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:

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

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.

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] y state 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]	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.

◆ 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

y	vector 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

y	vector 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]	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.

◆ 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:

Detailed Description

Public Member Functions

Protected Member Functions

Protected Attributes

Member Function Documentation

◆ type()

◆ initialize()

◆ getState()

◆ updateState()

◆ eval()

◆ componentIndex()

◆ componentName()

◆ addSurfaceJacobian()

◆ getMoles()

◆ setMassFromMoles()

◆ evalSurfaces()

◆ updateSurfaceState()

◆ getSurfaceInitialConditions()

◆ Reactor()

Member Data Documentation

◆ m_sidx