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 91 of file molecule.H.

Constructor & Destructor Documentation

◆ constantProperties() [1/2]

constantProperties ( )
inline

Definition at line 31 of file moleculeI.H.

◆ constantProperties() [2/2]

constantProperties ( const dictionary &  dict)
inline

Construct from dictionary.

Definition at line 44 of file moleculeI.H.

References Foam::abort(), dict, e, Foam::eigenValues(), Foam::eigenVectors(), Foam::endl(), Foam::FatalError, FatalErrorInFunction, forAll, Foam::Info, dictionary::lookup(), dictionary::name(), Foam::nl, Foam::normalised(), p, molecule::Q(), Foam::rotationTensor(), UList< T >::size(), Foam::sum(), x, SymmTensor< Cmpt >::xx(), DiagTensor< Cmpt >::yy(), SymmTensor< Cmpt >::yy(), Foam::Zero, DiagTensor< Cmpt >::zz(), and SymmTensor< Cmpt >::zz().

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Member Function Documentation

◆ siteReferencePositions()

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

Definition at line 374 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 381 of file moleculeI.H.

◆ siteCharges()

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

Definition at line 388 of file moleculeI.H.

◆ siteIds() [1/2]

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

Definition at line 395 of file moleculeI.H.

Referenced by moleculeCloud::writeXYZ().

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◆ siteIds() [2/2]

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

Definition at line 402 of file moleculeI.H.

◆ pairPotentialSites()

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

Definition at line 409 of file moleculeI.H.

◆ pairPotentialSite()

bool pairPotentialSite ( label  sId) const
inline

Definition at line 415 of file moleculeI.H.

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

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◆ electrostaticSites()

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

Definition at line 434 of file moleculeI.H.

◆ electrostaticSite()

bool electrostaticSite ( label  sId) const
inline

Definition at line 440 of file moleculeI.H.

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

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◆ momentOfInertia()

const Foam::diagTensor & momentOfInertia ( ) const
inline

Definition at line 459 of file moleculeI.H.

Referenced by molecule::move().

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◆ linearMolecule()

bool linearMolecule ( ) const
inline

Definition at line 465 of file moleculeI.H.

Referenced by molecule::move().

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◆ pointMolecule()

bool pointMolecule ( ) const
inline

Definition at line 471 of file moleculeI.H.

Referenced by molecule::move().

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◆ degreesOfFreedom()

Foam::label degreesOfFreedom ( ) const
inline

Definition at line 477 of file moleculeI.H.

◆ mass()

Foam::scalar mass ( ) const
inline

Definition at line 494 of file moleculeI.H.

Referenced by molecule::move().

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◆ nSites()

Foam::label nSites ( ) const
inline

Definition at line 500 of file moleculeI.H.

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