FreeFOAM The Cross-Platform CFD Toolkit
molecule::constantProperties Class Reference

Class to hold molecule constant properties. More...

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


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 diagTensormomentOfInertia () const
bool linearMolecule () const
bool pointMolecule () const
label degreesOfFreedom () const
scalar mass () const
label nSites () const

Constructor & Destructor Documentation

constantProperties ( )
inline

Definition at line 28 of file moleculeI.H.


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.


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