, pairPotentialProperties))
 
 pairPotential (const word &name, const dictionary &pairPotentialProperties)
 
virtual ~pairPotential ()=default
 
void setLookupTables ()
 
scalar rMin () const
 
scalar dr () const
 
scalar rCut () const
 
scalar rCutSqr () const
 
scalar energy (const scalar r) const
 
scalar force (const scalar r) const
 
List< Pair< scalar > > energyTable () const
 
List< Pair< scalar > > forceTable () const
 
bool writeTables () const
 
virtual scalar unscaledEnergy (const scalar r) const =0
 
scalar scaledEnergy (const scalar r) const
 
scalar energyDerivative (const scalar r, const bool scaledEnergyDerivative=true) const
 
const dictionary & pairPotentialProperties () const
 
bool writeEnergyAndForceTables (Ostream &os) const
 
virtual bool read (const dictionary &pairPotentialProperties)=0
 

Static Public Member Functions

static autoPtr< pairPotential > New (const word &name, const dictionary &pairPotentialProperties)
 

Protected Member Functions

void scaleEnergy (scalar &e, const scalar r) const
 
 pairPotential (const pairPotential &)=delete
 
void operator= (const pairPotential &)=delete
 

Protected Attributes

word name_
 
dictionary pairPotentialProperties_
 
scalar rCut_
 
scalar rCutSqr_
 
scalar rMin_
 
scalar dr_
 
List< scalar > forceLookup_
 
List< scalar > energyLookup_
 
energyScalingFunction * esfPtr_
 
bool writeTables_
 

Detailed Description

Source files

Definition at line 56 of file pairPotential.H.

Constructor & Destructor Documentation

◆ pairPotential() [1/2]

pairPotential ( const pairPotential &  )
protecteddelete

◆ pairPotential() [2/2]

pairPotential ( const word &  name,
const dictionary &  pairPotentialProperties 
)

Definition at line 52 of file pairPotential.C.

◆ ~pairPotential()

virtual ~pairPotential ( )
virtualdefault

Member Function Documentation

◆ scaleEnergy()

void scaleEnergy ( scalar &  e,
const scalar  r 
) const
protected

Definition at line 35 of file pairPotential.C.

References Foam::constant::electromagnetic::e, pairPotential::esfPtr_, pairPotential::name_, energyScalingFunction::New(), pairPotential::pairPotentialProperties_, and energyScalingFunction::scaleEnergy().

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◆ operator=()

void operator= ( const pairPotential &  )
protecteddelete

◆ TypeName()

TypeName ( "pairPotential"  )

◆ declareRunTimeSelectionTable()

declareRunTimeSelectionTable ( autoPtr  ,
pairPotential  ,
dictionary  ,
(const word &name, const dictionary &pairPotentialProperties)  ,
(name, pairPotentialProperties)   
)

◆ New()

Foam::autoPtr< Foam::pairPotential > New ( const word &  name,
const dictionary &  pairPotentialProperties 
)
static

Definition at line 28 of file pairPotentialNew.C.

References dict, Foam::endl(), Foam::exit(), Foam::FatalIOError, FatalIOErrorInLookup, Foam::Info, Foam::name(), and Foam::nl.

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◆ setLookupTables()

void setLookupTables ( )

Definition at line 72 of file pairPotential.C.

References forAll, k, and N().

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◆ rMin()

Foam::scalar rMin ( ) const
inline

Definition at line 23 of file pairPotentialI.H.

References pairPotential::rMin_.

◆ dr()

Foam::scalar dr ( ) const
inline

Definition at line 29 of file pairPotentialI.H.

◆ rCut()

Foam::scalar rCut ( ) const
inline

Definition at line 35 of file pairPotentialI.H.

◆ rCutSqr()

Foam::scalar rCutSqr ( ) const
inline

Definition at line 41 of file pairPotentialI.H.

◆ energy()

Foam::scalar energy ( const scalar  r) const

Definition at line 126 of file pairPotential.C.

References Foam::abort(), Foam::constant::electromagnetic::e, Foam::FatalError, FatalErrorInFunction, k, and Foam::nl.

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◆ force()

Foam::scalar force ( const scalar  r) const

Definition at line 89 of file pairPotential.C.

References Foam::abort(), f(), Foam::FatalError, FatalErrorInFunction, k, and Foam::nl.

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◆ energyTable()

Foam::List< Foam::Pair< Foam::scalar > > energyTable ( ) const

Definition at line 148 of file pairPotential.C.

References forAll, and k.

Referenced by pairPotential::writeEnergyAndForceTables().

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◆ forceTable()

Foam::List< Foam::Pair< Foam::scalar > > forceTable ( ) const

Definition at line 111 of file pairPotential.C.

References forAll, and k.

Referenced by pairPotential::writeEnergyAndForceTables().

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◆ writeTables()

bool writeTables ( ) const
inline

Definition at line 47 of file pairPotentialI.H.

◆ unscaledEnergy()

virtual scalar unscaledEnergy ( const scalar  r) const
pure virtual

Implemented in maitlandSmith, azizChen, dampedCoulomb, exponentialRepulsion, lennardJones, coulomb, and noInteraction.

◆ scaledEnergy()

Foam::scalar scaledEnergy ( const scalar  r) const

Definition at line 163 of file pairPotential.C.

References Foam::constant::electromagnetic::e.

◆ energyDerivative()

Foam::scalar energyDerivative ( const scalar  r,
const bool  scaledEnergyDerivative = true 
) const

Definition at line 174 of file pairPotential.C.

References Ea().

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◆ pairPotentialProperties()

const dictionary& pairPotentialProperties ( ) const
inline

Definition at line 168 of file pairPotential.H.

References pairPotential::pairPotentialProperties_.

Referenced by noInteraction::read(), coulomb::read(), lennardJones::read(), and dampedCoulomb::read().

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◆ writeEnergyAndForceTables()

bool writeEnergyAndForceTables ( Ostream &  os) const

Definition at line 24 of file pairPotentialIO.C.

References Foam::constant::electromagnetic::e, Foam::endl(), pairPotential::energyTable(), forAll, pairPotential::forceTable(), Foam::Info, pairPotential::name_, Foam::nl, os(), and token::SPACE.

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◆ read()

bool read ( const dictionary &  pairPotentialProperties)
pure virtual

Implemented in maitlandSmith, azizChen, dampedCoulomb, exponentialRepulsion, lennardJones, coulomb, and noInteraction.

Definition at line 217 of file pairPotential.C.

Referenced by noInteraction::read(), coulomb::read(), exponentialRepulsion::read(), lennardJones::read(), dampedCoulomb::read(), azizChen::read(), and maitlandSmith::read().

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Member Data Documentation

◆ name_

word name_
protected

Definition at line 63 of file pairPotential.H.

Referenced by pairPotential::scaleEnergy(), and pairPotential::writeEnergyAndForceTables().

◆ pairPotentialProperties_

dictionary pairPotentialProperties_
protected

Definition at line 64 of file pairPotential.H.

Referenced by pairPotential::pairPotentialProperties(), and pairPotential::scaleEnergy().

◆ rCut_

scalar rCut_
protected

Definition at line 66 of file pairPotential.H.

◆ rCutSqr_

scalar rCutSqr_
protected

Definition at line 67 of file pairPotential.H.

◆ rMin_

scalar rMin_
protected

Definition at line 69 of file pairPotential.H.

Referenced by pairPotential::rMin().

◆ dr_

scalar dr_
protected

Definition at line 70 of file pairPotential.H.

◆ forceLookup_

List<scalar> forceLookup_
protected

Definition at line 72 of file pairPotential.H.

◆ energyLookup_

List<scalar> energyLookup_
protected

Definition at line 73 of file pairPotential.H.

◆ esfPtr_

energyScalingFunction* esfPtr_
mutableprotected

Definition at line 75 of file pairPotential.H.

Referenced by pairPotential::scaleEnergy().

◆ writeTables_

bool writeTables_
protected

Definition at line 77 of file pairPotential.H.

The documentation for this class was generated from the following files:

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