#include <molecule/moleculeCloud.H>
Definition at line 57 of file moleculeCloud.H.
Inheritance diagram for moleculeCloud: Collaboration diagram for moleculeCloud:Public Member Functions | |
| moleculeCloud (const polyMesh &mesh, const potential &pot, bool readFields=true) | |
| Construct given mesh and potential references.
| |
| moleculeCloud (const polyMesh &mesh, const potential &pot, const IOdictionary &mdInitialiseDict, bool readFields=true) | |
| Construct given mesh, potential and mdInitialiseDict.
| |
| void | evolve () |
| Evolve the molecules (move, calculate forces, control state etc)
| |
| void | calculateForce () |
| void | applyConstraintsAndThermostats (const scalar targetTemperature, const scalar measuredTemperature) |
| const polyMesh & | mesh () const |
| const potential & | pot () const |
| const List< DynamicList < molecule * > > & | cellOccupancy () const |
| const interactionLists & | il () const |
| const List < molecule::constantProperties > | constProps () const |
| const molecule::constantProperties & | constProps (label id) const |
| Random & | rndGen () |
| void | writeXYZ (const fileName &fName) const |
| Write molecule sites in XYZ format.
| |
Static Public Attributes | |
| static scalar | kb = 1.380650277e-23 |
| static scalar | elementaryCharge = 1.602176487e-19 |
| static scalar | vacuumPermittivity = 8.854187817e-12 |
| moleculeCloud | ( | const polyMesh & | mesh, |
| const potential & | pot, | ||
| bool | readFields = true
|
||
| ) |
Construct given mesh and potential references.
Definition at line 1063 of file moleculeCloud.C.
References molecule::readFields().
| moleculeCloud | ( | const polyMesh & | mesh, |
| const potential & | pot, | ||
| const IOdictionary & | mdInitialiseDict, | ||
| bool | readFields = true
|
||
| ) |
Construct given mesh, potential and mdInitialiseDict.
Definition at line 1093 of file moleculeCloud.C.
References clear(), and molecule::readFields().
| void evolve | ( | ) |
Evolve the molecules (move, calculate forces, control state etc)
Definition at line 1122 of file moleculeCloud.C.
References Cloud< ParticleType >::move().
| void calculateForce | ( | ) |
Definition at line 1140 of file moleculeCloud.C.
References Tensor< scalar >::zero, and Vector< Cmpt >::zero.
| void applyConstraintsAndThermostats | ( | const scalar | targetTemperature, |
| const scalar | measuredTemperature | ||
| ) |
Definition at line 1165 of file moleculeCloud.C.
References Foam::endl(), Foam::Info, and Foam::sqrt().
| const Foam::polyMesh & mesh | ( | ) | const [inline]
|
Definition at line 618 of file moleculeCloudI.H.
Referenced by molecule::writeFields().
| const Foam::potential & pot | ( | ) | const [inline]
|
Definition at line 624 of file moleculeCloudI.H.
| const Foam::List< Foam::DynamicList< Foam::molecule * > > & cellOccupancy | ( | ) | const [inline]
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Definition at line 631 of file moleculeCloudI.H.
| const Foam::interactionLists & il | ( | ) | const [inline]
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Definition at line 638 of file moleculeCloudI.H.
| const Foam::List< Foam::molecule::constantProperties > constProps | ( | ) | const [inline]
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Definition at line 645 of file moleculeCloudI.H.
Referenced by molecule::move().
| const Foam::molecule::constantProperties & constProps | ( | label | id ) | const [inline]
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Definition at line 652 of file moleculeCloudI.H.
| Foam::Random & rndGen | ( | ) | [inline]
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Definition at line 658 of file moleculeCloudI.H.
| void writeXYZ | ( | const fileName & | fName ) | const |
Write molecule sites in XYZ format.
Definition at line 1195 of file moleculeCloud.C.
References forAll, Foam::nl, molecule::constantProperties::siteIds(), Vector< Cmpt >::x(), Vector< Cmpt >::y(), and Vector< Cmpt >::z().
Referenced by molecule::writeFields().
Foam::scalar kb = 1.380650277e-23 [static]
|
Definition at line 160 of file moleculeCloud.H.
Foam::scalar elementaryCharge = 1.602176487e-19 [static]
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Definition at line 162 of file moleculeCloud.H.
Foam::scalar vacuumPermittivity = 8.854187817e-12 [static]
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Definition at line 164 of file moleculeCloud.H.
