58 Ostream&
operator<<(Ostream&,
const molecule&);
72 static const std::size_t sizeofFields_;
113 void checkSiteListSizes()
const;
115 void setInteractionSiteBools
121 bool linearMoleculeTest()
const;
159 inline scalar
mass()
const;
232 scalar potentialEnergy_;
248 tensor rotationTensorX(scalar deltaT)
const;
250 tensor rotationTensorY(scalar deltaT)
const;
252 tensor rotationTensorZ(scalar deltaT)
const;
267 const label tetFacei,
347 inline const tensor&
Q()
const;
350 inline const vector&
v()
const;
353 inline const vector&
a()
const;
scalar potentialEnergy() const
const List< bool > & electrostaticSites() const
const polyMesh & mesh() const
Return the mesh database.
intWM_LABEL_SIZE_t label
A label is an int32_t or int64_t as specified by the pre-processor macro WM_LABEL_SIZE.
const List< vector > & sitePositions() const
const tensor & rf() const
const diagTensor & momentOfInertia() const
Class to hold molecule constant properties.
void setSitePositions(const constantProperties &constProps)
A list of keyword definitions, which are a keyword followed by any number of values (e...
const List< vector > & siteForces() const
bool hitPatch(moleculeCloud &cloud, trackingData &td)
Overridable function to handle the particle hitting a patch.
An Istream is an abstract base class for all input systems (streams, files, token lists etc)...
const List< label > & siteIds() const
void hitProcessorPatch(moleculeCloud &cloud, trackingData &td)
Overridable function to handle the particle hitting a processorPatch.
virtual void transformProperties(const transformer &)
Transform the physical properties of the particle.
const vector & pi() const
static void writeFields(const Cloud< molecule > &mC)
bool move(moleculeCloud &, trackingData &, const scalar trackTime)
static void readFields(Cloud< molecule > &mC)
const Field< vector > & siteReferencePositions() const
friend Ostream & operator<<(Ostream &, const molecule &)
molecule(const polyMesh &mesh, const barycentric &coordinates, const label celli, const label tetFacei, const label tetPti, const tensor &Q, const vector &v, const vector &a, const vector &pi, const vector &tau, const vector &specialPosition, const constantProperties &constProps, const label special, const label id)
Construct from components.
A cloud is a collection of lagrangian particles.
Base cloud calls templated on particle type.
autoPtr< particle > clone() const
Construct and return a clone.
const List< bool > & pairPotentialSites() const
An Ostream is an abstract base class for all output systems (streams, files, token lists...
void hitWallPatch(moleculeCloud &cloud, trackingData &td)
Overridable function to handle the particle hitting a wallPatch.
bool pointMolecule() const
Factory class to read-construct particles used for.
bool electrostaticSite(label sId) const
Class used to pass tracking data to the trackToFace function.
label degreesOfFreedom() const
void setSiteSizes(label size)
Ostream & operator<<(Ostream &, const ensightPart &)
const barycentric & coordinates() const
Return current particle coordinates.
An auto-pointer similar to the STL auto_ptr but with automatic casting to a reference to the type and...
Mesh consisting of general polyhedral cells.
bool linearMolecule() const
bool pairPotentialSite(label sId) const
const List< scalar > & siteMasses() const
const vector & tau() const
vector position() const
Return current particle position.
const List< scalar > & siteCharges() const
const vector & specialPosition() const