36 #ifndef moleculeCloud_H 37 #define moleculeCloud_H 59 public Cloud<molecule>
81 void buildConstProps();
83 void setSiteSizesAndPositions();
86 void buildCellOccupancy();
88 void calculatePairForce();
90 inline void evaluatePair
96 inline bool evaluatePotentialLimit
102 void calculateTetherForce();
104 void calculateExternalForce();
106 void removeHighEnergyOverlaps();
108 void initialiseMolecules
115 const point& position,
122 const vector& bulkVelocity
125 label nSites()
const;
127 inline vector equipartitionLinearVelocity
133 inline vector equipartitionAngularMomentum
177 const scalar targetTemperature,
178 const scalar measuredTemperature
intWM_LABEL_SIZE_t label
A label is an int32_t or int64_t as specified by the pre-processor macro WM_LABEL_SIZE.
A class for handling file names.
const polyMesh & mesh() const
Builds direct interaction list, specifying which local (real) cells are potentially in range of each ...
Class to hold molecule constant properties.
void writeXYZ(const fileName &fName) const
Write molecule sites in XYZ format.
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 potential & pot() const
const InteractionLists< molecule > & il() const
IOdictionary is derived from dictionary and IOobject to give the dictionary automatic IO functionalit...
void applyConstraintsAndThermostats(const scalar targetTemperature, const scalar measuredTemperature)
const List< molecule::constantProperties > constProps() const
Simple random number generator.
Base cloud calls templated on particle type.
virtual void readFields()
Read the field data for the cloud of particles. Dummy at.
const List< DynamicList< molecule * > > & cellOccupancy() const
A cell is defined as a list of faces with extra functionality.
Mesh consisting of general polyhedral cells.