A reacting surface. More...

#include <Boundary1D.h>

Inheritance diagram for ReactingSurf1D:

Collaboration diagram for ReactingSurf1D:

Public Member Functions
void	setKineticsMgr (InterfaceKinetics *kin)

void	enableCoverageEquations (bool docov)

bool	coverageEnabled ()

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

virtual void	init ()

virtual void	resetBadValues (double *xg)

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

virtual XML_Node &	save (XML_Node &o, const double *const soln)
	Save the current solution for this domain into an XML_Node. More...

virtual void	restore (const XML_Node &dom, double *soln, int loglevel)
	Restore the solution for this domain from an XML_Node. More...

virtual AnyMap	serialize (const double *soln) const
	Save the state of this domain as an AnyMap. More...

virtual void	restore (const AnyMap &state, double *soln, int loglevel)
	Restore the solution for this domain from an AnyMap. More...

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. More...

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

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

Public Member Functions inherited from Boundary1D
virtual void	setTemperature (double t)
	Set the temperature. More...

virtual double	temperature ()
	Temperature [K]. More...

virtual size_t	nSpecies ()

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

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

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

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

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

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

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

	Domain1D (const Domain1D &)=delete

Domain1D &	operator= (const Domain1D &)=delete

int	domainType ()
	Domain type flag. More...

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

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

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

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

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

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

virtual void	setInitialState (doublereal *xlocal=0)

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

virtual void	resize (size_t nv, size_t np)

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

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

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

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

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

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

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

void	setComponentName (size_t n, const std::string &name)

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

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

void	needJacUpdate ()

size_t	index (size_t n, size_t j) const

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

virtual void	setJac (MultiJac *jac)

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. More...

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

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

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

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

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

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

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

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

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

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

std::string	id () const

virtual void	showSolution_s (std::ostream &s, const doublereal *x)

doublereal	z (size_t jlocal) const

doublereal	zmin () const

doublereal	zmax () const

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

vector_fp &	grid ()

const vector_fp &	grid () const

doublereal	grid (size_t point) const

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

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

Protected Attributes
InterfaceKinetics *	m_kin

SurfPhase *	m_sphase

size_t	m_surfindex

size_t	m_nsp

bool	m_enabled

vector_fp	m_work

vector_fp	m_fixed_cov

Protected Attributes inherited from Boundary1D
StFlow *	m_flow_left

StFlow *	m_flow_right

size_t	m_ilr

size_t	m_left_nv

size_t	m_right_nv

size_t	m_left_loc

size_t	m_right_loc

size_t	m_left_points

size_t	m_left_nsp

size_t	m_right_nsp

size_t	m_sp_left

size_t	m_sp_right

size_t	m_start_left

size_t	m_start_right

ThermoPhase *	m_phase_left

ThermoPhase *	m_phase_right

double	m_temp

double	m_mdot

Protected Attributes inherited from Domain1D
doublereal	m_rdt

size_t	m_nv

size_t	m_points

vector_fp	m_slast

vector_fp	m_max

vector_fp	m_min

vector_fp	m_rtol_ss

vector_fp	m_rtol_ts

vector_fp	m_atol_ss

vector_fp	m_atol_ts

vector_fp	m_z

OneDim *	m_container

size_t	m_index

int	m_type

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

size_t	m_jstart

Domain1D *	m_left

Domain1D *	m_right

std::string	m_id
	Identity tag for the domain. More...

std::unique_ptr< Refiner >	m_refiner

std::vector< std::string >	m_name

int	m_bw

bool	m_force_full_update

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

Detailed Description

A reacting surface.

Definition at line 283 of file Boundary1D.h.

Constructor & Destructor Documentation

◆ ReactingSurf1D()

ReactingSurf1D ( )

Definition at line 724 of file Boundary1D.cpp.

Member Function Documentation

◆ setKineticsMgr()

void setKineticsMgr ( InterfaceKinetics * kin )

Definition at line 732 of file Boundary1D.cpp.

◆ enableCoverageEquations()

void enableCoverageEquations ( bool docov )

inline

Definition at line 290 of file Boundary1D.h.

◆ coverageEnabled()

bool coverageEnabled ( )

inline

Definition at line 294 of file Boundary1D.h.

◆ componentName()

string componentName ( size_t n ) const

virtual

Name of the nth component. May be overloaded.

Reimplemented from Domain1D.

Definition at line 741 of file Boundary1D.cpp.

References Phase::speciesName().

◆ init()

void init ( )

virtual

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 750 of file Boundary1D.cpp.

References Kinetics::nTotalSpecies().

◆ resetBadValues()

void resetBadValues ( double * xg )

virtual

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 763 of file Boundary1D.cpp.

References SurfPhase::getCoverages(), Domain1D::loc(), and SurfPhase::setCoverages().

◆ eval()

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

virtual

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 769 of file Boundary1D.cpp.

References Domain1D::firstPoint(), Kinetics::getNetProductionRates(), Kinetics::kineticsSpeciesIndex(), Domain1D::lastPoint(), Domain1D::loc(), Phase::molecularWeights(), Domain1D::nComponents(), Kinetics::nPhases(), Domain1D::nPoints(), Cantera::npos, Domain1D::prevSoln(), StFlow::rightExcessSpecies(), SurfPhase::setCoveragesNoNorm(), StFlow::setGas(), Phase::setTemperature(), SurfPhase::siteDensity(), SurfPhase::size(), and Kinetics::thermo().

◆ save()

XML_Node & save	(	XML_Node &	o,
		const double *const	sol
	)

virtual

Save the current solution for this domain into an XML_Node.

Base class version of the general domain1D save function. Derived classes should call the base class method in addition to saving their own data.

Parameters

o	XML_Node to save the solution to.
sol	Current value of the solution vector. The object will pick out which part of the solution vector pertains to this object.

Returns: XML_Node created to represent this domain

Deprecated:: The XML output format is deprecated and will be removed in Cantera 3.0.

Reimplemented from Domain1D.

Definition at line 853 of file Boundary1D.cpp.

References XML_Node::addAttribute(), Cantera::addFloat(), Domain1D::loc(), Domain1D::save(), and Phase::speciesName().

◆ restore() [1/2]

void restore	(	const XML_Node &	dom,
		double *	soln,
		int	loglevel
	)

virtual

Restore the solution for this domain from an XML_Node.

Base class version of the general Domain1D restore function. Derived classes should call the base class method in addition to restoring their own data.

Parameters

dom	XML_Node for this domain
soln	Current value of the solution vector, local to this object.
loglevel	0 to suppress all output; 1 to show warnings; 2 for verbose output

Deprecated:: The XML input format is deprecated and will be removed in Cantera 3.0.

Reimplemented from Domain1D.

Definition at line 865 of file Boundary1D.cpp.

References XML_Node::attrib(), XML_Node::child(), XML_Node::fp_value(), Cantera::getFloat(), XML_Node::name(), XML_Node::nChildren(), Cantera::npos, Domain1D::resize(), Domain1D::restore(), SurfPhase::setCoverages(), and Phase::speciesIndex().

◆ serialize()

AnyMap serialize ( const double * soln ) const

virtual

Save the state of this domain as an AnyMap.

Parameters

soln	local solution vector for this domain

Reimplemented from Domain1D.

Definition at line 886 of file Boundary1D.cpp.

References AnyValue::asString(), AnyValue::empty(), AnyBase::getMetadata(), ThermoPhase::input(), Phase::name(), Domain1D::serialize(), and Phase::speciesName().

◆ restore() [2/2]

void restore	(	const AnyMap &	state,
		double *	soln,
		int	loglevel
	)

virtual

Restore the solution for this domain from an AnyMap.

Parameters

[in]	state	AnyMap defining the state of this domain
[out]	soln	Value of the solution vector, local to this domain
[in]	loglevel	0 to suppress all output; 1 to show warnings; 2 for verbose output

Reimplemented from Domain1D.

Definition at line 903 of file Boundary1D.cpp.

References AnyMap::getDouble(), Phase::name(), Cantera::npos, Domain1D::restore(), Phase::speciesIndex(), Phase::speciesName(), and Cantera::warn_user().

◆ _getInitialSoln()

virtual void _getInitialSoln ( double * x )

inlinevirtual

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 311 of file Boundary1D.h.

References SurfPhase::getCoverages().

◆ _finalize()

virtual void _finalize ( const double * x )

inlinevirtual

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 315 of file Boundary1D.h.

◆ showSolution()

void showSolution ( const double * x )

virtual

Print the solution.

Reimplemented from Domain1D.

Definition at line 925 of file Boundary1D.cpp.

References Phase::speciesName(), and Cantera::writelog().

Member Data Documentation

◆ m_kin

InterfaceKinetics* m_kin

protected

Definition at line 322 of file Boundary1D.h.

◆ m_sphase

SurfPhase* m_sphase

protected

Definition at line 323 of file Boundary1D.h.

◆ m_surfindex

size_t m_surfindex

protected

Definition at line 324 of file Boundary1D.h.

◆ m_nsp

size_t m_nsp

protected

Definition at line 324 of file Boundary1D.h.

◆ m_enabled

bool m_enabled

protected

Definition at line 325 of file Boundary1D.h.

◆ m_work

vector_fp m_work

protected

Definition at line 326 of file Boundary1D.h.

◆ m_fixed_cov

vector_fp m_fixed_cov

protected

Definition at line 327 of file Boundary1D.h.

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

Public Member Functions

Protected Attributes

Additional Inherited Members

Detailed Description

Constructor & Destructor Documentation

◆ ReactingSurf1D()

Member Function Documentation

◆ setKineticsMgr()

◆ enableCoverageEquations()

◆ coverageEnabled()

◆ componentName()

◆ init()

◆ resetBadValues()

◆ eval()

◆ save()

◆ restore() [1/2]

◆ serialize()

◆ restore() [2/2]

◆ _getInitialSoln()

◆ _finalize()

◆ showSolution()

Member Data Documentation

◆ m_kin

◆ m_sphase

◆ m_surfindex

◆ m_nsp

◆ m_enabled

◆ m_work

◆ m_fixed_cov