A reacting surface. More...

#include <Boundary1D.h>

Inheritance diagram for ReactingSurf1D:

Detailed Description

A reacting surface.

Definition at line 364 of file Boundary1D.h.

Public Member Functions
	ReactingSurf1D ()
	Default constructor.

	ReactingSurf1D (shared_ptr< Solution > solution, const string &id="")
	Constructor with contents.

string	domainType () const override
	Domain type flag.

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

void	enableCoverageEquations (bool docov)
	Set whether to solve the equations for the surface species coverages.

bool	coverageEnabled ()
	Indicates whether the equations for the surface species coverages are being solved.

string	componentName (size_t n) const override
	Name of component `n`. 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
	Boundary1D ()
	Default constructor.

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 ()
	Get the number of species.

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 [kg/m²/s].

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 component `n`. May be overloaded.

void	setComponentName (size_t n, const string &name)
	Set the name of the component `n` to `name`.

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

void	setBounds (size_t n, double lower, double upper)
	Set the upper and lower bounds for a solution component, n.

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)
	Performs the setup required before starting a time-stepping solution.

void	setSteadyMode ()
	Set the internally-stored reciprocal of the time step to 0.0, which is used to indicate that the problem is in steady-state mode.

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
	Returns the index of the solution vector, which corresponds to component n at grid point j.

double	value (const double *x, size_t n, size_t j) const
	Returns the value of solution component n at grid point j of the solution vector x.

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
	Return the size of the solution vector (the product of m_nv and m_points).

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
	Returns the identifying tag for this domain.

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
	Get the coordinate [m] of the point with local index `jlocal`

double	zmin () const
	Get the coordinate [m] of the first (leftmost) grid point in this domain.

double	zmax () const
	Get the coordinate [m] of the last (rightmost) grid point in this domain.

void	setProfile (const string &name, double values, double soln)
	Set initial values for a component at each grid point.

vector< double > &	grid ()
	Access the array of grid coordinates [m].

const vector< double > &	grid () const
	Access the array of grid coordinates [m].

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
	surface kinetics mechanism

SurfPhase *	m_sphase = nullptr
	phase representing the surface species

size_t	m_nsp = 0
	the number of surface phase species

bool	m_enabled = false
	True if coverage equations are being solved.

vector< double >	m_work
	temporary vector used to store coverages and production rates.

vector< double >	m_fixed_cov
	Fixed values of the coverages used when coverage equations are not being solved.

Protected Attributes inherited from Boundary1D
Flow1D *	m_flow_left = nullptr
	Flow domain to the left of this boundary.

Flow1D *	m_flow_right = nullptr

size_t	m_left_nv = 0
	Flow domain to the right of this boundary.

size_t	m_right_nv = 0
	Number of state vector components in right flow domain.

size_t	m_left_nsp = 0
	Number of species in left flow domain.

size_t	m_right_nsp = 0
	Number of species in right flow domain.

ThermoPhase *	m_phase_left = nullptr
	Thermo object used by left flow domain.

ThermoPhase *	m_phase_right = nullptr
	Thermo object used by right flow domain.

double	m_temp = 0.0
	Temperature of the boundary.

double	m_mdot = 0.0
	Mass flow rate at the boundary.

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

double	m_rdt = 0.0
	Reciprocal of the time step.

size_t	m_nv = 0
	Number of solution components.

size_t	m_points
	Number of grid points.

vector< double >	m_slast
	Solution vector at the last time step.

vector< double >	m_max
	Upper bounds on solution components.

vector< double >	m_min
	Lower bounds on solution components.

vector< double >	m_rtol_ss
	Relative tolerances for steady mode.

vector< double >	m_rtol_ts
	Relative tolerances for transient mode.

vector< double >	m_atol_ss
	Absolute tolerances for steady mode.

vector< double >	m_atol_ts
	Absolute tolerances for transient mode.

vector< double >	m_z
	1D spatial grid coordinates

OneDim *	m_container = nullptr
	Parent OneDim simulation containing this and adjacent domains.

size_t	m_index
	Left-to-right location of this domain.

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

size_t	m_jstart = 0
	Index of the first point in this domain in the global point list.

Domain1D *	m_left = nullptr
	Pointer to the domain to the left.

Domain1D *	m_right = nullptr
	Pointer to the domain to the right.

string	m_id
	Identity tag for the domain.

unique_ptr< Refiner >	m_refiner
	Refiner object used for placing grid points.

vector< string >	m_name
	Names of solution components.

int	m_bw = -1
	See bandwidth()

bool	m_force_full_update = false
	see forceFullUpdate()

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

Additional Inherited Members
Protected Member Functions inherited from Boundary1D
void	_init (size_t n)
	Initialize member variables based on the adjacent domains.

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 ( )

Default constructor.

Definition at line 601 of file Boundary1D.cpp.

◆ ReactingSurf1D() [2/2]

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

Constructor with contents.

Parameters

solution	Solution representing contents of adjacent flow domain
id	Name used to identify this domain

Definition at line 607 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 375 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 628 of file Boundary1D.cpp.

◆ enableCoverageEquations()

void enableCoverageEquations ( bool docov )

inline

Set whether to solve the equations for the surface species coverages.

Definition at line 382 of file Boundary1D.h.

◆ coverageEnabled()

bool coverageEnabled ( )

inline

Indicates whether the equations for the surface species coverages are being solved.

Definition at line 388 of file Boundary1D.h.

◆ componentName()

string componentName ( size_t n ) const

overridevirtual

Name of component n. May be overloaded.

Reimplemented from Domain1D.

Definition at line 641 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 650 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 664 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

[in]	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 670 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 753 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 772 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 402 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 406 of file Boundary1D.h.

◆ show()

void show ( const double * x )

overridevirtual

Print the solution.

Parameters

x	Pointer to the local portion of the system state vector

Reimplemented from Domain1D.

Definition at line 785 of file Boundary1D.cpp.

Member Data Documentation

◆ m_kin

InterfaceKinetics* m_kin = nullptr

protected

surface kinetics mechanism

Definition at line 413 of file Boundary1D.h.

◆ m_sphase

SurfPhase* m_sphase = nullptr

protected

phase representing the surface species

Definition at line 414 of file Boundary1D.h.

◆ m_nsp

size_t m_nsp = 0

protected

the number of surface phase species

Definition at line 415 of file Boundary1D.h.

◆ m_enabled

bool m_enabled = false

protected

True if coverage equations are being solved.

Definition at line 416 of file Boundary1D.h.

◆ m_work

vector<double> m_work

protected

temporary vector used to store coverages and production rates.

Size is total number of species in the kinetic mechanism

Definition at line 420 of file Boundary1D.h.

◆ m_fixed_cov

vector<double> m_fixed_cov

protected

Fixed values of the coverages used when coverage equations are not being solved.

Length is m_nsp.

Definition at line 424 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