IdealGasMoleReactor is a class for ideal gas constant-volume reactors which use a state of moles. More...
#include <IdealGasMoleReactor.h>
IdealGasMoleReactor is a class for ideal gas constant-volume reactors which use a state of moles.
Definition at line 20 of file IdealGasMoleReactor.h.
Public Member Functions | |
| string | type () const override |
| String indicating the reactor model implemented. | |
| 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. | |
| double | upperBound (size_t k) const override |
| Get the upper bound on the k-th component of the local state vector. | |
| double | lowerBound (size_t k) const override |
| Get the lower bound on the k-th component of the local state vector. | |
| vector< size_t > | initializeSteady () override |
| Initialize the reactor before solving a steady-state problem. | |
| void | getState (span< double > y) override |
| Get the current state of the reactor. | |
| void | initialize (double t0=0.0) override |
| Initialize the reactor. | |
| void | eval (double t, span< double > LHS, span< double > RHS) override |
| Evaluate the reactor governing equations. | |
| void | evalSteady (double t, span< double > LHS, span< double > RHS) override |
| Evaluate the governing equations with modifications for the steady-state solver. | |
| void | updateState (span< const double > y) override |
| Set the state of the reactor to correspond to the state vector y. | |
| void | getJacobianElements (SparseTriplets &trips) override |
| Calculate an approximate Jacobian to accelerate preconditioned solvers. | |
| void | getJacobianScalingFactors (double &f_species, span< double > f_energy) override |
| Get scaling factors for the Jacobian matrix terms proportional to \( d\dot{n}_k/dC_j \). | |
| void | addPressureJacobian (SparseTriplets &trips, size_t row, double coeff, bool includeSpecies=true) const override |
| Add terms proportional to derivatives with respect to this reactor's pressure. | |
| void | addTemperatureJacobian (SparseTriplets &trips, size_t row, double coeff) const override |
| Add terms proportional to derivatives with respect to this reactor's temperature. | |
| void | addSpeciesMassFractionJacobian (SparseTriplets &trips, size_t row, size_t k, double coeff) const override |
| Add terms proportional to derivatives with respect to a species mass fraction. | |
| void | addEnthalpyJacobian (SparseTriplets &trips, size_t row, double coeff, bool includeComposition=true) const override |
| Add terms proportional to derivatives of this reactor's specific enthalpy. | |
| bool | preconditionerSupported () const override |
| Return a false if preconditioning is not supported or true otherwise. | |
| MoleReactor (shared_ptr< Solution > sol, const string &name="(none)") | |
| MoleReactor (shared_ptr< Solution > sol, bool clone, const string &name="(none)") | |
Public Member Functions inherited from MoleReactor | |
| MoleReactor (shared_ptr< Solution > sol, const string &name="(none)") | |
| MoleReactor (shared_ptr< Solution > sol, bool clone, const string &name="(none)") | |
| string | type () const override |
| String indicating the reactor model implemented. | |
| void | getState (span< double > y) override |
| Get the current state of the reactor. | |
| void | updateDefaultTolerances (span< double > atol, double baseAtol) override |
| Update default absolute tolerances based on this reactor's state variables. | |
| void | updateState (span< const double > y) override |
| Set the state of the reactor to correspond to the state vector y. | |
| void | eval (double t, span< double > LHS, span< 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. | |
| double | upperBound (size_t k) const override |
| Get the upper bound on the k-th component of the local state vector. | |
| double | lowerBound (size_t k) const override |
| Get the lower bound on the k-th component of the local state vector. | |
| void | resetBadValues (span< double > y) override |
| Reset physically or mathematically problematic values, such as negative species concentrations. | |
Public Member Functions inherited from Reactor | |
| Reactor (shared_ptr< Solution > sol, const string &name="(none)") | |
| Reactor (shared_ptr< Solution > sol, bool clone, 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. | |
| void | setInitialVolume (double vol) override |
| Set the initial reactor volume. | |
| void | setChemistryEnabled (bool cflag=true) override |
| Enable or disable changes in reactor composition due to chemical reactions. | |
| bool | chemistryEnabled () const override |
Returns true if changes in the reactor composition due to chemical reactions are enabled. | |
| void | setEnergyEnabled (bool eflag=true) override |
| Set the energy equation on or off. | |
| bool | energyEnabled () const override |
Returns true if solution of the energy equation is enabled. | |
| void | getState (span< double > y) override |
| Get the current state of the reactor. | |
| void | initialize (double t0=0.0) override |
| Initialize the reactor. | |
| void | eval (double t, span< double > LHS, span< double > RHS) override |
| Evaluate the reactor governing equations. | |
| void | evalSteady (double t, span< double > LHS, span< double > RHS) override |
| Evaluate the governing equations with modifications for the steady-state solver. | |
| vector< size_t > | initializeSteady () override |
| Initialize the reactor before solving a steady-state problem. | |
| void | updateState (span< const double > y) override |
| Set the state of the reactor to correspond to the state vector y. | |
| void | addSensitivityReaction (size_t rxn) override |
| Add a sensitivity parameter associated with the reaction number rxn | |
| void | addSensitivitySpeciesEnthalpy (size_t k) override |
| Add a sensitivity parameter associated with the enthalpy formation of species k. | |
| 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. | |
| double | upperBound (size_t k) const override |
| Get the upper bound on the k-th component of the local state vector. | |
| double | lowerBound (size_t k) const override |
| Get the lower bound on the k-th component of the local state vector. | |
| void | resetBadValues (span< double > y) override |
| Reset physically or mathematically problematic values, such as negative species concentrations. | |
| void | setAdvanceLimits (span< const double > limits) |
| Set absolute step size limits during advance. | |
| bool | hasAdvanceLimits () const |
| Check whether Reactor object uses advance limits. | |
| bool | getAdvanceLimits (span< 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 | |
| Eigen::SparseMatrix< double > | finiteDifferenceJacobian () |
| Calculate the reactor-specific Jacobian using a finite difference method. | |
| void | setDerivativeSettings (AnyMap &settings) override |
| Control terms included when calculating sparse Jacobian approximations. | |
| void | applySensitivity (span< const double > params) override |
| Set reaction rate multipliers based on the sensitivity variables in params. | |
| void | resetSensitivity (span< const double > params) override |
| Reset the reaction rate multipliers. | |
Public Member Functions inherited from ReactorBase | |
| ReactorBase (shared_ptr< Solution > sol, const string &name="(none)") | |
| Instantiate a ReactorBase object with Solution contents. | |
| ReactorBase (shared_ptr< Solution > sol, bool clone, 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. | |
| shared_ptr< Solution > | phase () |
| Access the Solution object used to represent the contents of this reactor. | |
| shared_ptr< const Solution > | phase () const |
| Access the Solution object used to represent the contents of this reactor. | |
| virtual bool | timeIsIndependent () const |
| Indicates whether the governing equations for this reactor are functions of time or a spatial variable. | |
| size_t | neq () |
| Number of equations (state variables) for this reactor. | |
| virtual void | syncState () |
| Set the state of the reactor to the associated ThermoPhase object. | |
| virtual void | updateConnected (bool updatePressure) |
| Update state information needed by connected reactors, flow devices, and walls. | |
| 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. | |
| size_t | offset () const |
| Get the starting offset for this reactor's state variables within the global state vector of the ReactorNet. | |
| void | setOffset (size_t offset) |
| Set the starting offset for this reactor's state variables within the global state vector of the ReactorNet. | |
| size_t | speciesOffset () const |
| Offset of the first species in the local state vector. | |
| virtual void | getJacobianScalingFactors (double &f_species, span< double > f_energy) |
| Get scaling factors for the Jacobian matrix terms proportional to \( d\dot{n}_k/dC_j \). | |
| virtual void | addSensitivityReaction (size_t rxn) |
| Add a sensitivity parameter associated with the reaction number rxn | |
| virtual size_t | nSensParams () const |
| Number of sensitivity parameters associated with this reactor. | |
| virtual double | area () const |
| Returns an area associated with a reactor [m²]. | |
| virtual void | setArea (double a) |
| Set an area associated with a reactor [m²]. | |
| virtual void | addInlet (FlowDevice &inlet) |
| Connect an inlet FlowDevice to this reactor. | |
| virtual 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. | |
| virtual 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) |
| Add a ReactorSurface object to a Reactor object. | |
| ReactorSurface * | surface (size_t n) |
| Return a reference to the n-th ReactorSurface connected to this reactor. | |
| virtual size_t | nSurfs () const |
| Return the number of surfaces in a reactor. | |
| span< const double > | surfaceProductionRates () const |
| Production rates on surfaces. | |
| void | setAbsoluteTolerances (span< const double > atol) |
| Set absolute tolerances for this reactor's state variables. | |
| bool | getAbsoluteTolerances (span< double > atol) const |
| Get the absolute tolerances set for this reactor's state variables. | |
| void | clearAbsoluteTolerances () |
| Clear user-specified absolute tolerances for this reactor. | |
| bool | hasUserTolerances () const |
Returns true if user-specified absolute tolerances are set for this reactor. | |
| virtual void | getStateDae (span< double > y, span< double > ydot) |
| Get the current state and derivative vector of the reactor for a DAE solver. | |
| virtual void | evalDae (double t, span< const double > y, span< const double > ydot, span< double > residual) |
| Evaluate the reactor governing equations. | |
| virtual void | getConstraints (span< double > constraints) |
| Given a vector of length neq(), mark which variables should be considered algebraic constraints. | |
| virtual Eigen::SparseMatrix< double > | jacobian () |
| Calculate the Jacobian of a specific reactor specialization. | |
| 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 | pressure () const |
| Returns the current pressure (Pa) of the reactor. | |
| double | mass () const |
| Returns the mass (kg) of the reactor's contents. | |
| span< 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 Attributes | |
| vector< double > | m_uk |
| Species molar internal energies. | |
| double | m_TotalCv |
| Total heat capacity ( \( m c_v \)) [J/K]. | |
| double | m_initialVolume |
| Initial volume [m³]; used for steady-state calculations. | |
| double | m_initialTemperature |
| Initial temperature [K]; used for steady-state calculations. | |
Protected Attributes inherited from MoleReactor | |
| 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] | |
| vector< double > | m_wdot |
| Species net molar production rates. | |
| vector< double > | m_uk |
| Species molar internal energies. | |
| vector< double > | m_sdot |
| Total production rate of bulk phase species on surfaces [kmol/s]. | |
| bool | m_chem = false |
| bool | m_energy = true |
| bool | m_jac_skip_flow_devices = false |
| Omit flow-device terms from the sparse Jacobian. | |
| bool | m_jac_skip_walls = false |
| Omit wall terms from the sparse Jacobian. | |
| bool | m_jac_skip_connector_composition_dependence = false |
| Omit flow composition derivatives, which can add dense connector blocks. | |
| bool | m_jac_skip_connector_pressure_composition_dependence = false |
| Omit species terms in pressure derivatives, which can add fill-in. | |
| vector< double > | m_advancelimits |
| Advance step limit. | |
| double | m_initialVolume |
| Initial volume [m³]; used for steady-state calculations. | |
Protected Attributes inherited from ReactorBase | |
| size_t | m_nsp = 0 |
| Number of homogeneous species in the mixture. | |
| ThermoPhase * | m_thermo = nullptr |
| double | m_vol = 0.0 |
| Current volume of the reactor [m^3]. | |
| double | m_mass = 0.0 |
| Current mass of the reactor [kg]. | |
| double | m_enthalpy = 0.0 |
| Current specific enthalpy 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< double > | m_sdot |
| species production rates on 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. | |
| size_t | m_nv = 0 |
| Number of state variables for this reactor. | |
| ReactorNet * | m_net = nullptr |
| The ReactorNet that this reactor is part of. | |
| size_t | m_offset = 0 |
| Offset into global ReactorNet state vector. | |
| vector< double > | m_userAtol |
| User-specified absolute tolerances for this reactor's state variables. | |
| shared_ptr< Solution > | m_solution |
| Composite thermo/kinetics/transport handler. | |
| vector< SensitivityParameter > | m_sensParams |
Additional Inherited Members | |
Protected Member Functions inherited from MoleReactor | |
| void | getMoles (span< double > y) |
| Get moles of the system from mass fractions stored by thermo object. | |
| void | setMassFromMoles (span< const double > y) |
| Set internal mass variable based on moles given. | |
Protected Member Functions inherited from Reactor | |
| void | updateSurfaceProductionRates () |
| Update m_sdot to reflect current production rates of bulk phase species due to reactions on adjacent surfaces. | |
| void | evalWalls (double t) override |
| Evaluate terms related to Walls. | |
Protected Member Functions inherited from ReactorBase | |
| ReactorBase (const string &name="(none)") | |
| bool | isJacobianLocalRow (size_t row) const |
| Check whether a global Jacobian row belongs to this reactor. | |
|
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 IdealGasMoleReactor.h.
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overridevirtual |
Return the index in the solution vector for this reactor of the component named nm.
Reimplemented from ReactorBase.
Definition at line 37 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Return the name of the solution component with index i.
Reimplemented from ReactorBase.
Definition at line 53 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Get the upper bound on the k-th component of the local state vector.
Reimplemented from ReactorBase.
Definition at line 68 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Get the lower bound on the k-th component of the local state vector.
Reimplemented from ReactorBase.
Definition at line 77 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Initialize the reactor before solving a steady-state problem.
This method is responsible for storing the initial value for any algebraic constraints and returning the indices of those constraints.
steadyConstraints in Cantera 4.0. Reimplemented from ReactorBase.
Definition at line 86 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Get the current state of the reactor.
| [out] | y | state vector representing the initial state of the reactor |
Reimplemented from ReactorBase.
Definition at line 22 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Initialize the reactor.
Called automatically by ReactorNet::initialize.
Reimplemented from ReactorBase.
Definition at line 62 of file IdealGasMoleReactor.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 ReactorBase.
Definition at line 116 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Evaluate the governing equations with modifications for the steady-state solver.
This method calls the standard eval() method then modifies elements of RHS that correspond to algebraic constraints.
Reimplemented from ReactorBase.
Definition at line 174 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Set the state of the reactor to correspond to the state vector y.
Reimplemented from ReactorBase.
Definition at line 97 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Calculate an approximate Jacobian to accelerate preconditioned solvers.
Neglects derivatives with respect to mole fractions that would generate a fully-dense Jacobian. Connector terms are included for supported flow devices and walls, subject to derivative settings that control sparse approximations.
Reimplemented from ReactorBase.
Definition at line 183 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Get scaling factors for the Jacobian matrix terms proportional to \( d\dot{n}_k/dC_j \).
Used to determine contribution of surface phases to the Jacobian.
| f_species | Scaling factor for derivatives appearing in the species equations. Equal to $1/V$. |
| f_energy | Scaling factor for each species term appearing in the energy equation. |
Reimplemented from ReactorBase.
Definition at line 308 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Add terms proportional to derivatives with respect to this reactor's pressure.
This method is used by connectors to apply the chain rule. For example, a valve may know a row contribution as coeff * d(mdot)/d(P_in - P_out), while the reactor knows how its pressure depends on its own state variables. Calling this method appends all entries coeff * dP/dy_j for this reactor's state variables y_j.
| [in,out] | trips | Sparse Jacobian entries. Implementations append entries using global row and column indices in the reactor network. |
| row | Global row index receiving these chain-rule terms. This may be a row belonging to another reactor when a connector creates cross-reactor coupling. | |
| coeff | Multiplicative factor applied to dP/dy_j. | |
| includeSpecies | Include pressure derivatives with respect to species state variables. These terms may be dense for mole reactors and are controlled by preconditioner sparsity settings. |
Reimplemented from ReactorBase.
Definition at line 317 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Add terms proportional to derivatives with respect to this reactor's temperature.
This method is used by connectors to apply the chain rule. Calling this method appends all entries coeff * dT/dy_j for this reactor's state variables y_j.
| [in,out] | trips | Sparse Jacobian entries. Implementations append entries using global row and column indices in the reactor network. |
| row | Global row index receiving these chain-rule terms. This may be a row belonging to another reactor when a connector creates cross-reactor coupling. | |
| coeff | Multiplicative factor applied to dT/dy_j. |
Reimplemented from ReactorBase.
Definition at line 363 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Add terms proportional to derivatives with respect to a species mass fraction.
Flow devices transport species according to upstream mass fractions. This method lets a connector request chain-rule entries for coeff * dY_k/dy_j while the reactor implementation handles how Y_k depends on its native state variables, such as species moles.
| [in,out] | trips | Sparse Jacobian entries. Implementations append entries using global row and column indices in the reactor network. |
| row | Global row index receiving these chain-rule terms. This may be a row belonging to another reactor when a connector creates cross-reactor coupling. | |
| k | Species index in this reactor's phase. | |
| coeff | Multiplicative factor applied to dY_k/dy_j. |
Reimplemented from ReactorBase.
Definition at line 374 of file IdealGasMoleReactor.cpp.
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overridevirtual |
Add terms proportional to derivatives of this reactor's specific enthalpy.
This method is used by flow device connectors to apply the chain rule for inlet enthalpy contributions. It appends entries coeff * dh/dy_j for this reactor's state variables y_j. The temperature contribution is coeff * cp_mass; the optional composition contribution adds one entry per species.
| [in,out] | trips | Sparse Jacobian entries. Implementations append entries using global row and column indices in the reactor network. |
| row | Global row index receiving these chain-rule terms. This may be a row belonging to another reactor when the inlet energy source is cross-reactor. | |
| coeff | Multiplicative factor applied to dh/dy_j. | |
| includeComposition | Include derivatives of specific enthalpy with respect to species state variables. These terms may be dense and are controlled by preconditioner sparsity settings. |
Reimplemented from ReactorBase.
Definition at line 345 of file IdealGasMoleReactor.cpp.
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inlineoverridevirtual |
Return a false if preconditioning is not supported or true otherwise.
Reimplemented from ReactorBase.
Definition at line 60 of file IdealGasMoleReactor.h.
| MoleReactor | ( | shared_ptr< Solution > | sol, |
| const string & | name = "(none)" |
||
| ) |
Definition at line 23 of file MoleReactor.cpp.
| MoleReactor | ( | shared_ptr< Solution > | sol, |
| bool | clone, | ||
| const string & | name = "(none)" |
||
| ) |
Definition at line 24 of file MoleReactor.cpp.
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protected |
Species molar internal energies.
Definition at line 63 of file IdealGasMoleReactor.h.
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protected |
Total heat capacity ( \( m c_v \)) [J/K].
Definition at line 64 of file IdealGasMoleReactor.h.
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protected |
Initial volume [m³]; used for steady-state calculations.
Definition at line 67 of file IdealGasMoleReactor.h.
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protected |
Initial temperature [K]; used for steady-state calculations.
Definition at line 70 of file IdealGasMoleReactor.h.