A class representing a network of connected reactors. More...

#include <ReactorNet.h>

Inheritance diagram for ReactorNet:

Collaboration diagram for ReactorNet:

Public Member Functions
void	addReactor (Reactor &r)
	Add the reactor r to this reactor network. More...

void	addReactor (Reactor *r, bool iown=false)
	Add the reactor r to this reactor network. More...

Reactor &	reactor (int n)
	Return a reference to the n-th reactor in this network. More...

bool	verbose () const
	Returns `true` if verbose logging output is enabled. More...

void	setVerbose (bool v=true)
	Enable or disable verbose logging while setting up and integrating the reactor network. More...

Integrator &	integrator ()
	Return a reference to the integrator. More...

void	updateState (doublereal *y)
	Update the state of all the reactors in the network to correspond to the values in the solution vector y. More...

double	sensitivity (size_t k, size_t p)
	Return the sensitivity of the k-th solution component with respect to the p-th sensitivity parameter. More...

double	sensitivity (const std::string &component, size_t p, int reactor=0)
	Return the sensitivity of the component named component with respect to the p-th sensitivity parameter. More...

void	evalJacobian (doublereal t, doublereal y, doublereal ydot, doublereal p, Array2D j)
	Evaluate the Jacobian matrix for the reactor network. More...

virtual size_t	neq ()
	Number of equations. More...

virtual void	eval (doublereal t, doublereal y, doublereal ydot, doublereal *p)
	Evaluate the right-hand-side function. More...

virtual void	getInitialConditions (doublereal t0, size_t leny, doublereal *y)
	Fill the solution vector with the initial conditions at initial time t0. More...

virtual size_t	nparams ()
	Number of sensitivity parameters. More...

size_t	globalComponentIndex (const std::string &component, size_t reactor=0)
	Return the index corresponding to the component named component in the reactor with index reactor in the global state vector for the reactor network. More...

void	registerSensitivityReaction (void *reactor, size_t reactionIndex, const std::string &name, int leftright=0)
	Used by Reactor and Wall objects to register the addition of sensitivity reactions so that the ReactorNet can keep track of the order in which sensitivity parameters are added. More...

const std::string &	sensitivityParameterName (size_t p)
	The name of the p-th sensitivity parameter added to this ReactorNet. More...

void	reinitialize ()
	Reinitialize the integrator. More...

void	setNeedsReinit ()
	Called to trigger integrator reinitialization before further integration. More...

Methods to set up a simulation.
void	setInitialTime (doublereal time)
	Set initial time. More...

void	setMaxTimeStep (double maxstep)
	Set the maximum time step. More...

void	setMaxErrTestFails (int nmax)
	Set the maximum number of error test failures permitted by the CVODES integrator in a single time step. More...

void	setTolerances (doublereal rtol, doublereal atol)
	Set the relative and absolute tolerances for the integrator. More...

void	setSensitivityTolerances (doublereal rtol, doublereal atol)
	Set the relative and absolute tolerances for integrating the sensitivity equations. More...

doublereal	time ()
	Current value of the simulation time. More...

doublereal	rtol ()
	Relative tolerance. More...

doublereal	atol ()
	Absolute integration tolerance. More...

doublereal	rtolSensitivity () const
	Relative sensitivity tolerance. More...

doublereal	atolSensitivity () const
	Absolute sensitivity tolerance. More...

void	advance (doublereal time)
	Advance the state of all reactors in time. More...

double	step (doublereal time)
	Advance the state of all reactors in time. More...

Protected Member Functions
void	initialize ()
	Initialize the reactor network. More...

Protected Attributes
std::vector< Reactor * >	m_reactors

Integrator *	m_integ

doublereal	m_time

bool	m_init

bool	m_integrator_init

size_t	m_nv
	True if integrator initialization is current. More...

std::vector< size_t >	m_start
	m_start[n] is the starting point in the state vector for reactor n More...

vector_fp	m_atol

doublereal	m_rtol

doublereal	m_rtolsens

doublereal	m_atols

doublereal	m_atolsens

doublereal	m_maxstep

int	m_maxErrTestFails

bool	m_verbose

size_t	m_ntotpar

std::vector< size_t >	m_nparams

std::vector< std::string >	m_paramNames
	Names corresponding to each sensitivity parameter. More...

std::map< std::pair< void *, int >, std::map< size_t, size_t > >	m_sensOrder
	Structure used to determine the order of sensitivity parameters m_sensOrder[Reactor or Wall, leftright][reaction number] = parameter index. More...

std::vector< size_t >	m_sensIndex
	Mapping from the order in which sensitivity parameters were added to the ReactorNet to the order in which they occur in the integrator output. More...

vector_fp	m_ydot

std::vector< bool >	m_iown

Detailed Description

A class representing a network of connected reactors.

This class is used to integrate the time-dependent governing equations for a network of reactors (Reactor, ConstPressureReactor) connected by various means, e.g. Wall, MassFlowController, Valve, PressureController.

Definition at line 23 of file ReactorNet.h.

Member Function Documentation

void setInitialTime ( doublereal time )

inline

Set initial time.

Default = 0.0 s. Restarts integration from this time using the current mixture state as the initial condition.

Definition at line 37 of file ReactorNet.h.

References ReactorNet::time().

void setMaxTimeStep ( double maxstep )

inline

Set the maximum time step.

Definition at line 43 of file ReactorNet.h.

void setMaxErrTestFails ( int nmax )

inline

Set the maximum number of error test failures permitted by the CVODES integrator in a single time step.

Definition at line 50 of file ReactorNet.h.

void setTolerances	(	doublereal	rtol,
		doublereal	atol
	)

inline

Set the relative and absolute tolerances for the integrator.

Definition at line 56 of file ReactorNet.h.

References ReactorNet::atol(), and ReactorNet::rtol().

void setSensitivityTolerances	(	doublereal	rtol,
		doublereal	atol
	)

inline

Set the relative and absolute tolerances for integrating the sensitivity equations.

Definition at line 68 of file ReactorNet.h.

References ReactorNet::atol(), and ReactorNet::rtol().

doublereal time ( )

inline

Current value of the simulation time.

Definition at line 79 of file ReactorNet.h.

Referenced by ReactorNet::advance(), and ReactorNet::setInitialTime().

doublereal rtol ( )

inline

Relative tolerance.

Definition at line 84 of file ReactorNet.h.

Referenced by ReactorNet::setSensitivityTolerances(), and ReactorNet::setTolerances().

doublereal atol ( )

inline

Absolute integration tolerance.

Definition at line 89 of file ReactorNet.h.

Referenced by ReactorNet::setSensitivityTolerances(), and ReactorNet::setTolerances().

doublereal rtolSensitivity ( ) const

inline

Relative sensitivity tolerance.

Definition at line 94 of file ReactorNet.h.

doublereal atolSensitivity ( ) const

inline

Absolute sensitivity tolerance.

Definition at line 99 of file ReactorNet.h.

void advance ( doublereal time )

Advance the state of all reactors in time.

Take as many internal timesteps as necessary to reach time.

Parameters

time	Time to advance to (s).

Definition at line 113 of file ReactorNet.cpp.

References ReactorNet::initialize(), Integrator::integrate(), ReactorNet::reinitialize(), Integrator::solution(), ReactorNet::time(), and ReactorNet::updateState().

double step ( doublereal time )

Advance the state of all reactors in time.

Take a single timestep toward time.

Definition at line 128 of file ReactorNet.cpp.

References ReactorNet::initialize(), ReactorNet::reinitialize(), Integrator::solution(), Integrator::step(), and ReactorNet::updateState().

void addReactor ( Reactor & r )

Add the reactor r to this reactor network.

Definition at line 162 of file ReactorNet.cpp.

References ReactorBase::setNetwork().

void addReactor	(	Reactor *	r,
		bool	iown = `false`
	)

Add the reactor r to this reactor network.

Deprecated:: To be removed after Cantera 2.2. Use addReactor(Reactor&) instead.

Definition at line 143 of file ReactorNet.cpp.

References Cantera::int2str(), ReactorBase::name(), ReactorBase::setNetwork(), Reactor::type(), Cantera::warn_deprecated(), and Cantera::writelog().

Reactor& reactor ( int n )

inline

Return a reference to the n-th reactor in this network.

The reactor indices are determined by the order in which the reactors were added to the reactor network.

Definition at line 129 of file ReactorNet.h.

Referenced by ReactorNet::globalComponentIndex(), and ReactorNet::sensitivity().

bool verbose ( ) const

inline

Returns true if verbose logging output is enabled.

Definition at line 134 of file ReactorNet.h.

void setVerbose ( bool v = true )

inline

Enable or disable verbose logging while setting up and integrating the reactor network.

Definition at line 140 of file ReactorNet.h.

Integrator& integrator ( )

inline

Return a reference to the integrator.

Definition at line 145 of file ReactorNet.h.

void updateState ( doublereal * y )

Update the state of all the reactors in the network to correspond to the values in the solution vector y.

Definition at line 210 of file ReactorNet.cpp.

References ReactorNet::m_start.

Referenced by ReactorNet::advance(), ReactorNet::eval(), and ReactorNet::step().

double sensitivity	(	size_t	k,
		size_t	p
	)

inline

Return the sensitivity of the k-th solution component with respect to the p-th sensitivity parameter.

The normalized sensitivity coefficient \( S_{ki} \) of solution variable \( y_k \) with respect to sensitivity parameter \( p_i \) is defined as:

\[ S_{ki} = \frac{p_i}{y_k} \frac{\partial y_k}{\partial p_i} \]

For reaction sensitivities, the parameter is a multiplier on the forward rate constant (and implicitly on the reverse rate constant for reversible reactions).

Definition at line 166 of file ReactorNet.h.

References ReactorNet::initialize(), ReactorNet::m_sensIndex, and Integrator::solution().

Referenced by ReactorNet::sensitivity().

double sensitivity	(	const std::string &	component,
		size_t	p,
		int	reactor = `0`
	)

inline

Return the sensitivity of the component named component with respect to the p-th sensitivity parameter.

The normalized sensitivity coefficient \( S_{ki} \) of solution variable \( y_k \) with respect to sensitivity parameter \( p_i \) is defined as:

\[ S_{ki} = \frac{p_i}{y_k} \frac{\partial y_k}{\partial p_i} \]

For reaction sensitivities, the parameter is a multiplier on the forward rate constant (and implicitly on the reverse rate constant for reversible reactions).

Definition at line 180 of file ReactorNet.h.

References ReactorNet::globalComponentIndex(), ReactorNet::reactor(), and ReactorNet::sensitivity().

void evalJacobian	(	doublereal	t,
		doublereal *	y,
		doublereal *	ydot,
		doublereal *	p,
		Array2D *	j
	)

Evaluate the Jacobian matrix for the reactor network.

Parameters

[in]	t	Time at which to evaluate the Jacobian
[in]	y	Global state vector at time t
[out]	ydot	Time derivative of the state vector evaluated at t.
[in]	p	sensitivity parameter vector (unused?)
[out]	j	Jacobian matrix, size neq() by neq().

Definition at line 183 of file ReactorNet.cpp.

References DATA_PTR, ReactorNet::eval(), and ReactorNet::m_nv.

virtual size_t neq ( )

inlinevirtual

Number of equations.

Implements FuncEval.

Definition at line 197 of file ReactorNet.h.

References ReactorNet::m_nv.

Referenced by ReactorNet::initialize().

void eval	(	doublereal	t,
		doublereal *	y,
		doublereal *	ydot,
		doublereal *	p
	)

virtual

Evaluate the right-hand-side function.

Called by the integrator.

Parameters

[in]	t	time.
[in]	y	solution vector, length neq()
[out]	ydot	rate of change of solution vector, length neq()
[in]	p	sensitivity parameter vector, length nparams()

Implements FuncEval.

Definition at line 169 of file ReactorNet.cpp.

References ReactorNet::m_start, and ReactorNet::updateState().

Referenced by ReactorNet::evalJacobian().

void getInitialConditions	(	doublereal	t0,
		size_t	leny,
		doublereal *	y
	)

virtual

Fill the solution vector with the initial conditions at initial time t0.

Implements FuncEval.

Definition at line 217 of file ReactorNet.cpp.

References ReactorNet::m_start.

virtual size_t nparams ( )

inlinevirtual

Number of sensitivity parameters.

Reimplemented from FuncEval.

Definition at line 204 of file ReactorNet.h.

size_t globalComponentIndex	(	const std::string &	component,
		size_t	reactor = `0`
	)

Return the index corresponding to the component named component in the reactor with index reactor in the global state vector for the reactor network.

Definition at line 226 of file ReactorNet.cpp.

References ReactorNet::initialize(), ReactorNet::m_start, and ReactorNet::reactor().

Referenced by ReactorNet::sensitivity().

void registerSensitivityReaction	(	void *	reactor,
		size_t	reactionIndex,
		const std::string &	name,
		int	leftright = `0`
	)

Used by Reactor and Wall objects to register the addition of sensitivity reactions so that the ReactorNet can keep track of the order in which sensitivity parameters are added.

Definition at line 234 of file ReactorNet.cpp.

References ReactorNet::m_paramNames, and ReactorNet::m_sensOrder.

Referenced by Reactor::addSensitivityReaction().

const std::string& sensitivityParameterName ( size_t p )

inline

The name of the p-th sensitivity parameter added to this ReactorNet.

Definition at line 220 of file ReactorNet.h.

References ReactorNet::m_paramNames.

void reinitialize ( )

Reinitialize the integrator.

Used to solve a new problem (different initial conditions) but with the same configuration of the reactor network. Can be called manually, or automatically after calling setInitialTime or modifying a reactor's contents.

Definition at line 102 of file ReactorNet.cpp.

References ReactorNet::initialize(), and Cantera::writelog().

Referenced by ReactorNet::advance(), and ReactorNet::step().

void setNeedsReinit ( )

inline

Called to trigger integrator reinitialization before further integration.

Definition at line 232 of file ReactorNet.h.

Referenced by ReactorBase::syncState().

void initialize ( )

protected

Initialize the reactor network.

Called automatically the first time advance or step is called.