Class to hold molecule constant properties. More...
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constantProperties () | |
constantProperties (const dictionary &dict) | |
Construct from dictionary. More... | |
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 |
Class to hold molecule constant properties.
Definition at line 90 of file molecule.H.
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Definition at line 30 of file moleculeI.H.
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Construct from dictionary.
Definition at line 43 of file moleculeI.H.
References Foam::abort(), dict, Foam::e, Foam::eigenValues(), Foam::eigenVectors(), Foam::endl(), Foam::FatalError, FatalErrorInFunction, forAll, Foam::Info, Foam::mag(), Foam::nl, p, molecule::Q(), Foam::rotationTensor(), List< T >::size(), Foam::sum(), x, Tensor< Cmpt >::xx(), DiagTensor< Cmpt >::yy(), Tensor< Cmpt >::yy(), Foam::Zero, DiagTensor< Cmpt >::zz(), and Tensor< Cmpt >::zz().
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Definition at line 331 of file moleculeI.H.
Referenced by molecule::move(), and molecule::setSitePositions().
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Definition at line 338 of file moleculeI.H.
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Definition at line 345 of file moleculeI.H.
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Definition at line 352 of file moleculeI.H.
Referenced by moleculeCloud::writeXYZ().
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Definition at line 359 of file moleculeI.H.
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Definition at line 366 of file moleculeI.H.
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Definition at line 372 of file moleculeI.H.
References Foam::abort(), Foam::FatalError, FatalErrorInFunction, Foam::findIndex(), Foam::nl, and s().
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Definition at line 391 of file moleculeI.H.
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Definition at line 397 of file moleculeI.H.
References Foam::abort(), Foam::FatalError, FatalErrorInFunction, Foam::findIndex(), Foam::nl, and s().
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Definition at line 416 of file moleculeI.H.
Referenced by molecule::move().
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Definition at line 422 of file moleculeI.H.
Referenced by molecule::move().
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Definition at line 428 of file moleculeI.H.
Referenced by molecule::move().
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Definition at line 434 of file moleculeI.H.
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Definition at line 451 of file moleculeI.H.
Referenced by molecule::move().
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Definition at line 457 of file moleculeI.H.