A reacting surface. More...

#include <Boundary1D.h>

Inheritance diagram for ReactingSurf1D:

Detailed Description

A reacting surface.

Definition at line 331 of file Boundary1D.h.

Public Member Functions
	ReactingSurf1D (shared_ptr< Solution > solution, const string &id="")

string	domainType () const override
	Domain type flag.

void	setKinetics (shared_ptr< Kinetics > kin) override
	Set the kinetics manager.

void	enableCoverageEquations (bool docov)

bool	coverageEnabled ()

string	componentName (size_t n) const override
	Name of the nth component. May be overloaded.

void	init () override
	Initialize.

void	resetBadValues (double *xg) override
	When called, this function should reset "bad" values in the state vector such as negative species concentrations.

void	eval (size_t jg, double xg, double rg, integer *diagg, double rdt) override
	Evaluate the residual function at point j.

shared_ptr< SolutionArray >	asArray (const double *soln) const override
	Save the state of this domain as a SolutionArray.

void	fromArray (SolutionArray &arr, double *soln) override
	Restore the solution for this domain from a SolutionArray.

void	_getInitialSoln (double *x) override
	Writes some or all initial solution values into the global solution array, beginning at the location pointed to by x.

void	_finalize (const double *x) override
	In some cases, a domain may need to set parameters that depend on the initial solution estimate.

void	show (const double *x) override
	Print the solution.

Public Member Functions inherited from Boundary1D
void	init () override
	Initialize.

string	domainType () const override
	Domain type flag.

bool	isConnector () override
	True if the domain is a connector domain.

virtual void	setTemperature (double t)
	Set the temperature.

virtual double	temperature ()
	Temperature [K].

virtual size_t	nSpecies ()

virtual void	setMoleFractions (const string &xin)
	Set the mole fractions by specifying a string.

virtual void	setMoleFractions (const double *xin)
	Set the mole fractions by specifying an array.

virtual double	massFraction (size_t k)
	Mass fraction of species k.

virtual void	setMdot (double mdot)
	Set the total mass flow rate.

virtual void	setSpreadRate (double V0)
	Set tangential velocity gradient [1/s] at this boundary.

virtual double	spreadRate ()
	Tangential velocity gradient [1/s] at this boundary.

virtual double	mdot ()
	The total mass flow rate [kg/m2/s].

void	setupGrid (size_t n, const double *z) override
	called to set up initial grid, and after grid refinement

void	fromArray (SolutionArray &arr, double *soln) override
	Restore the solution for this domain from a SolutionArray.

Public Member Functions inherited from Domain1D
	Domain1D (size_t nv=1, size_t points=1, double time=0.0)
	Constructor.

	Domain1D (const Domain1D &)=delete

Domain1D &	operator= (const Domain1D &)=delete

virtual string	domainType () const
	Domain type flag.

string	type () const
	String indicating the domain implemented.

size_t	domainIndex ()
	The left-to-right location of this domain.

virtual bool	isConnector ()
	True if the domain is a connector domain.

void	setSolution (shared_ptr< Solution > sol)
	Set the solution manager.

virtual void	setKinetics (shared_ptr< Kinetics > kin)
	Set the kinetics manager.

virtual void	setTransport (shared_ptr< Transport > trans)
	Set transport model to existing instance.

const OneDim &	container () const
	The container holding this domain.

void	setContainer (OneDim *c, size_t index)
	Specify the container object for this domain, and the position of this domain in the list.

void	setBandwidth (int bw=-1)
	Set the Jacobian bandwidth. See the discussion of method bandwidth().

size_t	bandwidth ()
	Set the Jacobian bandwidth for this domain.

virtual void	init ()
	Initialize.

virtual void	setInitialState (double *xlocal=0)

virtual void	setState (size_t point, const double state, double x)

virtual void	resetBadValues (double *xg)
	When called, this function should reset "bad" values in the state vector such as negative species concentrations.

virtual void	resize (size_t nv, size_t np)
	Resize the domain to have nv components and np grid points.

Refiner &	refiner ()
	Return a reference to the grid refiner.

size_t	nComponents () const
	Number of components at each grid point.

void	checkComponentIndex (size_t n) const
	Check that the specified component index is in range.

void	checkComponentArraySize (size_t nn) const
	Check that an array size is at least nComponents().

size_t	nPoints () const
	Number of grid points in this domain.

void	checkPointIndex (size_t n) const
	Check that the specified point index is in range.

void	checkPointArraySize (size_t nn) const
	Check that an array size is at least nPoints().

virtual string	componentName (size_t n) const
	Name of the nth component. May be overloaded.

void	setComponentName (size_t n, const string &name)

virtual size_t	componentIndex (const string &name) const
	index of component with name name.

void	setBounds (size_t n, double lower, double upper)

void	setTransientTolerances (double rtol, double atol, size_t n=npos)
	Set tolerances for time-stepping mode.

void	setSteadyTolerances (double rtol, double atol, size_t n=npos)
	Set tolerances for steady-state mode.

double	rtol (size_t n)
	Relative tolerance of the nth component.

double	atol (size_t n)
	Absolute tolerance of the nth component.

double	steady_rtol (size_t n)
	Steady relative tolerance of the nth component.

double	steady_atol (size_t n)
	Steady absolute tolerance of the nth component.

double	transient_rtol (size_t n)
	Transient relative tolerance of the nth component.

double	transient_atol (size_t n)
	Transient absolute tolerance of the nth component.

double	upperBound (size_t n) const
	Upper bound on the nth component.

double	lowerBound (size_t n) const
	Lower bound on the nth component.

void	initTimeInteg (double dt, const double *x0)
	Prepare to do time stepping with time step dt.

void	setSteadyMode ()
	Prepare to solve the steady-state problem.

bool	steady ()
	True if in steady-state mode.

bool	transient ()
	True if not in steady-state mode.

void	needJacUpdate ()
	Set this if something has changed in the governing equations (for example, the value of a constant has been changed, so that the last-computed Jacobian is no longer valid.

virtual void	eval (size_t j, double x, double r, integer *mask, double rdt=0.0)
	Evaluate the residual function at point j.

size_t	index (size_t n, size_t j) const

double	value (const double *x, size_t n, size_t j) const

virtual void	setJac (MultiJac *jac)

virtual shared_ptr< SolutionArray >	asArray (const double *soln) const
	Save the state of this domain as a SolutionArray.

shared_ptr< SolutionArray >	toArray (bool normalize=false) const
	Save the state of this domain to a SolutionArray.

virtual void	fromArray (SolutionArray &arr, double *soln)
	Restore the solution for this domain from a SolutionArray.

void	fromArray (const shared_ptr< SolutionArray > &arr)
	Restore the solution for this domain from a SolutionArray.

shared_ptr< Solution >	solution () const
	Return thermo/kinetics/transport manager used in the domain.

size_t	size () const

void	locate ()
	Find the index of the first grid point in this domain, and the start of its variables in the global solution vector.

virtual size_t	loc (size_t j=0) const
	Location of the start of the local solution vector in the global solution vector,.

size_t	firstPoint () const
	The index of the first (that is, left-most) grid point belonging to this domain.

size_t	lastPoint () const
	The index of the last (that is, right-most) grid point belonging to this domain.

void	linkLeft (Domain1D *left)
	Set the left neighbor to domain 'left.

void	linkRight (Domain1D *right)
	Set the right neighbor to domain 'right.'.

void	append (Domain1D *right)
	Append domain 'right' to this one, and update all links.

Domain1D *	left () const
	Return a pointer to the left neighbor.

Domain1D *	right () const
	Return a pointer to the right neighbor.

double	prevSoln (size_t n, size_t j) const
	Value of component n at point j in the previous solution.

void	setID (const string &s)
	Specify an identifying tag for this domain.

string	id () const

virtual void	show (std::ostream &s, const double *x)
	Print the solution.

virtual void	show (const double *x)
	Print the solution.

double	z (size_t jlocal) const

double	zmin () const

double	zmax () const

void	setProfile (const string &name, double values, double soln)

vector< double > &	grid ()

const vector< double > &	grid () const

double	grid (size_t point) const

virtual void	setupGrid (size_t n, const double *z)
	called to set up initial grid, and after grid refinement

virtual void	_getInitialSoln (double *x)
	Writes some or all initial solution values into the global solution array, beginning at the location pointed to by x.

virtual double	initialValue (size_t n, size_t j)
	Initial value of solution component n at grid point j.

virtual void	_finalize (const double *x)
	In some cases, a domain may need to set parameters that depend on the initial solution estimate.

void	forceFullUpdate (bool update)
	In some cases, for computational efficiency some properties (such as transport coefficients) may not be updated during Jacobian evaluations.

void	setData (shared_ptr< vector< double > > &data)
	Set shared data pointer.

Protected Attributes
InterfaceKinetics *	m_kin = nullptr

SurfPhase *	m_sphase = nullptr

size_t	m_nsp = 0

bool	m_enabled = false

vector< double >	m_work

vector< double >	m_fixed_cov

Protected Attributes inherited from Boundary1D
StFlow *	m_flow_left = nullptr

StFlow *	m_flow_right = nullptr

size_t	m_ilr = 0

size_t	m_left_nv = 0

size_t	m_right_nv = 0

size_t	m_left_loc = 0

size_t	m_right_loc = 0

size_t	m_left_points = 0

size_t	m_left_nsp = 0

size_t	m_right_nsp = 0

size_t	m_sp_left = 0

size_t	m_sp_right = 0

size_t	m_start_left = 0

size_t	m_start_right = 0

ThermoPhase *	m_phase_left = nullptr

ThermoPhase *	m_phase_right = nullptr

double	m_temp = 0.0

double	m_mdot = 0.0

Protected Attributes inherited from Domain1D
shared_ptr< vector< double > >	m_state
	data pointer shared from OneDim

double	m_rdt = 0.0

size_t	m_nv = 0

size_t	m_points
	Number of grid points.

vector< double >	m_slast

vector< double >	m_max

vector< double >	m_min

vector< double >	m_rtol_ss

vector< double >	m_rtol_ts

vector< double >	m_atol_ss

vector< double >	m_atol_ts

vector< double >	m_z

OneDim *	m_container = nullptr

size_t	m_index

size_t	m_iloc = 0
	Starting location within the solution vector for unknowns that correspond to this domain.

size_t	m_jstart = 0

Domain1D *	m_left = nullptr

Domain1D *	m_right = nullptr

string	m_id
	Identity tag for the domain.

unique_ptr< Refiner >	m_refiner

vector< string >	m_name

int	m_bw = -1

bool	m_force_full_update = false

shared_ptr< Solution >	m_solution
	Composite thermo/kinetics/transport handler.

Additional Inherited Members
Protected Member Functions inherited from Boundary1D
void	_init (size_t n)

Protected Member Functions inherited from Domain1D
virtual AnyMap	getMeta () const
	Retrieve meta data.

virtual void	setMeta (const AnyMap &meta)
	Retrieve meta data.

Constructor & Destructor Documentation

◆ ReactingSurf1D() [1/2]

ReactingSurf1D ( )

Definition at line 575 of file Boundary1D.cpp.

◆ ReactingSurf1D() [2/2]

ReactingSurf1D	(	shared_ptr< Solution >	solution,
		const string &	id = `""`
	)

Definition at line 581 of file Boundary1D.cpp.

Member Function Documentation

◆ domainType()

string domainType ( ) const

inlineoverridevirtual

Domain type flag.

Since: Starting in Cantera 3.1, the return type is a string.

Reimplemented from Boundary1D.

Definition at line 337 of file Boundary1D.h.

◆ setKinetics()

void setKinetics ( shared_ptr< Kinetics > kin )

overridevirtual

Set the kinetics manager.

Since: New in Cantera 3.0.

Reimplemented from Domain1D.

Definition at line 602 of file Boundary1D.cpp.

◆ enableCoverageEquations()

void enableCoverageEquations ( bool docov )

inline

Definition at line 343 of file Boundary1D.h.

◆ coverageEnabled()

bool coverageEnabled ( )

inline

Definition at line 347 of file Boundary1D.h.

◆ componentName()

string componentName ( size_t n ) const

overridevirtual

Name of the nth component. May be overloaded.

Reimplemented from Domain1D.

Definition at line 614 of file Boundary1D.cpp.

◆ init()

void init ( )

overridevirtual

Initialize.

This method is called by OneDim::init() for each domain once at the beginning of a simulation. Base class method does nothing, but may be overloaded.

Reimplemented from Boundary1D.

Definition at line 623 of file Boundary1D.cpp.

◆ resetBadValues()

void resetBadValues ( double * xg )

overridevirtual

When called, this function should reset "bad" values in the state vector such as negative species concentrations.

This function may be called after a failed solution attempt.

Reimplemented from Domain1D.

Definition at line 637 of file Boundary1D.cpp.

◆ eval()

void eval	(	size_t	j,
		double *	x,
		double *	r,
		integer *	mask,
		double	rdt
	)

overridevirtual

Evaluate the residual function at point j.

If j == npos, evaluate the residual function at all points.

This function must be implemented in classes derived from Domain1D.

Parameters

	j	Grid point at which to update the residual
[in]	x	State vector
[out]	r	residual vector
[out]	mask	Boolean mask indicating whether each solution component has a time derivative (1) or not (0).
[in]	rdt	Reciprocal of the timestep (`rdt=0` implies steady- state.)

Reimplemented from Domain1D.

Definition at line 643 of file Boundary1D.cpp.

◆ asArray()

shared_ptr< SolutionArray > asArray ( const double * soln ) const

overridevirtual

Save the state of this domain as a SolutionArray.

Parameters

soln	local solution vector for this domain

Todo:: Despite the method's name, data are copied; the intent is to access data directly in future revisions, where a non-const version will be implemented.

Since: New in Cantera 3.0.

Reimplemented from Domain1D.

Definition at line 726 of file Boundary1D.cpp.

◆ fromArray()

void fromArray	(	SolutionArray &	arr,
		double *	soln
	)

overridevirtual

Restore the solution for this domain from a SolutionArray.

Parameters

[in]	arr	SolutionArray defining the state of this domain
[out]	soln	Value of the solution vector, local to this domain

Since: New in Cantera 3.0.

Reimplemented from Boundary1D.

Definition at line 745 of file Boundary1D.cpp.

◆ _getInitialSoln()

void _getInitialSoln ( double * x )

inlineoverridevirtual

Writes some or all initial solution values into the global solution array, beginning at the location pointed to by x.

This method is called by the Sim1D constructor, and allows default values or ones that have been set locally prior to installing this domain into the container to be written to the global solution vector.

Reimplemented from Domain1D.

Definition at line 361 of file Boundary1D.h.

◆ _finalize()

void _finalize ( const double * x )

inlineoverridevirtual

In some cases, a domain may need to set parameters that depend on the initial solution estimate.

In such cases, the parameters may be set in method _finalize. This method is called just before the Newton solver is called, and the x array is guaranteed to be the local solution vector for this domain that will be used as the initial guess. If no such parameters need to be set, then method _finalize does not need to be overloaded.

Reimplemented from Domain1D.

Definition at line 365 of file Boundary1D.h.

◆ show()

void show ( const double * x )

overridevirtual

Print the solution.

Reimplemented from Domain1D.

Definition at line 758 of file Boundary1D.cpp.

Member Data Documentation

◆ m_kin

InterfaceKinetics* m_kin = nullptr

protected

Definition at line 372 of file Boundary1D.h.

◆ m_sphase

SurfPhase* m_sphase = nullptr

protected

Definition at line 373 of file Boundary1D.h.

◆ m_nsp

size_t m_nsp = 0

protected

Definition at line 374 of file Boundary1D.h.

◆ m_enabled

bool m_enabled = false

protected

Definition at line 375 of file Boundary1D.h.

◆ m_work

vector<double> m_work

protected

Definition at line 376 of file Boundary1D.h.

◆ m_fixed_cov

vector<double> m_fixed_cov

protected

Definition at line 377 of file Boundary1D.h.

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

Detailed Description

Public Member Functions

Protected Attributes

Additional Inherited Members

Constructor & Destructor Documentation

◆ ReactingSurf1D() [1/2]

◆ ReactingSurf1D() [2/2]

Member Function Documentation

◆ domainType()

◆ setKinetics()

◆ enableCoverageEquations()

◆ coverageEnabled()

◆ componentName()

◆ init()

◆ resetBadValues()

◆ eval()

◆ asArray()

◆ fromArray()

◆ _getInitialSoln()

◆ _finalize()

◆ show()

Member Data Documentation

◆ m_kin

◆ m_sphase

◆ m_nsp

◆ m_enabled

◆ m_work

◆ m_fixed_cov