molecule::constantProperties Class Reference

Class to hold molecule constant properties. More...

#include <molecule.H>

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

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 24 of file moleculeI.H.

References Foam::Zero.

constantProperties() [2/2]

constantProperties ( const dictionary & dict )

inline

Construct from dictionary.

Definition at line 37 of file moleculeI.H.

References Foam::abort(), dict, 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]

const 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]

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

inline

Definition at line 395 of file moleculeI.H.

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 408 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 433 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 degreesOfFreedom(), and molecule::move().

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pointMolecule()

bool pointMolecule ( ) const

inline

Definition at line 464 of file moleculeI.H.

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

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degreesOfFreedom()

Foam::label degreesOfFreedom ( ) const

inline

Definition at line 470 of file moleculeI.H.

References linearMolecule(), and pointMolecule().

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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