molecule::constantProperties Class Reference

Public Member Functions
	constantProperties ()
	constantProperties (const dictionary &dict)
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

Definition at line 87 of file molecule.H.

Constructor & Destructor Documentation

constantProperties() [1/2]

constantProperties ( )

inline

Definition at line 24 of file moleculeI.H.

constantProperties() [2/2]

constantProperties ( const dictionary &  dict )

inline

Definition at line 38 of file moleculeI.H.

References Foam::abort(), dict, Foam::constant::electromagnetic::e, Foam::eigenValues(), Foam::eigenVectors(), Foam::endl(), Foam::FatalError, FatalErrorInFunction, forAll, Foam::Info, Foam::nl, Foam::normalised(), p, molecule::Q(), Foam::rotationTensor(), 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 367 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 374 of file moleculeI.H.

siteCharges()

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

inline

Definition at line 381 of file moleculeI.H.

siteIds() [1/2]

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

inline

Definition at line 388 of file moleculeI.H.

Referenced by moleculeCloud::writeXYZ().

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siteIds() [2/2]

List<label>& siteIds ( )

inline

pairPotentialSites()

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

inline

Definition at line 402 of file moleculeI.H.

pairPotentialSite()

bool pairPotentialSite ( label  sId ) const

inline

Definition at line 409 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 427 of file moleculeI.H.

electrostaticSite()

bool electrostaticSite ( label  sId ) const

inline

Definition at line 434 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 452 of file moleculeI.H.

Referenced by molecule::move().

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linearMolecule()

bool linearMolecule ( ) const

inline

Definition at line 458 of file moleculeI.H.

Referenced by molecule::move().

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pointMolecule()

bool pointMolecule ( ) const

inline

Definition at line 464 of file moleculeI.H.

Referenced by molecule::move().

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degreesOfFreedom()

Foam::label degreesOfFreedom ( ) const

inline

Definition at line 470 of file moleculeI.H.

mass()

Foam::scalar mass ( ) const

inline

Definition at line 487 of file moleculeI.H.

Referenced by molecule::move().

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nSites()

Foam::label nSites ( ) const

inline

Definition at line 493 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