molecule::constantProperties Class Reference

Class to hold molecule constant properties. More...

#include <src/lagrangian/molecularDynamics/molecule/molecule/molecule.H>

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Detailed Description

Class to hold molecule constant properties.

Definition at line 77 of file molecule.H.

List of all members.

Public Member Functions
	constantProperties ()
	constantProperties (const dictionary &dict)
	Construct from dictionary.
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

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Constructor & Destructor Documentation

constantProperties ( )

inline

Definition at line 28 of file moleculeI.H.

constantProperties ( const dictionary &  dict )

inline

Construct from dictionary.

Definition at line 42 of file moleculeI.H.

References Foam::abort(), e, Foam::eigenValues(), Foam::eigenVectors(), Foam::endl(), Foam::FatalError, FatalErrorIn, forAll, Foam::Info, dictionary::lookup(), Foam::mag(), dictionaryName::name(), Foam::nl, p, molecule::Q(), Foam::rotationTensor(), 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(), DiagTensor< scalar >::zero, Tensor< Cmpt >::zero, Vector< scalar >::zero, DiagTensor< Cmpt >::zz(), and Tensor< Cmpt >::zz().

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Member Function Documentation

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

inline

Definition at line 330 of file moleculeI.H.

Referenced by molecule::setSitePositions().

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

inline

Definition at line 337 of file moleculeI.H.

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

inline

Definition at line 344 of file moleculeI.H.

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

inline

Definition at line 351 of file moleculeI.H.

Referenced by moleculeCloud::writeXYZ().

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

inline

Definition at line 358 of file moleculeI.H.

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

inline

Definition at line 365 of file moleculeI.H.

bool pairPotentialSite ( label  sId ) const

inline

Definition at line 372 of file moleculeI.H.

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

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

inline

Definition at line 390 of file moleculeI.H.

bool electrostaticSite ( label  sId ) const

inline

Definition at line 396 of file moleculeI.H.

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

const Foam::diagTensor & momentOfInertia ( ) const

inline

Definition at line 416 of file moleculeI.H.

bool linearMolecule ( ) const

inline

Definition at line 422 of file moleculeI.H.

bool pointMolecule ( ) const

inline

Definition at line 428 of file moleculeI.H.

Foam::label degreesOfFreedom ( ) const

inline

Definition at line 434 of file moleculeI.H.

Foam::scalar mass ( ) const

inline

Definition at line 451 of file moleculeI.H.

Foam::label nSites ( ) const

inline

Definition at line 457 of file moleculeI.H.

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

• src/lagrangian/molecularDynamics/molecule/molecule/molecule.H
• src/lagrangian/molecularDynamics/molecule/molecule/moleculeI.H