Public Member Functions | List of all members
molecule::constantProperties Class Reference

Class to hold molecule constant properties. More...

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
 

Detailed Description

Class to hold molecule constant properties.

Definition at line 90 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(), Foam::e, Foam::eigenValues(), Foam::eigenVectors(), Foam::endl(), Foam::FatalError, FatalErrorInFunction, forAll, Foam::Info, dictionary::lookup(), Foam::mag(), molecule::molecule(), dictionaryName::name(), Foam::nl, p, molecule::Q(), Foam::rotationTensor(), List< T >::size(), Foam::sum(), Vector< Cmpt >::x(), Tensor< Cmpt >::x(), Tensor< Cmpt >::xx(), Vector< Cmpt >::y(), Tensor< Cmpt >::y(), DiagTensor< Cmpt >::yy(), Tensor< Cmpt >::yy(), Vector< Cmpt >::z(), Tensor< Cmpt >::z(), Foam::Zero, DiagTensor< Cmpt >::zz(), and Tensor< Cmpt >::zz().

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Member Function Documentation

◆ siteReferencePositions()

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

Definition at line 366 of file moleculeI.H.

Referenced by molecule::setSitePositions().

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◆ siteMasses()

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

Definition at line 373 of file moleculeI.H.

◆ siteCharges()

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

Definition at line 380 of file moleculeI.H.

◆ siteIds() [1/2]

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

Definition at line 387 of file moleculeI.H.

Referenced by molecule::molecule(), and moleculeCloud::writeXYZ().

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◆ siteIds() [2/2]

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

Definition at line 394 of file moleculeI.H.

◆ pairPotentialSites()

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

Definition at line 401 of file moleculeI.H.

References molecule::constantProperties::pairPotentialSite().

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◆ pairPotentialSite()

bool pairPotentialSite ( label  sId) const
inline

Definition at line 408 of file moleculeI.H.

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

Referenced by molecule::constantProperties::pairPotentialSites().

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◆ electrostaticSites()

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

Definition at line 426 of file moleculeI.H.

References molecule::constantProperties::electrostaticSite().

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◆ electrostaticSite()

bool electrostaticSite ( label  sId) const
inline

Definition at line 433 of file moleculeI.H.

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

Referenced by molecule::constantProperties::electrostaticSites().

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◆ momentOfInertia()

const Foam::diagTensor & momentOfInertia ( ) const
inline

Definition at line 451 of file moleculeI.H.

◆ linearMolecule()

bool linearMolecule ( ) const
inline

Definition at line 457 of file moleculeI.H.

References DiagTensor< Cmpt >::xx(), and DiagTensor< Cmpt >::yy().

Referenced by molecule::constantProperties::degreesOfFreedom().

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◆ pointMolecule()

bool pointMolecule ( ) const
inline

Definition at line 463 of file moleculeI.H.

References DiagTensor< Cmpt >::zz().

Referenced by molecule::constantProperties::degreesOfFreedom().

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◆ degreesOfFreedom()

Foam::label degreesOfFreedom ( ) const
inline

Definition at line 469 of file moleculeI.H.

References molecule::constantProperties::linearMolecule(), and molecule::constantProperties::pointMolecule().

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◆ mass()

Foam::scalar mass ( ) const
inline

Definition at line 486 of file moleculeI.H.

◆ nSites()

Foam::label nSites ( ) const
inline

Definition at line 492 of file moleculeI.H.

References List< T >::size().

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