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 30 of file moleculeI.H.

◆ constantProperties() [2/2]

constantProperties ( const dictionary &  dict)
inline

Construct from dictionary.

Definition at line 43 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, molecule::Q(), Foam::rotationTensor(), List< T >::size(), Foam::sum(), x, Tensor< Cmpt >::xx(), DiagTensor< Cmpt >::yy(), Tensor< Cmpt >::yy(), 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 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.

◆ siteIds() [1/2]

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

Definition at line 352 of file moleculeI.H.

Referenced by moleculeCloud::writeXYZ().

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◆ siteIds() [2/2]

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

Definition at line 359 of file moleculeI.H.

◆ pairPotentialSites()

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

Definition at line 366 of file moleculeI.H.

◆ pairPotentialSite()

bool pairPotentialSite ( label  sId) const
inline

Definition at line 372 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.

◆ electrostaticSite()

bool electrostaticSite ( label  sId) const
inline

Definition at line 397 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 molecule::move().

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◆ linearMolecule()

bool linearMolecule ( ) const
inline

Definition at line 422 of file moleculeI.H.

Referenced by molecule::move().

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◆ pointMolecule()

bool pointMolecule ( ) const
inline

Definition at line 428 of file moleculeI.H.

Referenced by 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 molecule::move().

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◆ nSites()

Foam::label nSites ( ) const
inline

Definition at line 457 of file moleculeI.H.

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