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.
Collaboration diagram for molecule::constantProperties:Public Member Functions | |
| constantProperties () | |
| constantProperties (const dictionary &dict) | |
| Construct from dictionary.
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| 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 |
| constantProperties | ( | ) | [inline]
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Definition at line 28 of file moleculeI.H.
| constantProperties | ( | const dictionary & | dict ) | [inline]
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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(), Tensor< Cmpt >::x(), Vector< Cmpt >::x(), Tensor< Cmpt >::xx(), Tensor< Cmpt >::y(), Vector< Cmpt >::y(), Tensor< Cmpt >::yy(), DiagTensor< Cmpt >::yy(), Tensor< Cmpt >::z(), Vector< Cmpt >::z(), Tensor< scalar >::zero, DiagTensor< scalar >::zero, Vector< Cmpt >::zero, Tensor< Cmpt >::zz(), and DiagTensor< Cmpt >::zz().
| const Foam::Field< Foam::vector > & siteReferencePositions | ( | ) | const [inline]
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Definition at line 330 of file moleculeI.H.
Referenced by molecule::setSitePositions().
| const Foam::List< Foam::scalar > & siteMasses | ( | ) | const [inline]
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Definition at line 337 of file moleculeI.H.
| const Foam::List< Foam::scalar > & siteCharges | ( | ) | const [inline]
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Definition at line 344 of file moleculeI.H.
| const Foam::List< Foam::label > & siteIds | ( | ) | const [inline]
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Definition at line 351 of file moleculeI.H.
Referenced by moleculeCloud::writeXYZ().
| Foam::List< Foam::label > & siteIds | ( | ) | [inline]
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Definition at line 358 of file moleculeI.H.
| const Foam::List< bool > & pairPotentialSites | ( | ) | const [inline]
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Definition at line 365 of file moleculeI.H.
| bool pairPotentialSite | ( | label | sId ) | const [inline]
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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]
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Definition at line 390 of file moleculeI.H.
| bool electrostaticSite | ( | label | sId ) | const [inline]
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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]
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Definition at line 416 of file moleculeI.H.
| bool linearMolecule | ( | ) | const [inline]
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Definition at line 422 of file moleculeI.H.
| bool pointMolecule | ( | ) | const [inline]
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Definition at line 428 of file moleculeI.H.
| Foam::label degreesOfFreedom | ( | ) | const [inline]
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Definition at line 434 of file moleculeI.H.
| Foam::scalar mass | ( | ) | const [inline]
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Definition at line 451 of file moleculeI.H.
| Foam::label nSites | ( | ) | const [inline]
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Definition at line 457 of file moleculeI.H.
