MoleReactor is meant to serve the same purpose as the reactor class but with a state vector composed of moles. More...
#include <MoleReactor.h>
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.
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 | |
ReactorBase & | operator= (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. | |
ThermoPhase & | contents () |
return a reference to the contents. | |
const ThermoPhase & | contents () 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. | |
ReactorNet & | network () |
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. | |
FlowDevice & | inlet (size_t n=0) |
Return a reference to the n-th inlet FlowDevice connected to this reactor. | |
FlowDevice & | outlet (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. | |
WallBase & | wall (size_t n) |
Return a reference to the n-th Wall connected to this reactor. | |
virtual void | addSurface (ReactorSurface *surf) |
ReactorSurface * | surface (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 | |
Kinetics * | m_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< SensitivityParameter > | m_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. | |
ThermoPhase * | m_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. | |
ReactorNet * | m_net = nullptr |
The ReactorNet that this reactor is part of. | |
shared_ptr< Solution > | m_solution |
Composite thermo/kinetics/transport handler. | |
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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.
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overridevirtual |
Initialize the reactor.
Called automatically by ReactorNet::initialize.
Reimplemented from ReactorBase.
Definition at line 38 of file MoleReactor.cpp.
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overridevirtual |
Get the the current state of the reactor.
[out] | y | state vector representing the initial state of the reactor |
Reimplemented from Reactor.
Definition at line 161 of file MoleReactor.cpp.
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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.
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overridevirtual |
Evaluate the reactor governing equations.
Called by ReactorNet::eval.
[in] | t | time. |
[out] | LHS | pointer to start of vector of left-hand side coefficients for governing equations, length m_nv, default values 1 |
[out] | RHS | pointer 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.
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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.
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overridevirtual |
Return the name of the solution component with index i.
Reimplemented from Reactor.
Definition at line 298 of file MoleReactor.cpp.
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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.
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protected |
Get moles of the system from mass fractions stored by thermo object.
y | vector for moles to be put into |
Definition at line 141 of file MoleReactor.cpp.
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protected |
Set internal mass variable based on moles given.
y | vector of moles of the system |
Definition at line 151 of file MoleReactor.cpp.
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overrideprotectedvirtual |
Evaluate terms related to surface reactions.
[out] | LHS | Multiplicative factor on the left hand side of ODE for surface species coverages |
[out] | RHS | Right hand side of ODE for surface species coverages |
[out] | sdot | array of production rates of bulk phase species on surfaces [kmol/s] |
Reimplemented from Reactor.
Definition at line 61 of file MoleReactor.cpp.
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overrideprotectedvirtual |
Update the state of SurfPhase objects attached to this reactor.
Reimplemented from Reactor.
Definition at line 44 of file MoleReactor.cpp.
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overrideprotectedvirtual |
Get initial conditions for SurfPhase objects attached to this reactor.
Reimplemented from Reactor.
Definition at line 21 of file MoleReactor.cpp.
Definition at line 49 of file Reactor.cpp.
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protected |
const value for the species start index
Definition at line 62 of file MoleReactor.h.