Public Member Functions | Private Member Functions | Private Attributes
molecule::constantProperties Class Reference

Class to hold molecule constant properties. More...

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Public Member Functions

 constantProperties ()
 
 constantProperties (const dictionary &dict)
 Construct from dictionary. More...
 
const Field< vector > & siteReferencePositions () const
 
const List< scalar > & siteMasses () const
 
const List< scalar > & siteCharges () const
 
const List< label > & siteIds () const
 
List< label > & siteIds ()
 
const List< bool > & pairPotentialSites () const
 
bool pairPotentialSite (label sId) const
 
const List< bool > & electrostaticSites () const
 
bool electrostaticSite (label sId) const
 
const diagTensor & momentOfInertia () const
 
bool linearMolecule () const
 
bool pointMolecule () const
 
label degreesOfFreedom () const
 
scalar mass () const
 
label nSites () const
 

Private Member Functions

void checkSiteListSizes () const
 
void setInteracionSiteBools (const List< word > &siteIds, const List< word > &pairPotSiteIds)
 
bool linearMoleculeTest () const
 

Private Attributes

Field< vector > siteReferencePositions_
 
List< scalar > siteMasses_
 
List< scalar > siteCharges_
 
List< label > siteIds_
 
List< bool > pairPotentialSites_
 
List< bool > electrostaticSites_
 
diagTensor momentOfInertia_
 
scalar mass_
 

Detailed Description

Class to hold molecule constant properties.

Definition at line 81 of file molecule.H.

Constructor & Destructor Documentation

◆ constantProperties() [1/2]

constantProperties ( )
inline

Definition at line 28 of file moleculeI.H.

◆ constantProperties() [2/2]

constantProperties ( const dictionary &  dict)
inline

Construct from dictionary.

Definition at line 42 of file moleculeI.H.

References Foam::abort(), dict, Foam::e, Foam::eigenValues(), Foam::eigenVectors(), Foam::endl(), Foam::FatalError, FatalErrorInFunction, forAll, Foam::Info, Foam::mag(), Foam::nl, p, Foam::rotationTensor(), Foam::sum(), x, Tensor::xx(), DiagTensor< Cmpt >::yy(), Tensor::yy(), DiagTensor< scalar >::zero, Vector< scalar >::zero, Tensor::zero, DiagTensor< Cmpt >::zz(), and Tensor::zz().

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Member Function Documentation

◆ checkSiteListSizes()

void checkSiteListSizes ( ) const
inlineprivate

Definition at line 259 of file moleculeI.H.

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

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◆ setInteracionSiteBools()

void setInteracionSiteBools ( const List< word > &  siteIds,
const List< word > &  pairPotSiteIds 
)
inlineprivate

Definition at line 276 of file moleculeI.H.

References Foam::findIndex(), forAll, molecule::id(), and Foam::mag().

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◆ linearMoleculeTest()

bool linearMoleculeTest ( ) const
inlineprivate

Definition at line 296 of file moleculeI.H.

References Foam::mag().

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◆ siteReferencePositions()

const Foam::Field< Foam::vector > & siteReferencePositions ( ) const
inline

Definition at line 331 of file moleculeI.H.

Referenced by molecule::move(), and molecule::setSitePositions().

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◆ siteMasses()

const Foam::List< Foam::scalar > & siteMasses ( ) const
inline

Definition at line 338 of file moleculeI.H.

◆ siteCharges()

const Foam::List< Foam::scalar > & siteCharges ( ) const
inline

Definition at line 345 of file moleculeI.H.

Referenced by moleculeCloud::evaluatePair(), and moleculeCloud::evaluatePotentialLimit().

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◆ siteIds() [1/2]

Foam::List< Foam::label > & siteIds ( ) const
inline

Definition at line 352 of file moleculeI.H.

Referenced by moleculeCloud::evaluatePair(), moleculeCloud::evaluatePotentialLimit(), and moleculeCloud::writeXYZ().

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◆ siteIds() [2/2]

List<label>& siteIds ( )
inline

◆ pairPotentialSites()

const Foam::List< bool > & pairPotentialSites ( ) const
inline

Definition at line 366 of file moleculeI.H.

Referenced by moleculeCloud::evaluatePair(), and moleculeCloud::evaluatePotentialLimit().

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◆ pairPotentialSite()

bool pairPotentialSite ( label  sId) const
inline

Definition at line 373 of file moleculeI.H.

References Foam::abort(), Foam::FatalError, FatalErrorInFunction, Foam::findIndex(), Foam::nl, and s().

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◆ electrostaticSites()

const Foam::List< bool > & electrostaticSites ( ) const
inline

Definition at line 391 of file moleculeI.H.

Referenced by moleculeCloud::evaluatePair(), and moleculeCloud::evaluatePotentialLimit().

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◆ electrostaticSite()

bool electrostaticSite ( label  sId) const
inline

Definition at line 398 of file moleculeI.H.

References Foam::abort(), Foam::FatalError, FatalErrorInFunction, Foam::findIndex(), Foam::nl, and s().

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◆ momentOfInertia()

const Foam::diagTensor & momentOfInertia ( ) const
inline

Definition at line 416 of file moleculeI.H.

Referenced by moleculeCloud::equipartitionAngularMomentum(), and molecule::move().

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◆ linearMolecule()

bool linearMolecule ( ) const
inline

Definition at line 422 of file moleculeI.H.

Referenced by moleculeCloud::equipartitionAngularMomentum(), and molecule::move().

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◆ pointMolecule()

bool pointMolecule ( ) const
inline

Definition at line 428 of file moleculeI.H.

Referenced by moleculeCloud::createMolecule(), and molecule::move().

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◆ degreesOfFreedom()

Foam::label degreesOfFreedom ( ) const
inline

Definition at line 434 of file moleculeI.H.

◆ mass()

Foam::scalar mass ( ) const
inline

Definition at line 451 of file moleculeI.H.

Referenced by moleculeCloud::createMolecule(), moleculeCloud::initialiseMolecules(), and molecule::move().

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◆ nSites()

Foam::label nSites ( ) const
inline

Definition at line 457 of file moleculeI.H.

Referenced by moleculeCloud::setSiteSizesAndPositions().

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Field Documentation

◆ siteReferencePositions_

Field<vector> siteReferencePositions_
private

Definition at line 85 of file molecule.H.

◆ siteMasses_

List<scalar> siteMasses_
private

Definition at line 87 of file molecule.H.

◆ siteCharges_

List<scalar> siteCharges_
private

Definition at line 89 of file molecule.H.

◆ siteIds_

List<label> siteIds_
private

Definition at line 91 of file molecule.H.

◆ pairPotentialSites_

List<bool> pairPotentialSites_
private

Definition at line 93 of file molecule.H.

◆ electrostaticSites_

List<bool> electrostaticSites_
private

Definition at line 95 of file molecule.H.

◆ momentOfInertia_

diagTensor momentOfInertia_
private

Definition at line 97 of file molecule.H.

◆ mass_

scalar mass_
private

Definition at line 99 of file molecule.H.

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

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