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

#include <ReactorNet.h>

Inheritance diagram for ReactorNet:

Collaboration diagram for ReactorNet:

Public Member Functions
	ReactorNet (const ReactorNet &)=delete

ReactorNet &	operator= (const ReactorNet &)=delete

Public Member Functions inherited from FuncEval
int	eval_nothrow (double t, double y, double ydot)
	Evaluate the right-hand side using return code to indicate status. More...

void	suppressErrors (bool suppress)
	Enable or disable suppression of errors when calling eval() More...

bool	suppressErrors () const
	Get current state of error suppression. More...

std::string	getErrors () const
	Return a string containing the text of any suppressed errors. More...

void	clearErrors ()
	Clear any previously-stored suppressed errors. More...

Methods to set up a simulation.
std::vector< Reactor * >	m_reactors

std::unique_ptr< Integrator >	m_integ

doublereal	m_time

bool	m_init

bool	m_integrator_init
	True if integrator initialization is current. More...

size_t	m_nv

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
	Maximum integrator internal timestep. Default of 0.0 means infinity. More...

int	m_maxErrTestFails

bool	m_verbose

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

vector_fp	m_ydot

vector_fp	m_yest

vector_fp	m_advancelimits

void	setInitialTime (double time)
	Set initial time. More...

double	maxTimeStep ()
	Get the maximum time step. 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 (double rtol, double atol)
	Set the relative and absolute tolerances for the integrator. More...

void	setSensitivityTolerances (double rtol, double 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	advance (double time, bool applylimit)
	Advance the state of all reactors in time. More...

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

void	addReactor (Reactor &r)
	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	getState (doublereal *y)
	Fill in the vector y with the current state of the system. More...

virtual void	getDerivative (int k, double *dky)
	Return k-th derivative at the current time. 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...

std::string	componentName (size_t i) const
	Return the name of the i-th component of the global state vector. More...

size_t	registerSensitivityParameter (const std::string &name, double value, double scale)
	Used by Reactor and Wall objects to register the addition of sensitivity parameters 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	initialize ()
	Initialize the reactor network. More...

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

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

virtual void	setMaxSteps (int nmax)
	Set the maximum number of internal integration time-steps the integrator will take before reaching the next output time. More...

virtual int	maxSteps ()
	Returns the maximum number of internal integration time-steps the integrator will take before reaching the next output time. More...

void	setAdvanceLimits (const double *limits)
	Set absolute step size limits during advance. More...

bool	hasAdvanceLimits ()
	Check whether ReactorNet object uses advance limits. More...

bool	getAdvanceLimits (double *limits)
	Retrieve absolute step size limits during advance. More...

virtual void	getEstimate (double time, int k, double *yest)
	Estimate a future state based on current derivatives. More...

virtual int	lastOrder ()
	Returns the order used for last solution step of the ODE integrator The function is intended for internal use by ReactorNet::advance and deliberately not exposed in external interfaces. More...

Additional Inherited Members
Public Attributes inherited from FuncEval
vector_fp	m_sens_params
	Values for the problem parameters for which sensitivities are computed This is the array which is perturbed and passed back as the fourth argument to eval(). More...

vector_fp	m_paramScales
	Scaling factors for each sensitivity parameter. More...

Protected Attributes inherited from FuncEval
bool	m_suppress_errors

std::vector< std::string >	m_errors
	Errors occuring during function evaluations. More...

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

◆ setInitialTime()

void setInitialTime ( double time )

Set initial time.

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

Definition at line 33 of file ReactorNet.cpp.

◆ maxTimeStep()

double maxTimeStep ( )

inline

Get the maximum time step.

Definition at line 39 of file ReactorNet.h.

References ReactorNet::m_maxstep.

◆ setMaxTimeStep()

void setMaxTimeStep ( double maxstep )

Set the maximum time step.

Definition at line 39 of file ReactorNet.cpp.

◆ setMaxErrTestFails()

void setMaxErrTestFails ( int nmax )

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

Definition at line 45 of file ReactorNet.cpp.

◆ setTolerances()

void setTolerances	(	double	rtol,
		double	atol
	)

Set the relative and absolute tolerances for the integrator.

Definition at line 51 of file ReactorNet.cpp.

◆ setSensitivityTolerances()

void setSensitivityTolerances	(	double	rtol,
		double	atol
	)

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

Definition at line 62 of file ReactorNet.cpp.

◆ time()

doublereal time ( )

inline

Current value of the simulation time.

Definition at line 58 of file ReactorNet.h.

◆ rtol()

doublereal rtol ( )

inline

Relative tolerance.

Definition at line 63 of file ReactorNet.h.

◆ atol()

doublereal atol ( )

inline

Absolute integration tolerance.

Definition at line 68 of file ReactorNet.h.

◆ rtolSensitivity()

doublereal rtolSensitivity ( ) const

inline

Relative sensitivity tolerance.

Definition at line 73 of file ReactorNet.h.

◆ atolSensitivity()

doublereal atolSensitivity ( ) const

inline

Absolute sensitivity tolerance.

Definition at line 78 of file ReactorNet.h.

◆ advance() [1/2]

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 128 of file ReactorNet.cpp.

◆ advance() [2/2]

double advance	(	double	time,
		bool	applylimit
	)

Advance the state of all reactors in time.

Take as many internal timesteps as necessary towards time. If applylimit is true, the advance step will be automatically reduced if needed to stay within limits (set by setAdvanceLimit). Returns the time at the end of integration.

Parameters

time	Time to advance to (s).
applylimit	Limit advance step (boolean).

Definition at line 140 of file ReactorNet.cpp.

◆ step()

double step ( )

Advance the state of all reactors in time.

Definition at line 195 of file ReactorNet.cpp.

◆ addReactor()

void addReactor ( Reactor & r )

Add the reactor r to this reactor network.

Definition at line 227 of file ReactorNet.cpp.

References ReactorBase::setNetwork().

◆ reactor()

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 111 of file ReactorNet.h.

Referenced by ReactorNet::sensitivity().

◆ verbose()

bool verbose ( ) const

inline

Returns true if verbose logging output is enabled.

Definition at line 116 of file ReactorNet.h.

◆ setVerbose()

void setVerbose ( bool v = true )

inline

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

Definition at line 122 of file ReactorNet.h.

References FuncEval::suppressErrors().

◆ integrator()

Integrator& integrator ( )

inline

Return a reference to the integrator.

Definition at line 128 of file ReactorNet.h.

◆ updateState()

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 283 of file ReactorNet.cpp.

References Cantera::checkFinite().

◆ sensitivity() [1/2]

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.

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

\[ S_{ki} = \frac{1}{y_k} \frac{\partial y_k}{\partial p_i} \]

For reaction sensitivities, the parameter is a multiplier on the forward rate constant (and implicitly on the reverse rate constant for reversible reactions) which has a nominal value of 1.0, and the sensitivity is nondimensional.

For species enthalpy sensitivities, the parameter is a perturbation to the molar enthalpy of formation, such that the dimensions of the sensitivity are kmol/J.

Definition at line 244 of file ReactorNet.cpp.

References Cantera::SmallNumber.

Referenced by ReactorNet::sensitivity().

◆ sensitivity() [2/2]

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

\[ S_{ki} = \frac{1}{y_k} \frac{\partial y_k}{\partial p_i} \]

For reaction sensitivities, the parameter is a multiplier on the forward rate constant (and implicitly on the reverse rate constant for reversible reactions) which has a nominal value of 1.0, and the sensitivity is nondimensional.

For species enthalpy sensitivities, the parameter is a perturbation to the molar enthalpy of formation, such that the dimensions of the sensitivity are kmol/J.

Definition at line 158 of file ReactorNet.h.

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

◆ evalJacobian()

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 260 of file ReactorNet.cpp.

◆ neq()

virtual size_t neq ( )

inlinevirtual

Number of equations.

Implements FuncEval.

Definition at line 175 of file ReactorNet.h.

◆ eval()

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 233 of file ReactorNet.cpp.

References Cantera::checkFinite().

◆ getState()

void getState ( doublereal * y )

virtual

Fill in the vector y with the current state of the system.

Reimplemented from FuncEval.

Definition at line 291 of file ReactorNet.cpp.

◆ getDerivative()

void getDerivative	(	int	k,
		double *	dky
	)

virtual

Return k-th derivative at the current time.

Definition at line 298 of file ReactorNet.cpp.

◆ nparams()

virtual size_t nparams ( )

inlinevirtual

Number of sensitivity parameters.

Reimplemented from FuncEval.

Definition at line 186 of file ReactorNet.h.

References FuncEval::m_sens_params.

◆ globalComponentIndex()

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 334 of file ReactorNet.cpp.

Referenced by ReactorNet::sensitivity().

◆ componentName()

std::string componentName ( size_t i ) const

Return the name of the i-th component of the global state vector.

The name returned includes both the name of the reactor and the specific component, e.g. ‘'reactor1: CH4’`.

Definition at line 342 of file ReactorNet.cpp.

◆ registerSensitivityParameter()

size_t registerSensitivityParameter	(	const std::string &	name,
		double	value,
		double	scale
	)

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

Parameters

name	A name describing the parameter, e.g. the reaction string
value	The nominal value of the parameter
scale	A scaling factor to be applied to the sensitivity coefficient

Returns: the index of this parameter in the vector of sensitivity parameters (global across all reactors)

Definition at line 354 of file ReactorNet.cpp.

References Cantera::scale().

◆ sensitivityParameterName()

const std::string& sensitivityParameterName ( size_t p )

inline

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

Definition at line 213 of file ReactorNet.h.

References ReactorNet::m_paramNames.

◆ initialize()

void initialize ( )

Initialize the reactor network.

Called automatically the first time advance or step is called.

Definition at line 73 of file ReactorNet.cpp.

◆ reinitialize()

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 117 of file ReactorNet.cpp.

References Cantera::debuglog().

◆ setNeedsReinit()

void setNeedsReinit ( )

inline

Called to trigger integrator reinitialization before further integration.

Definition at line 229 of file ReactorNet.h.

References ReactorNet::m_integrator_init.

◆ setMaxSteps()

virtual void setMaxSteps ( int nmax )

inlinevirtual

Set the maximum number of internal integration time-steps the integrator will take before reaching the next output time.

Parameters

nmax	The maximum number of steps, setting this value to zero disables this option.

Definition at line 237 of file ReactorNet.h.

◆ maxSteps()

virtual int maxSteps ( )

inlinevirtual

Returns the maximum number of internal integration time-steps the integrator will take before reaching the next output time.

Definition at line 244 of file ReactorNet.h.

◆ setAdvanceLimits()

void setAdvanceLimits ( const double * limits )

Set absolute step size limits during advance.

Definition at line 306 of file ReactorNet.cpp.

◆ hasAdvanceLimits()

bool hasAdvanceLimits ( )

Check whether ReactorNet object uses advance limits.

Definition at line 316 of file ReactorNet.cpp.

◆ getAdvanceLimits()

bool getAdvanceLimits ( double * limits )

Retrieve absolute step size limits during advance.

Definition at line 325 of file ReactorNet.cpp.

◆ getEstimate()

void getEstimate	(	double	time,
		int	k,
		double *	yest
	)

protectedvirtual

Estimate a future state based on current derivatives.

The function is intended for internal use by ReactorNet::advance and deliberately not exposed in external interfaces.

Definition at line 207 of file ReactorNet.cpp.

◆ lastOrder()

virtual int lastOrder ( )

inlineprotectedvirtual

Returns the order used for last solution step of the ODE integrator The function is intended for internal use by ReactorNet::advance and deliberately not exposed in external interfaces.

Definition at line 267 of file ReactorNet.h.

Member Data Documentation

◆ m_integrator_init

bool m_integrator_init

protected

True if integrator initialization is current.

Definition at line 275 of file ReactorNet.h.

Referenced by ReactorNet::setNeedsReinit().

◆ m_start

std::vector<size_t> m_start

protected

m_start[n] is the starting point in the state vector for reactor n

Definition at line 279 of file ReactorNet.h.

◆ m_maxstep

doublereal m_maxstep

protected

Maximum integrator internal timestep. Default of 0.0 means infinity.

Definition at line 286 of file ReactorNet.h.

Referenced by ReactorNet::maxTimeStep().

◆ m_paramNames

std::vector<std::string> m_paramNames

protected

Names corresponding to each sensitivity parameter.

Definition at line 292 of file ReactorNet.h.

Referenced by ReactorNet::sensitivityParameterName().

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

Public Member Functions

Methods to set up a simulation.

Additional Inherited Members

Detailed Description

Member Function Documentation

◆ setInitialTime()

◆ maxTimeStep()

◆ setMaxTimeStep()

◆ setMaxErrTestFails()

◆ setTolerances()

◆ setSensitivityTolerances()

◆ time()

◆ rtol()

◆ atol()

◆ rtolSensitivity()

◆ atolSensitivity()

◆ advance() [1/2]

◆ advance() [2/2]

◆ step()

◆ addReactor()

◆ reactor()

◆ verbose()

◆ setVerbose()

◆ integrator()

◆ updateState()

◆ sensitivity() [1/2]

◆ sensitivity() [2/2]

◆ evalJacobian()

◆ neq()

◆ eval()

◆ getState()

◆ getDerivative()

◆ nparams()

◆ globalComponentIndex()

◆ componentName()

◆ registerSensitivityParameter()

◆ sensitivityParameterName()

◆ initialize()

◆ reinitialize()

◆ setNeedsReinit()

◆ setMaxSteps()

◆ maxSteps()

◆ setAdvanceLimits()

◆ hasAdvanceLimits()

◆ getAdvanceLimits()

◆ getEstimate()

◆ lastOrder()

Member Data Documentation

◆ m_integrator_init

◆ m_start

◆ m_maxstep

◆ m_paramNames