38 #ifndef Foam_moleculeCloud_H 39 #define Foam_moleculeCloud_H 61 public Cloud<molecule>
80 void buildConstProps();
82 void setSiteSizesAndPositions();
85 void buildCellOccupancy();
87 void calculatePairForce();
89 inline void evaluatePair
95 inline bool evaluatePotentialLimit
101 void calculateTetherForce();
103 void calculateExternalForce();
105 void removeHighEnergyOverlaps();
107 void initialiseMolecules
114 const point& position,
119 const vector& bulkVelocity
122 label nSites()
const;
124 inline vector equipartitionLinearVelocity
130 inline vector equipartitionAngularMomentum
178 const scalar targetTemperature,
179 const scalar measuredTemperature
192 return cellOccupancy_;
202 return constPropList_;
207 return constPropList_[id];
void writeXYZ(const fileName &fName) const
Write molecule sites in XYZ format.
A class for handling file names.
Builds direct interaction list, specifying which local (real) cells are potentially in range of each ...
Class to hold molecule constant properties.
void evolve()
Evolve the molecules (move, calculate forces, control state etc)
A 1D array of objects of type <T>, where the size of the vector is known and used for subscript bound...
const List< DynamicList< molecule * > > & cellOccupancy() const
const InteractionLists< molecule > & il() const
IOdictionary is derived from dictionary and IOobject to give the dictionary automatic IO functionalit...
void readFields(const typename GeoFieldType::Mesh &mesh, const IOobjectList &objects, const NameMatchPredicate &selectedFields, DynamicList< regIOobject *> &storedObjects)
Read the selected GeometricFields of the templated type and store on the objectRegistry.
void applyConstraintsAndThermostats(const scalar targetTemperature, const scalar measuredTemperature)
void operator=(const moleculeCloud &)=delete
No copy assignment.
moleculeCloud(const moleculeCloud &)=delete
No copy construct.
Base cloud calls templated on particle type.
A Vector of values with scalar precision, where scalar is float/double depending on the compilation f...
const potential & pot() const
A cell is defined as a list of faces with extra functionality.
molecule parcelType
Type of parcel within the cloud.
const List< molecule::constantProperties > & constProps() const
Mesh consisting of general polyhedral cells.
const polyMesh & mesh() const noexcept