Cantera  3.1.0b1
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MoleReactor Class Reference

MoleReactor is meant to serve the same purpose as the reactor class but with a state vector composed of moles. More...

#include <MoleReactor.h>

Inheritance diagram for MoleReactor:
[legend]

Detailed Description

MoleReactor is meant to serve the same purpose as the reactor class but with a state vector composed of moles.

It also serves as the base class for other mole reactors.

Since
New in Cantera 3.0

Definition at line 20 of file MoleReactor.h.

Public Member Functions

string type () const override
 String indicating the reactor model implemented.
 
void initialize (double t0=0.0) override
 Initialize the reactor.
 
void getState (double *y) override
 Get the the current state of the reactor.
 
void updateState (double *y) override
 Set the state of the reactor to correspond to the state vector y.
 
void eval (double t, double *LHS, double *RHS) override
 Evaluate the reactor governing equations.
 
size_t componentIndex (const string &nm) const override
 Return the index in the solution vector for this reactor of the component named nm.
 
string componentName (size_t k) override
 Return the name of the solution component with index i.
 
 Reactor (shared_ptr< Solution > sol, const string &name="(none)")
 
- Public Member Functions inherited from Reactor
 Reactor (shared_ptr< Solution > sol, const string &name="(none)")
 
string type () const override
 String indicating the reactor model implemented.
 
virtual bool isOde () const
 Indicate whether the governing equations for this reactor type are a system of ODEs or DAEs.
 
virtual bool timeIsIndependent () const
 Indicates whether the governing equations for this reactor are functions of time or a spatial variable.
 
template<class G >
void insert (G &contents)
 Insert something into the reactor.
 
void setChemistry (bool cflag=true) override
 Enable or disable changes in reactor composition due to chemical reactions.
 
bool chemistryEnabled () const
 Returns true if changes in the reactor composition due to chemical reactions are enabled.
 
void setEnergy (int eflag=1) override
 Set the energy equation on or off.
 
bool energyEnabled () const
 Returns true if solution of the energy equation is enabled.
 
size_t neq ()
 Number of equations (state variables) for this reactor.
 
virtual void getState (double *y)
 Get the the current state of the reactor.
 
virtual void getStateDae (double *y, double *ydot)
 Get the current state and derivative vector of the reactor for a DAE solver.
 
void initialize (double t0=0.0) override
 Initialize the reactor.
 
virtual void eval (double t, double *LHS, double *RHS)
 Evaluate the reactor governing equations.
 
virtual void evalDae (double t, double *y, double *ydot, double *residual)
 Evaluate the reactor governing equations.
 
virtual void getConstraints (double *constraints)
 Given a vector of length neq(), mark which variables should be considered algebraic constraints.
 
void syncState () override
 Set the state of the reactor to correspond to the state of the associated ThermoPhase object.
 
virtual void updateState (double *y)
 Set the state of the reactor to correspond to the state vector y.
 
virtual size_t nSensParams () const
 Number of sensitivity parameters associated with this reactor (including walls)
 
virtual void addSensitivityReaction (size_t rxn)
 Add a sensitivity parameter associated with the reaction number rxn (in the homogeneous phase).
 
virtual void addSensitivitySpeciesEnthalpy (size_t k)
 Add a sensitivity parameter associated with the enthalpy formation of species k (in the homogeneous phase)
 
virtual size_t componentIndex (const string &nm) const
 Return the index in the solution vector for this reactor of the component named nm.
 
virtual string componentName (size_t k)
 Return the name of the solution component with index i.
 
void setAdvanceLimits (const double *limits)
 Set absolute step size limits during advance.
 
bool hasAdvanceLimits () const
 Check whether Reactor object uses advance limits.
 
bool getAdvanceLimits (double *limits) const
 Retrieve absolute step size limits during advance.
 
void setAdvanceLimit (const string &nm, const double limit)
 Set individual step size limit for component name nm
 
virtual Eigen::SparseMatrix< double > jacobian ()
 Calculate the Jacobian of a specific Reactor specialization.
 
Eigen::SparseMatrix< double > finiteDifferenceJacobian ()
 Calculate the reactor-specific Jacobian using a finite difference method.
 
virtual void setDerivativeSettings (AnyMap &settings)
 Use this to set the kinetics objects derivative settings.
 
virtual void applySensitivity (double *params)
 Set reaction rate multipliers based on the sensitivity variables in params.
 
virtual void resetSensitivity (double *params)
 Reset the reaction rate multipliers.
 
virtual bool preconditionerSupported () const
 Return a false if preconditioning is not supported or true otherwise.
 
 ReactorBase (const string &name="(none)")
 
 ReactorBase (shared_ptr< Solution > sol, const string &name="(none)")
 Instantiate a ReactorBase object with Solution contents.
 
 ReactorBase (const ReactorBase &)=delete
 
void insert (shared_ptr< Solution > sol)
 
- Public Member Functions inherited from ReactorBase
 ReactorBase (const string &name="(none)")
 
 ReactorBase (shared_ptr< Solution > sol, const string &name="(none)")
 Instantiate a ReactorBase object with Solution contents.
 
 ReactorBase (const ReactorBase &)=delete
 
ReactorBaseoperator= (const ReactorBase &)=delete
 
virtual string type () const
 String indicating the reactor model implemented.
 
string name () const
 Return the name of this reactor.
 
void setName (const string &name)
 Set the name of this reactor.
 
bool setDefaultName (map< string, int > &counts)
 Set the default name of a reactor. Returns false if it was previously set.
 
void setSolution (shared_ptr< Solution > sol)
 Set the Solution specifying the ReactorBase content.
 
void restoreState ()
 Set the state of the Phase object associated with this reactor to the reactor's current state.
 
virtual void syncState ()
 Set the state of the reactor to correspond to the state of the associated ThermoPhase object.
 
ThermoPhasecontents ()
 return a reference to the contents.
 
const ThermoPhasecontents () const
 
double residenceTime ()
 Return the residence time (s) of the contents of this reactor, based on the outlet mass flow rates and the mass of the reactor contents.
 
ReactorNetnetwork ()
 The ReactorNet that this reactor belongs to.
 
void setNetwork (ReactorNet *net)
 Set the ReactorNet that this reactor belongs to.
 
void setInitialVolume (double vol)
 Set the initial reactor volume. By default, the volume is 1.0 m^3.
 
void insert (shared_ptr< Solution > sol)
 
void setThermoMgr (ThermoPhase &thermo)
 Specify the mixture contained in the reactor.
 
void setKineticsMgr (Kinetics &kin)
 
void addInlet (FlowDevice &inlet)
 Connect an inlet FlowDevice to this reactor.
 
void addOutlet (FlowDevice &outlet)
 Connect an outlet FlowDevice to this reactor.
 
FlowDeviceinlet (size_t n=0)
 Return a reference to the n-th inlet FlowDevice connected to this reactor.
 
FlowDeviceoutlet (size_t n=0)
 Return a reference to the n-th outlet FlowDevice connected to this reactor.
 
size_t nInlets ()
 Return the number of inlet FlowDevice objects connected to this reactor.
 
size_t nOutlets ()
 Return the number of outlet FlowDevice objects connected to this reactor.
 
size_t nWalls ()
 Return the number of Wall objects connected to this reactor.
 
void addWall (WallBase &w, int lr)
 Insert a Wall between this reactor and another reactor.
 
WallBasewall (size_t n)
 Return a reference to the n-th Wall connected to this reactor.
 
virtual void addSurface (ReactorSurface *surf)
 
ReactorSurfacesurface (size_t n)
 Return a reference to the n-th ReactorSurface connected to this reactor.
 
virtual size_t nSurfs ()
 Return the number of surfaces in a reactor.
 
double volume () const
 Returns the current volume (m^3) of the reactor.
 
double density () const
 Returns the current density (kg/m^3) of the reactor's contents.
 
double temperature () const
 Returns the current temperature (K) of the reactor's contents.
 
double enthalpy_mass () const
 Returns the current enthalpy (J/kg) of the reactor's contents.
 
double intEnergy_mass () const
 Returns the current internal energy (J/kg) of the reactor's contents.
 
double pressure () const
 Returns the current pressure (Pa) of the reactor.
 
double mass () const
 Returns the mass (kg) of the reactor's contents.
 
const double * massFractions () const
 Return the vector of species mass fractions.
 
double massFraction (size_t k) const
 Return the mass fraction of the k-th species.
 

Protected Member Functions

virtual void addSurfaceJacobian (vector< Eigen::Triplet< double > > &triplets)
 For each surface in the reactor, update vector of triplets with all relevant surface jacobian derivatives of species with respect to species which are appropriately offset to align with the reactor's state vector.
 
void getMoles (double *y)
 Get moles of the system from mass fractions stored by thermo object.
 
void setMassFromMoles (double *y)
 Set internal mass variable based on moles given.
 
void evalSurfaces (double *LHS, double *RHS, double *sdot) override
 Evaluate terms related to surface reactions.
 
void updateSurfaceState (double *y) override
 Update the state of SurfPhase objects attached to this reactor.
 
void getSurfaceInitialConditions (double *y) override
 Get initial conditions for SurfPhase objects attached to this reactor.
 
- Protected Member Functions inherited from Reactor
void setKinetics (Kinetics &kin) override
 Specify the kinetics manager for the reactor.
 
virtual size_t speciesIndex (const string &nm) const
 Return the index in the solution vector for this reactor of the species named nm, in either the homogeneous phase or a surface phase, relative to the start of the species terms.
 
virtual void evalWalls (double t)
 Evaluate terms related to Walls.
 
virtual void evalSurfaces (double *LHS, double *RHS, double *sdot)
 Evaluate terms related to surface reactions.
 
virtual void evalSurfaces (double *RHS, double *sdot)
 
virtual void updateSurfaceState (double *y)
 Update the state of SurfPhase objects attached to this reactor.
 
virtual void updateConnected (bool updatePressure)
 Update the state information needed by connected reactors, flow devices, and reactor walls.
 
virtual void getSurfaceInitialConditions (double *y)
 Get initial conditions for SurfPhase objects attached to this reactor.
 
- Protected Member Functions inherited from ReactorBase
virtual void setThermo (ThermoPhase &thermo)
 Specify the mixture contained in the reactor.
 
virtual void setKinetics (Kinetics &kin)
 Specify the kinetics manager for the reactor.
 

Protected Attributes

const size_t m_sidx = 2
 const value for the species start index
 
- Protected Attributes inherited from Reactor
Kineticsm_kin = nullptr
 Pointer to the homogeneous Kinetics object that handles the reactions.
 
double m_vdot = 0.0
 net rate of volume change from moving walls [m^3/s]
 
double m_Qdot = 0.0
 net heat transfer into the reactor, through walls [W]
 
double m_mass = 0.0
 total mass
 
vector< double > m_work
 
vector< double > m_sdot
 Production rates of gas phase species on surfaces [kmol/s].
 
vector< double > m_wdot
 Species net molar production rates.
 
vector< double > m_uk
 Species molar internal energies.
 
bool m_chem = false
 
bool m_energy = true
 
size_t m_nv = 0
 
size_t m_nv_surf
 
vector< double > m_advancelimits
 !< Number of variables associated with reactor surfaces
 
vector< SensitivityParameterm_sensParams
 
vector< Eigen::Triplet< double > > m_jac_trips
 Vector of triplets representing the jacobian.
 
- Protected Attributes inherited from ReactorBase
size_t m_nsp = 0
 Number of homogeneous species in the mixture.
 
ThermoPhasem_thermo = nullptr
 
double m_vol = 1.0
 Current volume of the reactor [m^3].
 
double m_enthalpy = 0.0
 Current specific enthalpy of the reactor [J/kg].
 
double m_intEnergy = 0.0
 Current internal energy of the reactor [J/kg].
 
double m_pressure = 0.0
 Current pressure in the reactor [Pa].
 
vector< double > m_state
 
vector< FlowDevice * > m_inlet
 
vector< FlowDevice * > m_outlet
 
vector< WallBase * > m_wall
 
vector< ReactorSurface * > m_surfaces
 
vector< int > m_lr
 Vector of length nWalls(), indicating whether this reactor is on the left (0) or right (1) of each wall.
 
string m_name
 Reactor name.
 
bool m_defaultNameSet = false
 true if default name has been previously set.
 
ReactorNetm_net = nullptr
 The ReactorNet that this reactor is part of.
 
shared_ptr< Solutionm_solution
 Composite thermo/kinetics/transport handler.
 

Member Function Documentation

◆ type()

string type ( ) const
inlineoverridevirtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Reimplemented from ReactorBase.

Definition at line 25 of file MoleReactor.h.

◆ initialize()

void initialize ( double  t0 = 0.0)
overridevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented from ReactorBase.

Definition at line 38 of file MoleReactor.cpp.

◆ getState()

void getState ( double *  y)
overridevirtual

Get the the current state of the reactor.

Parameters
[out]ystate vector representing the initial state of the reactor

Reimplemented from Reactor.

Definition at line 161 of file MoleReactor.cpp.

◆ updateState()

void updateState ( double *  y)
overridevirtual

Set the state of the reactor to correspond to the state vector y.

Reimplemented from Reactor.

Definition at line 180 of file MoleReactor.cpp.

◆ eval()

void eval ( double  t,
double *  LHS,
double *  RHS 
)
overridevirtual

Evaluate the reactor governing equations.

Called by ReactorNet::eval.

Parameters
[in]ttime.
[out]LHSpointer to start of vector of left-hand side coefficients for governing equations, length m_nv, default values 1
[out]RHSpointer to start of vector of right-hand side coefficients for governing equations, length m_nv, default values 0

Reimplemented from Reactor.

Definition at line 225 of file MoleReactor.cpp.

◆ componentIndex()

size_t componentIndex ( const string &  nm) const
overridevirtual

Return the index in the solution vector for this reactor of the component named nm.

Possible values for nm are "mass", "volume", "int_energy", the name of a homogeneous phase species, or the name of a surface species.

Reimplemented from Reactor.

Definition at line 284 of file MoleReactor.cpp.

◆ componentName()

string componentName ( size_t  k)
overridevirtual

Return the name of the solution component with index i.

See also
componentIndex()

Reimplemented from Reactor.

Definition at line 298 of file MoleReactor.cpp.

◆ addSurfaceJacobian()

void addSurfaceJacobian ( vector< Eigen::Triplet< double > > &  triplets)
protectedvirtual

For each surface in the reactor, update vector of triplets with all relevant surface jacobian derivatives of species with respect to species which are appropriately offset to align with the reactor's state vector.

Definition at line 85 of file MoleReactor.cpp.

◆ getMoles()

void getMoles ( double *  y)
protected

Get moles of the system from mass fractions stored by thermo object.

Parameters
yvector for moles to be put into

Definition at line 141 of file MoleReactor.cpp.

◆ setMassFromMoles()

void setMassFromMoles ( double *  y)
protected

Set internal mass variable based on moles given.

Parameters
yvector of moles of the system

Definition at line 151 of file MoleReactor.cpp.

◆ evalSurfaces()

void evalSurfaces ( double *  LHS,
double *  RHS,
double *  sdot 
)
overrideprotectedvirtual

Evaluate terms related to surface reactions.

Parameters
[out]LHSMultiplicative factor on the left hand side of ODE for surface species coverages
[out]RHSRight hand side of ODE for surface species coverages
[out]sdotarray of production rates of bulk phase species on surfaces [kmol/s]

Reimplemented from Reactor.

Definition at line 61 of file MoleReactor.cpp.

◆ updateSurfaceState()

void updateSurfaceState ( double *  y)
overrideprotectedvirtual

Update the state of SurfPhase objects attached to this reactor.

Reimplemented from Reactor.

Definition at line 44 of file MoleReactor.cpp.

◆ getSurfaceInitialConditions()

void getSurfaceInitialConditions ( double *  y)
overrideprotectedvirtual

Get initial conditions for SurfPhase objects attached to this reactor.

Reimplemented from Reactor.

Definition at line 21 of file MoleReactor.cpp.

◆ Reactor()

Reactor ( shared_ptr< Solution sol,
const string &  name = "(none)" 
)

Definition at line 49 of file Reactor.cpp.

Member Data Documentation

◆ m_sidx

const size_t m_sidx = 2
protected

const value for the species start index

Definition at line 62 of file MoleReactor.h.


The documentation for this class was generated from the following files: