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().

Here is the call graph for this function:

Member Function Documentation

◆ siteReferencePositions()

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

Definition at line 332 of file moleculeI.H.

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

Here is the caller graph for this function:

◆ siteMasses()

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

Definition at line 339 of file moleculeI.H.

◆ siteCharges()

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

Definition at line 346 of file moleculeI.H.

◆ siteIds() [1/2]

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

Definition at line 353 of file moleculeI.H.

Referenced by moleculeCloud::writeXYZ().

Here is the caller graph for this function:

◆ siteIds() [2/2]

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

Definition at line 360 of file moleculeI.H.

◆ pairPotentialSites()

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

Definition at line 367 of file moleculeI.H.

◆ 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().

Here is the call graph for this function:

◆ electrostaticSites()

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

Definition at line 392 of file moleculeI.H.

◆ 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().

Here is the call graph for this function:

◆ momentOfInertia()

const Foam::diagTensor & momentOfInertia ( ) const
inline

Definition at line 417 of file moleculeI.H.

Referenced by molecule::move().

Here is the caller graph for this function:

◆ linearMolecule()

bool linearMolecule ( ) const
inline

Definition at line 423 of file moleculeI.H.

Referenced by molecule::move().

Here is the caller graph for this function:

◆ pointMolecule()

bool pointMolecule ( ) const
inline

Definition at line 429 of file moleculeI.H.

Referenced by molecule::move().

Here is the caller graph for this function:

◆ degreesOfFreedom()

Foam::label degreesOfFreedom ( ) const
inline

Definition at line 435 of file moleculeI.H.

◆ mass()

Foam::scalar mass ( ) const
inline

Definition at line 452 of file moleculeI.H.

Referenced by molecule::move().

Here is the caller graph for this function:

◆ nSites()

Foam::label nSites ( ) const
inline

Definition at line 458 of file moleculeI.H.

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