Base class for reactor objects. More...

#include <ReactorBase.h>

Inheritance diagram for ReactorBase:

Detailed Description

Base class for reactor objects.

Allows using any substance model, with arbitrary inflow, outflow, heat loss/gain, surface chemistry, and volume change, whenever defined.

Definition at line 50 of file ReactorBase.h.

Public Member Functions
	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.

Methods to set up a simulation
virtual void	setInitialVolume (double vol)
	Set the initial reactor volume.

virtual double	area () const
	Returns an area associated with a reactor [m²].

virtual void	evalWalls (double t)
	Evaluate contributions from walls connected to this reactor.

virtual void	setArea (double a)
	Set an area associated with a reactor [m²].

virtual bool	chemistryEnabled () const
	Returns `true` if changes in the reactor composition due to chemical reactions are enabled.

virtual void	setChemistryEnabled (bool cflag=true)
	Enable or disable changes in reactor composition due to chemical reactions.

virtual bool	energyEnabled () const
	Returns `true` if solution of the energy equation is enabled.

virtual void	setEnergyEnabled (bool eflag=true)
	Set the energy equation on or off.

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.

virtual void	initialize (double t0=0.0)
	Initialize the reactor.

virtual void	getState (span< double > y)
	Get the current state of the reactor.

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	updateDefaultTolerances (span< double > atol, double baseAtol)
	Update default absolute tolerances based on this reactor's state variables.

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	eval (double t, span< double > LHS, span< double > RHS)
	Evaluate the reactor governing equations.

virtual void	evalDae (double t, span< const double > y, span< const double > ydot, span< double > residual)
	Evaluate the reactor governing equations.

virtual void	evalSteady (double t, span< double > LHS, span< double > RHS)
	Evaluate the governing equations with modifications for the steady-state solver.

virtual void	getConstraints (span< double > constraints)
	Given a vector of length neq(), mark which variables should be considered algebraic constraints.

virtual vector< size_t >	initializeSteady ()
	Initialize the reactor before solving a steady-state problem.

virtual void	updateState (span< const double > y)
	Set the state of the reactor to correspond to the state vector y.

virtual void	addSensitivitySpeciesEnthalpy (size_t k)
	Add a sensitivity parameter associated with the enthalpy formation of species k.

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.

virtual double	upperBound (size_t k) const
	Get the upper bound on the k-th component of the local state vector.

virtual double	lowerBound (size_t k) const
	Get the lower bound on the k-th component of the local state vector.

virtual void	resetBadValues (span< double > y)
	Reset physically or mathematically problematic values, such as negative species concentrations.

virtual void	getJacobianElements (SparseTriplets &trips)
	Get Jacobian elements for this reactor within the full reactor network.

virtual void	addPressureJacobian (SparseTriplets &trips, size_t row, double coeff, bool includeSpecies=true) const
	Add terms proportional to derivatives with respect to this reactor's pressure.

virtual void	addTemperatureJacobian (SparseTriplets &trips, size_t row, double coeff) const
	Add terms proportional to derivatives with respect to this reactor's temperature.

virtual void	addSpeciesMassFractionJacobian (SparseTriplets &trips, size_t row, size_t k, double coeff) const
	Add terms proportional to derivatives with respect to a species mass fraction.

virtual void	addEnthalpyJacobian (SparseTriplets &trips, size_t row, double coeff, bool includeComposition=true) const
	Add terms proportional to derivatives of this reactor's specific enthalpy.

virtual Eigen::SparseMatrix< double >	jacobian ()
	Calculate the Jacobian of a specific reactor specialization.

virtual void	setDerivativeSettings (AnyMap &settings)
	Use this to set the kinetics objects derivative settings.

virtual void	applySensitivity (span< const double > params)
	Set reaction rate multipliers based on the sensitivity variables in params.

virtual void	resetSensitivity (span< const double > params)
	Reset the reaction rate multipliers.

virtual bool	preconditionerSupported () const
	Return a false if preconditioning is not supported or true otherwise.

Solution components
The values returned are those after the last call to ReactorNet::advance or ReactorNet::step.
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 Member Functions
	ReactorBase (const string &name="(none)")

bool	isJacobianLocalRow (size_t row) const
	Check whether a global Jacobian row belongs to this reactor.

Protected Attributes
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

Constructor & Destructor Documentation

◆ ReactorBase() [1/3]

ReactorBase	(	shared_ptr< Solution >	sol,
		const string &	name = `"(none)"`
	)

Instantiate a ReactorBase object with Solution contents.

Parameters

sol	Solution object to be set.
name	Name of the reactor.

Since: New in Cantera 3.1.

Definition at line 23 of file ReactorBase.cpp.

◆ ReactorBase() [2/3]

ReactorBase	(	shared_ptr< Solution >	sol,
		bool	clone,
		const string &	name = `"(none)"`
	)

Instantiate a ReactorBase object with Solution contents.

Parameters

sol	Solution object representing the contents of this reactor
clone	Determines whether to clone `sol` so that the internal state of this reactor is independent of the original Solution object and any Solution objects used by other reactors in the network.
name	Name of the reactor.

Since: Added the clone argument in Cantera 3.2. If not specified, the default behavior in Cantera 3.2 is not to clone the Solution object. This will change after Cantera 3.2 to default to true.

Definition at line 28 of file ReactorBase.cpp.

◆ ~ReactorBase()

~ReactorBase ( )

virtual

Definition at line 47 of file ReactorBase.cpp.

◆ ReactorBase() [3/3]

ReactorBase ( const string & name = "(none)" )

explicitprotected

Definition at line 19 of file ReactorBase.cpp.

Member Function Documentation

◆ type()

virtual string type ( ) const

inlinevirtual

String indicating the reactor model implemented.

Usually corresponds to the name of the derived class.

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, ReactorSurface, MoleReactorSurface, FlowReactorSurface, and Reservoir.

Definition at line 76 of file ReactorBase.h.

◆ name()

string name ( ) const

inline

Return the name of this reactor.

Definition at line 81 of file ReactorBase.h.

◆ setName()

void setName ( const string & name )

inline

Set the name of this reactor.

Definition at line 86 of file ReactorBase.h.

◆ setDefaultName()

bool setDefaultName ( map< string, int > & counts )

Set the default name of a reactor. Returns false if it was previously set.

Definition at line 54 of file ReactorBase.cpp.

◆ phase() [1/2]

shared_ptr< Solution > phase ( )

inline

Access the Solution object used to represent the contents of this reactor.

Since: New in Cantera 3.2

Definition at line 95 of file ReactorBase.h.

◆ phase() [2/2]

shared_ptr< const Solution > phase ( ) const

inline

Access the Solution object used to represent the contents of this reactor.

Since: New in Cantera 3.2

Definition at line 99 of file ReactorBase.h.

◆ timeIsIndependent()

virtual bool timeIsIndependent ( ) const

inlinevirtual

Indicates whether the governing equations for this reactor are functions of time or a spatial variable.

All reactors in a network must have the same value.

Reimplemented in FlowReactor, and FlowReactorSurface.

Definition at line 103 of file ReactorBase.h.

◆ neq()

size_t neq ( )

inline

Number of equations (state variables) for this reactor.

Definition at line 108 of file ReactorBase.h.

◆ setInitialVolume()

virtual void setInitialVolume ( double vol )

inlinevirtual

Set the initial reactor volume.

Reimplemented in Reactor.

Definition at line 116 of file ReactorBase.h.

◆ area()

virtual double area ( ) const

inlinevirtual

Returns an area associated with a reactor [m²].

Examples: surface area of ReactorSurface or cross section area of FlowReactor.

Reimplemented in FlowReactor, ReactorSurface, and FlowReactorSurface.

Definition at line 123 of file ReactorBase.h.

◆ evalWalls()

virtual void evalWalls ( double t )

inlinevirtual

Evaluate contributions from walls connected to this reactor.

Reimplemented in Reactor.

Definition at line 129 of file ReactorBase.h.

◆ setArea()

virtual void setArea ( double a )

inlinevirtual

Set an area associated with a reactor [m²].

Examples: surface area of ReactorSurface or cross section area of FlowReactor.

Reimplemented in ReactorSurface, FlowReactorSurface, and FlowReactor.

Definition at line 136 of file ReactorBase.h.

◆ chemistryEnabled()

virtual bool chemistryEnabled ( ) const

inlinevirtual

Returns true if changes in the reactor composition due to chemical reactions are enabled.

Since: New in Cantera 3.2.

Reimplemented in Reactor.

Definition at line 144 of file ReactorBase.h.

◆ setChemistryEnabled()

virtual void setChemistryEnabled ( bool cflag = true )

inlinevirtual

Enable or disable changes in reactor composition due to chemical reactions.

Since: New in Cantera 3.2.

Reimplemented in Reactor.

Definition at line 151 of file ReactorBase.h.

◆ energyEnabled()

virtual bool energyEnabled ( ) const

inlinevirtual

Returns true if solution of the energy equation is enabled.

Since: New in Cantera 3.2.

Reimplemented in Reactor.

Definition at line 158 of file ReactorBase.h.

◆ setEnergyEnabled()

virtual void setEnergyEnabled ( bool eflag = true )

inlinevirtual

Set the energy equation on or off.

Since: New in Cantera 3.2.

Reimplemented in Reactor.

Definition at line 165 of file ReactorBase.h.

◆ addInlet()

void addInlet ( FlowDevice & inlet )

virtual

Connect an inlet FlowDevice to this reactor.

Reimplemented in ReactorSurface.

Definition at line 67 of file ReactorBase.cpp.

◆ addOutlet()

void addOutlet ( FlowDevice & outlet )

virtual

Connect an outlet FlowDevice to this reactor.

Reimplemented in ReactorSurface.

Definition at line 77 of file ReactorBase.cpp.

◆ inlet()

FlowDevice & inlet ( size_t n = 0 )

Return a reference to the n-th inlet FlowDevice connected to this reactor.

Definition at line 252 of file ReactorBase.cpp.

◆ outlet()

FlowDevice & outlet ( size_t n = 0 )

Return a reference to the n-th outlet FlowDevice connected to this reactor.

Definition at line 256 of file ReactorBase.cpp.

◆ nInlets()

size_t nInlets ( )

inline

Return the number of inlet FlowDevice objects connected to this reactor.

Definition at line 183 of file ReactorBase.h.

◆ nOutlets()

size_t nOutlets ( )

inline

Return the number of outlet FlowDevice objects connected to this reactor.

Definition at line 188 of file ReactorBase.h.

◆ nWalls()

size_t nWalls ( )

inline

Return the number of Wall objects connected to this reactor.

Definition at line 193 of file ReactorBase.h.

◆ addWall()

void addWall	(	WallBase &	w,
		int	lr
	)

virtual

Insert a Wall between this reactor and another reactor.

lr = 0 if this reactor is to the left of the wall and lr = 1 if this reactor is to the right of the wall. This method is called automatically for both the left and right reactors by WallBase::install.

Reimplemented in ReactorSurface.

Definition at line 87 of file ReactorBase.cpp.

◆ wall()

WallBase & wall ( size_t n )

Return a reference to the n-th Wall connected to this reactor.

Definition at line 102 of file ReactorBase.cpp.

◆ addSurface()

void addSurface ( ReactorSurface * surf )

virtual

Add a ReactorSurface object to a Reactor object.

Attention: This method should generally not be called directly by users. Reactor and ReactorSurface objects should be connected by providing adjacent reactors to the newReactorSurface factory function.

Reimplemented in ReactorSurface.

Definition at line 107 of file ReactorBase.cpp.

◆ surface()

ReactorSurface * surface ( size_t n )

Return a reference to the n-th ReactorSurface connected to this reactor.

Definition at line 119 of file ReactorBase.cpp.

◆ nSurfs()

virtual size_t nSurfs ( ) const

inlinevirtual

Return the number of surfaces in a reactor.

Definition at line 218 of file ReactorBase.h.

◆ surfaceProductionRates()

span< const double > surfaceProductionRates ( ) const

inline

Production rates on surfaces.

For bulk reactors, this contains the total production rates [kmol/s] of bulk phase species due to reactions on all adjacent species.

For surfaces, this contains the production rates [kmol/m²/s] of species on the surface and all adjacent phases, in the order defined by the InterfaceKinetics object.

Definition at line 230 of file ReactorBase.h.

◆ initialize()

virtual void initialize ( double t0 = 0.0 )

inlinevirtual

Initialize the reactor.

Called automatically by ReactorNet::initialize.

Reimplemented in IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, Reactor, ReactorSurface, MoleReactorSurface, and Reservoir.

Definition at line 237 of file ReactorBase.h.

◆ getState()

virtual void getState ( span< double > y )

inlinevirtual

Get the current state of the reactor.

Parameters

[out] y state vector representing the initial state of the reactor

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, ReactorSurface, and MoleReactorSurface.

Definition at line 245 of file ReactorBase.h.

◆ setAbsoluteTolerances()

void setAbsoluteTolerances ( span< const double > atol )

Set absolute tolerances for this reactor's state variables.

Parameters

atol	User-specified absolute tolerances. The length must be equal to neq(), and entries are ordered according to componentName().

ReactorNet uses these values for this reactor's portion of the state vector instead of the network-level scalar absolute tolerance or reactor-specific default tolerances.

Since: New in Cantera 4.0.

Definition at line 146 of file ReactorBase.cpp.

◆ getAbsoluteTolerances()

bool getAbsoluteTolerances ( span< double > atol ) const

Get the absolute tolerances set for this reactor's state variables.

Parameters

[out] atol User-specified absolute tolerances. The length must be equal to neq().

Returns: true if user-specified absolute tolerances are set for this reactor; false otherwise.

Since: New in Cantera 4.0.

Definition at line 158 of file ReactorBase.cpp.

◆ clearAbsoluteTolerances()

void clearAbsoluteTolerances ( )

Clear user-specified absolute tolerances for this reactor.

Since: New in Cantera 4.0.

Definition at line 171 of file ReactorBase.cpp.

◆ hasUserTolerances()

bool hasUserTolerances ( ) const

inline

Returns true if user-specified absolute tolerances are set for this reactor.

Since: New in Cantera 4.0.

Definition at line 276 of file ReactorBase.h.

◆ updateDefaultTolerances()

virtual void updateDefaultTolerances	(	span< double >	atol,
		double	baseAtol
	)

inlinevirtual

Update default absolute tolerances based on this reactor's state variables.

Parameters

[in,out]	atol	Mutable slice of ReactorNet's absolute tolerance vector for this reactor. The length is neq(), and entries are ordered according to componentName(). On entry, all values are set to baseAtol.
	baseAtol	The network-level scalar default absolute tolerance.

ReactorNet calls this hook only when neither this reactor nor the network has user-specified absolute tolerances.

Since: New in Cantera 4.0.

Reimplemented in MoleReactor, and MoleReactorSurface.

Definition at line 290 of file ReactorBase.h.

◆ getStateDae()

virtual void getStateDae	(	span< double >	y,
		span< double >	ydot
	)

inlinevirtual

Get the current state and derivative vector of the reactor for a DAE solver.

Parameters

[out]	y	state vector representing the initial state of the reactor
[out]	ydot	state vector representing the initial derivatives of the reactor

Reimplemented in FlowReactor, and FlowReactorSurface.

Definition at line 298 of file ReactorBase.h.

◆ eval()

virtual void eval	(	double	t,
		span< double >	LHS,
		span< double >	RHS
	)

inlinevirtual

Evaluate the reactor governing equations.

Called by ReactorNet::eval.

Parameters

[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 in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, ReactorSurface, and MoleReactorSurface.

Definition at line 308 of file ReactorBase.h.

◆ evalDae()

virtual void evalDae	(	double	t,
		span< const double >	y,
		span< const double >	ydot,
		span< double >	residual
	)

inlinevirtual

Evaluate the reactor governing equations.

Called by ReactorNet::eval.

Parameters

[in]	t	time.
[in]	y	solution vector, length neq()
[in]	ydot	rate of change of solution vector, length neq()
[out]	residual	residuals vector, length neq()

Reimplemented in FlowReactor, and FlowReactorSurface.

Definition at line 319 of file ReactorBase.h.

◆ evalSteady()

virtual void evalSteady	(	double	t,
		span< double >	LHS,
		span< double >	RHS
	)

inlinevirtual

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.

Since: New in Cantera 4.0.

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, Reactor, ReactorSurface, and MoleReactorSurface.

Definition at line 330 of file ReactorBase.h.

◆ getConstraints()

virtual void getConstraints ( span< double > constraints )

inlinevirtual

Given a vector of length neq(), mark which variables should be considered algebraic constraints.

Reimplemented in FlowReactor, and FlowReactorSurface.

Definition at line 337 of file ReactorBase.h.

◆ initializeSteady()

virtual vector< size_t > initializeSteady ( )

inlinevirtual

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.

Returns: Indices of equations that are algebraic constraints when solving the steady-state problem.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Since: New in Cantera 3.2. Renamed from steadyConstraints in Cantera 4.0.

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, Reactor, and ReactorSurface.

Definition at line 352 of file ReactorBase.h.

◆ updateState()

virtual void updateState ( span< const double > y )

inlinevirtual

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

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, ReactorSurface, and MoleReactorSurface.

Definition at line 357 of file ReactorBase.h.

◆ addSensitivitySpeciesEnthalpy()

virtual void addSensitivitySpeciesEnthalpy ( size_t k )

inlinevirtual

Add a sensitivity parameter associated with the enthalpy formation of species k.

Reimplemented in Reactor.

Definition at line 363 of file ReactorBase.h.

◆ componentIndex()

virtual size_t componentIndex ( const string & nm ) const

inlinevirtual

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

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, and ReactorSurface.

Definition at line 369 of file ReactorBase.h.

◆ componentName()

virtual string componentName ( size_t k )

inlinevirtual

Return the name of the solution component with index i.

See also: componentIndex()

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, FlowReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, and ReactorSurface.

Definition at line 375 of file ReactorBase.h.

◆ upperBound()

virtual double upperBound ( size_t k ) const

inlinevirtual

Get the upper bound on the k-th component of the local state vector.

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, ReactorSurface, and MoleReactorSurface.

Definition at line 380 of file ReactorBase.h.

◆ lowerBound()

virtual double lowerBound ( size_t k ) const

inlinevirtual

Get the lower bound on the k-th component of the local state vector.

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, IdealGasConstPressureMoleReactor, IdealGasConstPressureReactor, IdealGasMoleReactor, IdealGasReactor, MoleReactor, Reactor, ReactorSurface, and MoleReactorSurface.

Definition at line 385 of file ReactorBase.h.

◆ resetBadValues()

virtual void resetBadValues ( span< double > y )

inlinevirtual

Reset physically or mathematically problematic values, such as negative species concentrations.

Parameters

[in,out] y current state vector, to be updated; length neq()

Reimplemented in ConstPressureMoleReactor, ConstPressureReactor, MoleReactor, Reactor, ReactorSurface, and MoleReactorSurface.

Definition at line 392 of file ReactorBase.h.

◆ getJacobianElements()

virtual void getJacobianElements ( SparseTriplets & trips )

inlinevirtual

Get Jacobian elements for this reactor within the full reactor network.

Indices within trips are global indices within the full reactor network. The reactor is responsible for providing all elements of the Jacobian in the rows corresponding to its state variables, that is, all derivatives of its state variables with respect to all state variables in the network.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Reimplemented in IdealGasConstPressureMoleReactor, IdealGasMoleReactor, and MoleReactorSurface.

Definition at line 405 of file ReactorBase.h.

◆ addPressureJacobian()

virtual void addPressureJacobian	(	SparseTriplets &	trips,
		size_t	row,
		double	coeff,
		bool	includeSpecies = `true`
	)		const

inlinevirtual

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.

Parameters

[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.

Since: New in Cantera 4.0.

Reimplemented in IdealGasMoleReactor.

Definition at line 425 of file ReactorBase.h.

◆ addTemperatureJacobian()

virtual void addTemperatureJacobian	(	SparseTriplets &	trips,
		size_t	row,
		double	coeff
	)		const

inlinevirtual

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.

Parameters

[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`.

Since: New in Cantera 4.0.

Reimplemented in IdealGasConstPressureMoleReactor, and IdealGasMoleReactor.

Definition at line 441 of file ReactorBase.h.

◆ addSpeciesMassFractionJacobian()

virtual void addSpeciesMassFractionJacobian	(	SparseTriplets &	trips,
		size_t	row,
		size_t	k,
		double	coeff
	)		const

inlinevirtual

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.

Parameters

[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`.

Since: New in Cantera 4.0.

Reimplemented in IdealGasConstPressureMoleReactor, and IdealGasMoleReactor.

Definition at line 459 of file ReactorBase.h.

◆ addEnthalpyJacobian()

virtual void addEnthalpyJacobian	(	SparseTriplets &	trips,
		size_t	row,
		double	coeff,
		bool	includeComposition = `true`
	)		const

inlinevirtual

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.

Parameters

[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.

Since: New in Cantera 4.0.

Reimplemented in IdealGasConstPressureMoleReactor, and IdealGasMoleReactor.

Definition at line 478 of file ReactorBase.h.

◆ setDerivativeSettings()

virtual void setDerivativeSettings ( AnyMap & settings )

inlinevirtual

Use this to set the kinetics objects derivative settings.

Reimplemented in Reactor.

Definition at line 492 of file ReactorBase.h.

◆ applySensitivity()

virtual void applySensitivity ( span< const double > params )

inlinevirtual

Set reaction rate multipliers based on the sensitivity variables in params.

Reimplemented in Reactor, and ReactorSurface.

Definition at line 498 of file ReactorBase.h.

◆ resetSensitivity()

virtual void resetSensitivity ( span< const double > params )

inlinevirtual

Reset the reaction rate multipliers.

Reimplemented in Reactor, and ReactorSurface.

Definition at line 503 of file ReactorBase.h.

◆ preconditionerSupported()

virtual bool preconditionerSupported ( ) const

inlinevirtual

Return a false if preconditioning is not supported or true otherwise.

Warning: This method is an experimental part of the Cantera API and may be changed or removed without notice.

Since: New in Cantera 3.0

Reimplemented in IdealGasConstPressureMoleReactor, and IdealGasMoleReactor.

Definition at line 514 of file ReactorBase.h.

◆ syncState()

void syncState ( )

virtual

Set the state of the reactor to the associated ThermoPhase object.

This method will trigger integrator reinitialization.

Deprecated:: To be removed after Cantera 4.0. Use ReactorNet::reinitialize to indicate a change in state that requires integrator reinitialization.

Definition at line 136 of file ReactorBase.cpp.

◆ updateConnected()

void updateConnected ( bool updatePressure )

virtual

Update state information needed by connected reactors, flow devices, and walls.

Called from updateState() for normal reactor types, and from ReactorNet::updateState for Reservoir.

Parameters

updatePressure Indicates whether to update m_pressure. Should true for reactors where the pressure is a dependent property, calculated from the state, and false when the pressure is constant or an independent variable.

Definition at line 179 of file ReactorBase.cpp.

◆ residenceTime()

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.

Definition at line 223 of file ReactorBase.cpp.

◆ volume()

double volume ( ) const

inline

Returns the current volume (m^3) of the reactor.

Definition at line 546 of file ReactorBase.h.

◆ density()

double density ( ) const

Returns the current density (kg/m^3) of the reactor's contents.

Definition at line 232 of file ReactorBase.cpp.

◆ temperature()

double temperature ( ) const

Returns the current temperature (K) of the reactor's contents.

Definition at line 237 of file ReactorBase.cpp.

◆ enthalpy_mass()

double enthalpy_mass ( ) const

inline

Returns the current enthalpy (J/kg) of the reactor's contents.

Definition at line 557 of file ReactorBase.h.

◆ pressure()

double pressure ( ) const

inline

Returns the current pressure (Pa) of the reactor.

Definition at line 562 of file ReactorBase.h.

◆ mass()

double mass ( ) const

inline

Returns the mass (kg) of the reactor's contents.

Definition at line 567 of file ReactorBase.h.

◆ massFractions()

span< const double > massFractions ( ) const

Return the vector of species mass fractions.

Definition at line 242 of file ReactorBase.cpp.

◆ massFraction()

double massFraction ( size_t k ) const

Return the mass fraction of the k-th species.

Definition at line 247 of file ReactorBase.cpp.

◆ network()

ReactorNet & network ( )

The ReactorNet that this reactor belongs to.

Definition at line 204 of file ReactorBase.cpp.

◆ setNetwork()

void setNetwork ( ReactorNet * net )

Set the ReactorNet that this reactor belongs to.

Definition at line 214 of file ReactorBase.cpp.

◆ offset()

size_t offset ( ) const

inline

Get the starting offset for this reactor's state variables within the global state vector of the ReactorNet.

Definition at line 587 of file ReactorBase.h.

◆ setOffset()

void setOffset ( size_t offset )

inline

Set the starting offset for this reactor's state variables within the global state vector of the ReactorNet.

Definition at line 591 of file ReactorBase.h.

◆ speciesOffset()

size_t speciesOffset ( ) const

inline

Offset of the first species in the local state vector.

Definition at line 594 of file ReactorBase.h.

◆ getJacobianScalingFactors()

virtual void getJacobianScalingFactors	(	double &	f_species,
		span< double >	f_energy
	)

inlinevirtual

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.

Parameters

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 in IdealGasConstPressureMoleReactor, and IdealGasMoleReactor.

Definition at line 607 of file ReactorBase.h.

◆ addSensitivityReaction()

virtual void addSensitivityReaction ( size_t rxn )

inlinevirtual

Add a sensitivity parameter associated with the reaction number rxn

Reimplemented in Reactor, and ReactorSurface.

Definition at line 612 of file ReactorBase.h.

◆ nSensParams()

virtual size_t nSensParams ( ) const

inlinevirtual

Number of sensitivity parameters associated with this reactor.

Definition at line 617 of file ReactorBase.h.

◆ isJacobianLocalRow()

bool isJacobianLocalRow ( size_t row ) const

inlineprotected

Check whether a global Jacobian row belongs to this reactor.

Used by Jacobian helper methods when local rows are already covered by the reactor's own block approximation, while cross-reactor rows need explicit connector entries.

Definition at line 629 of file ReactorBase.h.

Member Data Documentation

◆ m_nsp

size_t m_nsp = 0

protected

Number of homogeneous species in the mixture.

Definition at line 634 of file ReactorBase.h.

◆ m_thermo

ThermoPhase* m_thermo = nullptr

protected

Definition at line 636 of file ReactorBase.h.

◆ m_vol

double m_vol = 0.0

protected

Current volume of the reactor [m^3].

Definition at line 637 of file ReactorBase.h.

◆ m_mass

double m_mass = 0.0

protected

Current mass of the reactor [kg].

Definition at line 638 of file ReactorBase.h.

◆ m_enthalpy

double m_enthalpy = 0.0

protected

Current specific enthalpy of the reactor [J/kg].

Definition at line 639 of file ReactorBase.h.

◆ m_pressure

double m_pressure = 0.0

protected

Current pressure in the reactor [Pa].

Definition at line 640 of file ReactorBase.h.

◆ m_state

vector<double> m_state

protected

Definition at line 641 of file ReactorBase.h.

◆ m_inlet

vector<FlowDevice*> m_inlet

protected

Definition at line 642 of file ReactorBase.h.

◆ m_outlet

vector<FlowDevice*> m_outlet

protected

Definition at line 642 of file ReactorBase.h.

◆ m_wall

vector<WallBase*> m_wall

protected

Definition at line 644 of file ReactorBase.h.

◆ m_surfaces

vector<ReactorSurface*> m_surfaces

protected

Definition at line 645 of file ReactorBase.h.

◆ m_sdot

vector<double> m_sdot

protected

species production rates on surfaces

Definition at line 646 of file ReactorBase.h.

◆ m_lr

vector<int> m_lr

protected

Vector of length nWalls(), indicating whether this reactor is on the left (0) or right (1) of each wall.

Definition at line 650 of file ReactorBase.h.

◆ m_name

string m_name

protected

Reactor name.

Definition at line 651 of file ReactorBase.h.

◆ m_defaultNameSet

bool m_defaultNameSet = false

protected

true if default name has been previously set.

Definition at line 652 of file ReactorBase.h.

◆ m_nv

size_t m_nv = 0

protected

Number of state variables for this reactor.

Definition at line 653 of file ReactorBase.h.

◆ m_net

ReactorNet* m_net = nullptr

protected

The ReactorNet that this reactor is part of.

Definition at line 655 of file ReactorBase.h.

◆ m_offset

size_t m_offset = 0

protected

Offset into global ReactorNet state vector.

Definition at line 656 of file ReactorBase.h.

◆ m_userAtol

vector<double> m_userAtol

protected

User-specified absolute tolerances for this reactor's state variables.

Definition at line 659 of file ReactorBase.h.

◆ m_solution

shared_ptr<Solution> m_solution

protected

Composite thermo/kinetics/transport handler.

Definition at line 662 of file ReactorBase.h.

◆ m_sensParams

vector<SensitivityParameter> m_sensParams

protected

Definition at line 665 of file ReactorBase.h.

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

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Constructor & Destructor Documentation

◆ ReactorBase() [1/3]

◆ ReactorBase() [2/3]

◆ ~ReactorBase()

◆ ReactorBase() [3/3]

Member Function Documentation

◆ type()

◆ name()

◆ setName()

◆ setDefaultName()

◆ phase() [1/2]

◆ phase() [2/2]

◆ timeIsIndependent()

◆ neq()

◆ setInitialVolume()

◆ area()

◆ evalWalls()

◆ setArea()

◆ chemistryEnabled()

◆ setChemistryEnabled()

◆ energyEnabled()

◆ setEnergyEnabled()

◆ addInlet()

◆ addOutlet()

◆ inlet()

◆ outlet()

◆ nInlets()

◆ nOutlets()

◆ nWalls()

◆ addWall()

◆ wall()

◆ addSurface()

◆ surface()

◆ nSurfs()

◆ surfaceProductionRates()

◆ initialize()

◆ getState()

◆ setAbsoluteTolerances()

◆ getAbsoluteTolerances()

◆ clearAbsoluteTolerances()

◆ hasUserTolerances()

◆ updateDefaultTolerances()

◆ getStateDae()

◆ eval()

◆ evalDae()

◆ evalSteady()

◆ getConstraints()

◆ initializeSteady()

◆ updateState()

◆ addSensitivitySpeciesEnthalpy()

◆ componentIndex()

◆ componentName()

◆ upperBound()

◆ lowerBound()

◆ resetBadValues()

◆ getJacobianElements()

◆ addPressureJacobian()

◆ addTemperatureJacobian()

◆ addSpeciesMassFractionJacobian()

◆ addEnthalpyJacobian()

◆ setDerivativeSettings()

◆ applySensitivity()

◆ resetSensitivity()

◆ preconditionerSupported()

◆ syncState()

◆ updateConnected()

◆ residenceTime()

◆ volume()

◆ density()

◆ temperature()

◆ enthalpy_mass()

◆ pressure()

◆ mass()

◆ massFractions()

◆ massFraction()

◆ network()