Cantera  2.5.1
Public Member Functions | Protected Attributes | List of all members
ReactingSurf1D Class Reference

A reacting surface. More...

#include <Boundary1D.h>

Inheritance diagram for ReactingSurf1D:
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Collaboration diagram for ReactingSurf1D:
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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_Nodesave (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 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
 
Domain1Doperator= (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 OneDimcontainer () 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)
 
Refinerrefiner ()
 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 (i.e., left-most) grid point belonging to this domain. More...
 
size_t lastPoint () const
 The index of the last (i.e., 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...
 
Domain1Dleft () const
 Return a pointer to the left neighbor. More...
 
Domain1Dright () 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_fpgrid ()
 
const vector_fpgrid () 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 (e.g. More...
 

Protected Attributes

InterfaceKineticsm_kin
 
SurfPhasem_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
StFlowm_flow_left
 
StFlowm_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
 
ThermoPhasem_phase_left
 
ThermoPhasem_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
 
OneDimm_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
 
Domain1Dm_left
 
Domain1Dm_right
 
std::string m_id
 Identity tag for the domain. More...
 
std::string m_desc
 
std::unique_ptr< Refinerm_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 291 of file Boundary1D.h.

Member Function Documentation

◆ componentName()

string componentName ( size_t  n) const
virtual

Name of the nth component. May be overloaded.

Reimplemented from Domain1D.

Definition at line 612 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 621 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 634 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
jGrid point at which to update the residual
[in]xState vector
[out]rresidual vector
[out]maskBoolean mask indicating whether each solution component has a time derivative (1) or not (0).
[in]rdtReciprocal of the timestep (rdt=0 implies steady- state.)

Reimplemented from Domain1D.

Definition at line 640 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
oXML_Node to save the solution to.
solCurrent 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 724 of file Boundary1D.cpp.

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

◆ restore()

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
domXML_Node for this domain
solnCurrent value of the solution vector, local to this object.
loglevel0 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 736 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().

◆ _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 317 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 321 of file Boundary1D.h.

◆ showSolution()

void showSolution ( const double *  x)
virtual

Print the solution.

Reimplemented from Domain1D.

Definition at line 757 of file Boundary1D.cpp.

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


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