Class to hold molecule constant properties. More...
#include <src/lagrangian/molecularDynamics/molecule/molecule/molecule.H>
Class to hold molecule constant properties.
Definition at line 77 of file 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 |
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Definition at line 28 of file moleculeI.H.
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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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Definition at line 330 of file moleculeI.H.
Referenced by molecule::setSitePositions().
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Definition at line 337 of file moleculeI.H.
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Definition at line 344 of file moleculeI.H.
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Definition at line 351 of file moleculeI.H.
Referenced by moleculeCloud::writeXYZ().
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Definition at line 358 of file moleculeI.H.
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Definition at line 365 of file moleculeI.H.
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Definition at line 372 of file moleculeI.H.
References Foam::abort(), Foam::FatalError, FatalErrorIn, Foam::findIndex(), and Foam::nl.
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Definition at line 390 of file moleculeI.H.
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Definition at line 396 of file moleculeI.H.
References Foam::abort(), Foam::FatalError, FatalErrorIn, Foam::findIndex(), and Foam::nl.
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Definition at line 416 of file moleculeI.H.
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Definition at line 422 of file moleculeI.H.
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Definition at line 428 of file moleculeI.H.
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Definition at line 434 of file moleculeI.H.
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Definition at line 451 of file moleculeI.H.
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Definition at line 457 of file moleculeI.H.