Cantera 2.6.0

Public Member Functions | Public Attributes | Private Member Functions | Private Attributes | List of all members
solveSP Class Reference

Method to solve a pseudo steady state surface problem. More...

`#include <solveSP.h>`

Collaboration diagram for solveSP:
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## Public Member Functions
| solveSP (ImplicitSurfChem *surfChemPtr, int bulkFunc=BULK_ETCH)
| Constructor for the object. More...
| ~solveSP ()
| Destructor. Deletes the integrator. More...
int | solveSurfProb (int ifunc, doublereal time_scale, doublereal TKelvin, doublereal PGas, doublereal reltol, doublereal abstol)
| Main routine that actually calculates the pseudo steady state of the surface problem. More...

## Public Attributes
int | m_ioflag

## Private Member Functions
| solveSP (const solveSP &right)
| Unimplemented private copy constructor. More...
solveSP & | operator= (const solveSP &right)
| Unimplemented private assignment operator. More...
void | print_header (int ioflag, int ifunc, doublereal time_scale, int damping, doublereal reltol, doublereal abstol)
| Printing routine that optionally gets called at the start of every invocation. More...
void | printIteration (int ioflag, doublereal damp, int label_d, int label_t, doublereal inv_t, doublereal t_real, size_t iter, doublereal update_norm, doublereal resid_norm, bool do_time, bool final=false)
| Printing routine that gets called after every iteration. More...
doublereal | calc_t (doublereal netProdRateSolnSP[], doublereal XMolSolnSP[], int *label, int *label_old, doublereal *label_factor, int ioflag)
| Calculate a conservative delta T to use in a pseudo-steady state algorithm. More...
void | calcWeights (doublereal wtSpecies[], doublereal wtResid[], const Array2D &Jac, const doublereal CSolnSP[], const doublereal abstol, const doublereal reltol)
| Calculate the solution and residual weights. More...
void | updateState (const doublereal *cSurfSpec)
| Update the surface states of the surface phases. More...
void | updateMFSolnSP (doublereal *XMolSolnSP)
| Update mole fraction vector consisting of unknowns in surface problem. More...
void | updateMFKinSpecies (doublereal *XMolKinSp, int isp)
| Update the mole fraction vector for a specific kinetic species vector corresponding to one InterfaceKinetics object. More...
void | evalSurfLarge (const doublereal *CSolnSP)
| Update the vector that keeps track of the largest species in each surface phase. More...
void | fun_eval (doublereal *resid, const doublereal *CSolnSP, const doublereal *CSolnOldSP, const bool do_time, const doublereal deltaT)
| Main Function evaluation. More...
void | resjac_eval (DenseMatrix &jac, doublereal *resid, doublereal *CSolnSP, const doublereal *CSolnSPOld, const bool do_time, const doublereal deltaT)
| Main routine that calculates the current residual and Jacobian. More...

## Private Attributes
ImplicitSurfChem * | m_SurfChemPtr
| Pointer to the manager of the implicit surface chemistry problem. More...
std::vector< InterfaceKinetics * > & | m_objects
| Vector of interface kinetics objects. More...
size_t | m_neq
| Total number of equations to solve in the implicit problem. More...
int | m_bulkFunc
| This variable determines how the bulk phases are to be handled. More...
size_t | m_numSurfPhases
| Number of surface phases in the surface problem. More...
size_t | m_numTotSurfSpecies
| Total number of surface species in all surface phases. More...
std::vector< size_t > | m_indexKinObjSurfPhase
| Mapping between the surface phases and the InterfaceKinetics objects. More...
std::vector< size_t > | m_nSpeciesSurfPhase
| Vector of length number of surface phases containing the number of surface species in each phase. More...
std::vector< SurfPhase * > | m_ptrsSurfPhase
| Vector of surface phase pointers. More...
std::vector< size_t > | m_eqnIndexStartSolnPhase
| Index of the start of the unknowns for each solution phase. More...
std::vector< size_t > | m_kinObjPhaseIDSurfPhase
| Phase ID in the InterfaceKinetics object of the surface phase. More...
size_t | m_numBulkPhasesSS
| Total number of volumetric condensed phases included in the steady state problem handled by this routine. More...
std::vector< size_t > | m_numBulkSpecies
| Vector of number of species in the m_numBulkPhases phases. More...
size_t | m_numTotBulkSpeciesSS
| Total number of species in all bulk phases. More...
std::vector< ThermoPhase * > | m_bulkPhasePtrs
| Vector of bulk phase pointers, length is equal to m_numBulkPhases. More...
std::vector< size_t > | m_kinSpecIndex
| Index between the equation index and the position in the kinetic species array for the appropriate kinetics operator. More...
std::vector< size_t > | m_kinObjIndex
| Index between the equation index and the index of the InterfaceKinetics object. More...
std::vector< size_t > | m_spSurfLarge
| Vector containing the indices of the largest species in each surface phase. More...
doublereal | m_atol
| The absolute tolerance in real units. units are (kmol/m2) More...
doublereal | m_rtol
| The relative error tolerance. More...
doublereal | m_maxstep
| maximum value of the time step. units = seconds More...
size_t | m_maxTotSpecies
| Maximum number of species in any single kinetics operator -> also maxed wrt the total # of solution species. More...
vector_fp | m_netProductionRatesSave
| Temporary vector with length equal to max m_maxTotSpecies. More...
vector_fp | m_numEqn1
| Temporary vector with length equal to max m_maxTotSpecies. More...
vector_fp | m_numEqn2
| Temporary vector with length equal to max m_maxTotSpecies. More...
vector_fp | m_CSolnSave
| Temporary vector with length equal to max m_maxTotSpecies. More...
vector_fp | m_CSolnSP
| Solution vector. length MAX(1, m_neq) More...
vector_fp | m_CSolnSPInit
| Saved initial solution vector. length MAX(1, m_neq) More...
vector_fp | m_CSolnSPOld
| Saved solution vector at the old time step. length MAX(1, m_neq) More...
vector_fp | m_wtResid
| Weights for the residual norm calculation. length MAX(1, m_neq) More...
vector_fp | m_wtSpecies
| Weights for the species concentrations norm calculation. More...
vector_fp | m_resid
| Residual for the surface problem. More...
vector_fp | m_XMolKinSpecies
| Vector of mole fractions. length m_maxTotSpecies. More...
DenseMatrix | m_Jac
| Jacobian. More...

## Detailed Description

Method to solve a pseudo steady state surface problem.

The following class handles solving the surface problem. The calculation uses Newton's method to obtain the surface fractions of the surface and bulk species by requiring that the surface species production rate = 0 and that the either the bulk fractions are proportional to their production rates or they are constants.

Currently, the bulk mole fractions are treated as constants. Implementation of their being added to the unknown solution vector is delayed.

Lets introduce the unknown vector for the "surface problem". The surface problem is defined as the evaluation of the surface site fractions for multiple surface phases. The unknown vector will consist of the vector of surface concentrations for each species in each surface vector. Species are grouped first by their surface phases

- C_i_j = Concentration of the ith species in the jth surface phase
- Nj = number of surface species in the jth surface phase

The unknown solution vector is defined as follows:

C_i_j | kindexSP
--- | ---
C_0_0 | 0
C_1_0 | 1
C_2_0 | 2
. . . | ...
C_N0-1_0 | N0-1
C_0_1 | N0
C_1_1 | N0+1
C_2_1 | N0+2
. . . | ...
C_N1-1_1 | NO+N1-1

Note there are a couple of different types of species indices floating around in the formulation of this object.

kindexSP: This is the species index in the contiguous vector of unknowns for the surface problem.

Note, in the future, BULK_DEPOSITION systems will be added, and the solveSP unknown vector will get more complicated. It will include the mole fraction and growth rates of specified bulk phases

Indices which relate to individual kinetics objects use the suffix KSI (kinetics species index).

## Solution Method

This routine is typically used within a residual calculation in a large code. It's typically invoked millions of times for large calculations, and it must work every time. Therefore, requirements demand that it be robust but also efficient.

The solution methodology is largely determined by the `ifunc` parameter, that is input to the solution object. This parameter may have one of the values defined in Surface Problem Solver Methods.

### Pseudo time stepping algorithm:

The time step is determined from sdot[], so that the time step doesn't ever change the value of a variable by more than 100%.

This algorithm does use a damped Newton's method to relax the equations. Damping is based on a "delta damping" technique. The solution unknowns are not allowed to vary too much between iterations.

`EXTRA_ACCURACY`: A constant that is the ratio of the required update norm in this Newton iteration compared to that in the nonlinear solver. A value of 0.1 is used so surface species are safely overconverged.

Functions called:

- `ct_dgetrf` – First half of LAPACK direct solve of a full Matrix
- `ct_dgetrs` – Second half of LAPACK direct solve of a full matrix. Returns solution vector in the right-hand-side vector, resid.

Definition at line 138 of file solveSP.h.

## Constructor & Destructor Documentation

## ◆ solveSP() [1/2]

solveSP | ( | ImplicitSurfChem * | surfChemPtr,
|  | int | bulkFunc = `BULK_ETCH`
| ) |  |

Constructor for the object.

Parameters

  surfChemPtr | Pointer to the ImplicitSurfChem object that defines the surface problem to be solved.
  bulkFunc | Integer representing how the bulk phases should be handled. See Surface Problem Bulk Phase Mode. Currently, only the default value of BULK_ETCH is supported.

Definition at line 23 of file solveSP.cpp.

References BULK_DEPOSITION, Kinetics::kineticsSpeciesIndex(), solveSP::m_CSolnSave, solveSP::m_CSolnSP, solveSP::m_CSolnSPInit, solveSP::m_CSolnSPOld, solveSP::m_eqnIndexStartSolnPhase, solveSP::m_indexKinObjSurfPhase, solveSP::m_Jac, solveSP::m_kinObjIndex, solveSP::m_kinObjPhaseIDSurfPhase, solveSP::m_kinSpecIndex, solveSP::m_maxTotSpecies, solveSP::m_neq, solveSP::m_netProductionRatesSave, solveSP::m_nSpeciesSurfPhase, solveSP::m_numBulkPhasesSS, solveSP::m_numEqn1, solveSP::m_numEqn2, solveSP::m_numSurfPhases, solveSP::m_numTotBulkSpeciesSS, solveSP::m_numTotSurfSpecies, solveSP::m_objects, solveSP::m_ptrsSurfPhase, solveSP::m_resid, solveSP::m_spSurfLarge, solveSP::m_wtResid, solveSP::m_wtSpecies, solveSP::m_XMolKinSpecies, Cantera::npos, Phase::nSpecies(), DenseMatrix::resize(), Kinetics::surfacePhaseIndex(), and Kinetics::thermo().

## ◆ ~solveSP()

~solveSP | ( |  | ) |
| inline

Destructor. Deletes the integrator.

Definition at line 152 of file solveSP.h.

## ◆ solveSP() [2/2]

solveSP | ( | const solveSP & | right | ) |
| private

Unimplemented private copy constructor.

## Member Function Documentation

## ◆ operator=()

solveSP & operator= | ( | const solveSP & | right | ) |
| private

Unimplemented private assignment operator.

## ◆ solveSurfProb()

int solveSurfProb | ( | int | ifunc,
|  | doublereal | time_scale,
|  | doublereal | TKelvin,
|  | doublereal | PGas,
|  | doublereal | reltol,
|  | doublereal | abstol
| ) |  |

Main routine that actually calculates the pseudo steady state of the surface problem.

The actual converged solution is returned as part of the internal state of the InterfaceKinetics objects.

Uses Newton's method to get the surface fractions of the surface and bulk species by requiring that the surface species production rate = 0 and that the bulk fractions are proportional to their production rates.

Parameters

  ifunc | Determines the type of solution algorithm to be used. See Surface Problem Solver Methods for possible values.
  time_scale | Time over which to integrate the surface equations, where applicable
  TKelvin | Temperature (kelvin)
  PGas | Pressure (pascals)
  reltol | Relative tolerance to use
  abstol | absolute tolerance.

Returns
  1 if the surface problem is successfully solved. -1 if the surface problem wasn't solved successfully. Note the actual converged solution is returned as part of the internal state of the InterfaceKinetics objects.

Definition at line 113 of file solveSP.cpp.

References solveSP::calc_t(), solveSP::calcWeights(), solveSP::evalSurfLarge(), solveSP::fun_eval(), solveSP::m_CSolnSP, solveSP::m_CSolnSPInit, solveSP::m_CSolnSPOld, solveSP::m_Jac, solveSP::m_neq, solveSP::m_netProductionRatesSave, solveSP::m_nSpeciesSurfPhase, solveSP::m_numEqn1, solveSP::m_numSurfPhases, solveSP::m_ptrsSurfPhase, solveSP::m_resid, solveSP::m_wtResid, solveSP::m_wtSpecies, solveSP::m_XMolKinSpecies, solveSP::print_header(), solveSP::printIteration(), solveSP::resjac_eval(), SFLUX_INITIALIZE, SFLUX_JACOBIAN, SFLUX_TRANSIENT, Cantera::solve(), solveSP::updateState(), Cantera::writelog(), and Cantera::writelogf().

## ◆ print_header()

void print_header | ( | int | ioflag,
|  | int | ifunc,
|  | doublereal | time_scale,
|  | int | damping,
|  | doublereal | reltol,
|  | doublereal | abstol
| ) |  |
| private

Printing routine that optionally gets called at the start of every invocation.

Definition at line 637 of file solveSP.cpp.

References BULK_DEPOSITION, BULK_ETCH, solveSP::m_bulkFunc, SFLUX_INITIALIZE, SFLUX_JACOBIAN, SFLUX_RESIDUAL, SFLUX_TRANSIENT, Cantera::writelog(), and Cantera::writelogf().

Referenced by solveSP::solveSurfProb().

## ◆ printIteration()

void printIteration | ( | int | ioflag,
|  | doublereal | damp,
|  | int | label_d,
|  | int | label_t,
|  | doublereal | inv_t,
|  | doublereal | t_real,
|  | size_t | iter,
|  | doublereal | update_norm,
|  | doublereal | resid_norm,
|  | bool | do_time,
|  | bool | final = `false`
| ) |  |
| private

Printing routine that gets called after every iteration.

Definition at line 686 of file solveSP.cpp.

References solveSP::m_kinObjIndex, solveSP::m_kinSpecIndex, solveSP::m_objects, Cantera::writelog(), and Cantera::writelogf().

Referenced by solveSP::solveSurfProb().

## ◆ calc_t()

doublereal calc_t | ( | doublereal | netProdRateSolnSP[],
|  | doublereal | XMolSolnSP[],
|  | int * | label,
|  | int * | label_old,
|  | doublereal * | label_factor,
|  | int | ioflag
| ) |  |
| private

Calculate a conservative delta T to use in a pseudo-steady state algorithm.

This routine calculates a pretty conservative 1/del_t based on MAX_i(sdot_i/(X_i*SDen0)). This probably guarantees diagonal dominance.

Small surface fractions are allowed to intervene in the del_t determination, no matter how small. This may be changed. Now minimum changed to 1.0e-12,

Maximum time step set to time_scale.

Parameters

  netProdRateSolnSP | Output variable. Net production rate of all of the species in the solution vector.
  XMolSolnSP | output variable. Mole fraction of all of the species in the solution vector
  label | Output variable. Pointer to the value of the species index (kindexSP) that is controlling the time step
  label_old | Output variable. Pointer to the value of the species index (kindexSP) that controlled the time step at the previous iteration
  label_factor | Output variable. Pointer to the current factor that is used to indicate the same species is controlling the time step.
  ioflag | Level of the output requested.

Returns
  the 1. / delta T to be used on the next step

Definition at line 591 of file solveSP.cpp.

References Kinetics::getNetProductionRates(), Kinetics::kineticsSpeciesIndex(), solveSP::m_nSpeciesSurfPhase, solveSP::m_numEqn1, solveSP::m_numSurfPhases, solveSP::m_objects, Phase::molarDensity(), Kinetics::surfacePhaseIndex(), Kinetics::thermo(), and solveSP::updateMFSolnSP().

Referenced by solveSP::solveSurfProb().

## ◆ calcWeights()

void calcWeights | ( | doublereal | wtSpecies[],
|  | doublereal | wtResid[],
|  | const Array2D & | Jac,
|  | const doublereal | CSolnSP[],
|  | const doublereal | abstol,
|  | const doublereal | reltol
| ) |  |
| private

Calculate the solution and residual weights.

Parameters

  wtSpecies | Weights to use for the soln unknowns. These are in concentration units
  wtResid | Weights to sue for the residual unknowns.
  Jac | Jacobian. Row sum scaling is used for the Jacobian
  CSolnSP | Solution vector for the surface problem
  abstol | Absolute error tolerance
  reltol | Relative error tolerance

Definition at line 558 of file solveSP.cpp.

References BULK_DEPOSITION, solveSP::m_bulkFunc, solveSP::m_bulkPhasePtrs, solveSP::m_neq, solveSP::m_nSpeciesSurfPhase, solveSP::m_numBulkPhasesSS, solveSP::m_numBulkSpecies, solveSP::m_numSurfPhases, and solveSP::m_ptrsSurfPhase.

Referenced by solveSP::solveSurfProb().

## ◆ updateState()

void updateState | ( | const doublereal * | cSurfSpec | ) |
| private

Update the surface states of the surface phases.

Definition at line 296 of file solveSP.cpp.

References solveSP::m_nSpeciesSurfPhase, solveSP::m_numSurfPhases, and solveSP::m_ptrsSurfPhase.

Referenced by solveSP::fun_eval(), and solveSP::solveSurfProb().

## ◆ updateMFSolnSP()

void updateMFSolnSP | ( | doublereal * | XMolSolnSP | ) |
| private

Update mole fraction vector consisting of unknowns in surface problem.

Parameters

  XMolSolnSP | Vector of mole fractions for the unknowns in the surface problem.

Definition at line 305 of file solveSP.cpp.

References solveSP::m_eqnIndexStartSolnPhase, solveSP::m_numSurfPhases, and solveSP::m_ptrsSurfPhase.

Referenced by solveSP::calc_t().

## ◆ updateMFKinSpecies()

void updateMFKinSpecies | ( | doublereal * | XMolKinSp,
|  | int | isp
| ) |  |
| private

Update the mole fraction vector for a specific kinetic species vector corresponding to one InterfaceKinetics object.

Parameters

  XMolKinSp | Mole fraction vector corresponding to a particular kinetic species for a single InterfaceKinetics Object This is a vector over all the species in all of the phases in the InterfaceKinetics object
  isp | ID of the InterfaceKinetics Object.

Definition at line 313 of file solveSP.cpp.

References Phase::getMoleFractions(), Kinetics::kineticsSpeciesIndex(), solveSP::m_objects, Kinetics::nPhases(), and Kinetics::thermo().

## ◆ evalSurfLarge()

void evalSurfLarge | ( | const doublereal * | CSolnSP | ) |
| private

Update the vector that keeps track of the largest species in each surface phase.

Parameters

  CSolnSP | Vector of the current values of the surface concentrations in all of the surface species.

Definition at line 322 of file solveSP.cpp.

References solveSP::m_nSpeciesSurfPhase, solveSP::m_numSurfPhases, and solveSP::m_spSurfLarge.

Referenced by solveSP::solveSurfProb().

## ◆ fun_eval()

void fun_eval | ( | doublereal * | resid,
|  | const doublereal * | CSolnSP,
|  | const doublereal * | CSolnOldSP,
|  | const bool | do_time,
|  | const doublereal | deltaT
| ) |  |
| private

Main Function evaluation.

Parameters

  resid | output Vector of residuals, length = m_neq
  CSolnSP | Vector of species concentrations, unknowns in the problem, length = m_neq
  CSolnOldSP | Old Vector of species concentrations, unknowns in the problem, length = m_neq
  do_time | Calculate a time dependent residual
  deltaT | Delta time for time dependent problem.

Definition at line 338 of file solveSP.cpp.

References BULK_DEPOSITION, Kinetics::getNetProductionRates(), Kinetics::kineticsSpeciesIndex(), solveSP::m_bulkFunc, solveSP::m_bulkPhasePtrs, solveSP::m_indexKinObjSurfPhase, solveSP::m_netProductionRatesSave, solveSP::m_nSpeciesSurfPhase, solveSP::m_numBulkPhasesSS, solveSP::m_numEqn1, solveSP::m_numSurfPhases, solveSP::m_numTotSurfSpecies, solveSP::m_objects, solveSP::m_ptrsSurfPhase, solveSP::m_spSurfLarge, Kinetics::surfacePhaseIndex(), and solveSP::updateState().

Referenced by solveSP::resjac_eval(), and solveSP::solveSurfProb().

## ◆ resjac_eval()

void resjac_eval | ( | DenseMatrix & | jac,
|  | doublereal * | resid,
|  | doublereal * | CSolnSP,
|  | const doublereal * | CSolnSPOld,
|  | const bool | do_time,
|  | const doublereal | deltaT
| ) |  |
| private

Main routine that calculates the current residual and Jacobian.

Parameters

  jac | Jacobian to be evaluated.
  resid | output Vector of residuals, length = m_neq
  CSolnSP | Vector of species concentrations, unknowns in the problem, length = m_neq. These are tweaked in order to derive the columns of the Jacobian.
  CSolnSPOld | Old Vector of species concentrations, unknowns in the problem, length = m_neq
  do_time | Calculate a time dependent residual
  deltaT | Delta time for time dependent problem.

Definition at line 445 of file solveSP.cpp.

References BULK_DEPOSITION, solveSP::fun_eval(), solveSP::m_bulkFunc, solveSP::m_bulkPhasePtrs, solveSP::m_neq, solveSP::m_nSpeciesSurfPhase, solveSP::m_numBulkPhasesSS, solveSP::m_numBulkSpecies, solveSP::m_numEqn2, solveSP::m_numSurfPhases, and solveSP::m_ptrsSurfPhase.

Referenced by solveSP::solveSurfProb().

## Member Data Documentation

## ◆ m_SurfChemPtr

ImplicitSurfChem* m_SurfChemPtr
| private

Pointer to the manager of the implicit surface chemistry problem.

This object actually calls the current object. Thus, we are providing a loop-back functionality here.

Definition at line 311 of file solveSP.h.

## ◆ m_objects

std::vector<InterfaceKinetics*>& m_objects
| private

Vector of interface kinetics objects.

Each of these is associated with one and only one surface phase.

Definition at line 317 of file solveSP.h.

Referenced by solveSP::calc_t(), solveSP::fun_eval(), solveSP::printIteration(), solveSP::solveSP(), and solveSP::updateMFKinSpecies().

## ◆ m_neq

size_t m_neq
| private

Total number of equations to solve in the implicit problem.

Note, this can be zero, and frequently is

Definition at line 323 of file solveSP.h.

Referenced by solveSP::calcWeights(), solveSP::resjac_eval(), solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_bulkFunc

int m_bulkFunc
| private

This variable determines how the bulk phases are to be handled.

Possible values are given in Surface Problem Bulk Phase Mode.

Definition at line 329 of file solveSP.h.

Referenced by solveSP::calcWeights(), solveSP::fun_eval(), solveSP::print_header(), and solveSP::resjac_eval().

## ◆ m_numSurfPhases

size_t m_numSurfPhases
| private

Number of surface phases in the surface problem.

This number is equal to the number of InterfaceKinetics objects in the problem. (until further noted)

Definition at line 336 of file solveSP.h.

Referenced by solveSP::calc_t(), solveSP::calcWeights(), solveSP::evalSurfLarge(), solveSP::fun_eval(), solveSP::resjac_eval(), solveSP::solveSP(), solveSP::solveSurfProb(), solveSP::updateMFSolnSP(), and solveSP::updateState().

## ◆ m_numTotSurfSpecies

size_t m_numTotSurfSpecies
| private

Total number of surface species in all surface phases.

This is also the number of equations to solve for m_mode=0 system It's equal to the sum of the number of species in each of the m_numSurfPhases.

Definition at line 344 of file solveSP.h.

Referenced by solveSP::fun_eval(), and solveSP::solveSP().

## ◆ m_indexKinObjSurfPhase

std::vector<size_t> m_indexKinObjSurfPhase
| private

Mapping between the surface phases and the InterfaceKinetics objects.

Currently this is defined to be a 1-1 mapping (and probably assumed in some places) m_surfKinObjID[i] = i

Definition at line 352 of file solveSP.h.

Referenced by solveSP::fun_eval(), and solveSP::solveSP().

## ◆ m_nSpeciesSurfPhase

std::vector<size_t> m_nSpeciesSurfPhase
| private

Vector of length number of surface phases containing the number of surface species in each phase.

Length is equal to the number of surface phases, m_numSurfPhases

Definition at line 359 of file solveSP.h.

Referenced by solveSP::calc_t(), solveSP::calcWeights(), solveSP::evalSurfLarge(), solveSP::fun_eval(), solveSP::resjac_eval(), solveSP::solveSP(), solveSP::solveSurfProb(), and solveSP::updateState().

## ◆ m_ptrsSurfPhase

std::vector<SurfPhase*> m_ptrsSurfPhase
| private

Vector of surface phase pointers.

This is created during the constructor Length is equal to the number of surface phases, m_numSurfPhases

Definition at line 366 of file solveSP.h.

Referenced by solveSP::calcWeights(), solveSP::fun_eval(), solveSP::resjac_eval(), solveSP::solveSP(), solveSP::solveSurfProb(), solveSP::updateMFSolnSP(), and solveSP::updateState().

## ◆ m_eqnIndexStartSolnPhase

std::vector<size_t> m_eqnIndexStartSolnPhase
| private

Index of the start of the unknowns for each solution phase.

      i_eqn = m_eqnIndexStartPhase[isp]

isp is the phase id in the list of phases solved by the surface problem.

i_eqn is the equation number of the first unknown in the solution vector corresponding to isp'th phase.

Definition at line 378 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::updateMFSolnSP().

## ◆ m_kinObjPhaseIDSurfPhase

std::vector<size_t> m_kinObjPhaseIDSurfPhase
| private

Phase ID in the InterfaceKinetics object of the surface phase.

For each surface phase, this lists the PhaseId of the surface phase in the corresponding InterfaceKinetics object

Length is equal to m_numSurfPhases

Definition at line 387 of file solveSP.h.

Referenced by solveSP::solveSP().

## ◆ m_numBulkPhasesSS

size_t m_numBulkPhasesSS
| private

Total number of volumetric condensed phases included in the steady state problem handled by this routine.

This is equal to or less than the total number of volumetric phases in all of the InterfaceKinetics objects. We usually do not include bulk phases. Bulk phases are only included in the calculation when their domain isn't included in the underlying continuum model conservation equation system.

This is equal to 0, for the time being

Definition at line 400 of file solveSP.h.

Referenced by solveSP::calcWeights(), solveSP::fun_eval(), solveSP::resjac_eval(), and solveSP::solveSP().

## ◆ m_numBulkSpecies

std::vector<size_t> m_numBulkSpecies
| private

Vector of number of species in the m_numBulkPhases phases.

Length is number of bulk phases

Definition at line 406 of file solveSP.h.

Referenced by solveSP::calcWeights(), and solveSP::resjac_eval().

## ◆ m_numTotBulkSpeciesSS

size_t m_numTotBulkSpeciesSS
| private

Total number of species in all bulk phases.

This is also the number of bulk equations to solve when bulk equation solving is turned on.

Definition at line 413 of file solveSP.h.

Referenced by solveSP::solveSP().

## ◆ m_bulkPhasePtrs

std::vector<ThermoPhase*> m_bulkPhasePtrs
| private

Vector of bulk phase pointers, length is equal to m_numBulkPhases.

Definition at line 416 of file solveSP.h.

Referenced by solveSP::calcWeights(), solveSP::fun_eval(), and solveSP::resjac_eval().

## ◆ m_kinSpecIndex

std::vector<size_t> m_kinSpecIndex
| private

Index between the equation index and the position in the kinetic species array for the appropriate kinetics operator.

Length = m_neq.

ksp = m_kinSpecIndex[ieq] ksp is the kinetic species index for the ieq'th equation.

Definition at line 426 of file solveSP.h.

Referenced by solveSP::printIteration(), and solveSP::solveSP().

## ◆ m_kinObjIndex

std::vector<size_t> m_kinObjIndex
| private

Index between the equation index and the index of the InterfaceKinetics object.

Length m_neq

Definition at line 433 of file solveSP.h.

Referenced by solveSP::printIteration(), and solveSP::solveSP().

## ◆ m_spSurfLarge

std::vector<size_t> m_spSurfLarge
| private

Vector containing the indices of the largest species in each surface phase.

`k = m_spSurfLarge[i]` where `k` is the local species index, that is, it varies from 0 to (num species in phase - 1) and `i` is the surface phase index in the problem. Length is equal to m_numSurfPhases.

Definition at line 442 of file solveSP.h.

Referenced by solveSP::evalSurfLarge(), solveSP::fun_eval(), and solveSP::solveSP().

## ◆ m_atol

doublereal m_atol
| private

The absolute tolerance in real units. units are (kmol/m2)

Definition at line 445 of file solveSP.h.

## ◆ m_rtol

doublereal m_rtol
| private

The relative error tolerance.

Definition at line 448 of file solveSP.h.

## ◆ m_maxstep

doublereal m_maxstep
| private

maximum value of the time step. units = seconds

Definition at line 451 of file solveSP.h.

## ◆ m_maxTotSpecies

size_t m_maxTotSpecies
| private

Maximum number of species in any single kinetics operator -> also maxed wrt the total # of solution species.

Definition at line 455 of file solveSP.h.

Referenced by solveSP::solveSP().

## ◆ m_netProductionRatesSave

vector_fp m_netProductionRatesSave
| private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 458 of file solveSP.h.

Referenced by solveSP::fun_eval(), solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_numEqn1

vector_fp m_numEqn1
| private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 461 of file solveSP.h.

Referenced by solveSP::calc_t(), solveSP::fun_eval(), solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_numEqn2

vector_fp m_numEqn2
| private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 464 of file solveSP.h.

Referenced by solveSP::resjac_eval(), and solveSP::solveSP().

## ◆ m_CSolnSave

vector_fp m_CSolnSave
| private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 467 of file solveSP.h.

Referenced by solveSP::solveSP().

## ◆ m_CSolnSP

vector_fp m_CSolnSP
| private

Solution vector. length MAX(1, m_neq)

Definition at line 470 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_CSolnSPInit

vector_fp m_CSolnSPInit
| private

Saved initial solution vector. length MAX(1, m_neq)

Definition at line 473 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_CSolnSPOld

vector_fp m_CSolnSPOld
| private

Saved solution vector at the old time step. length MAX(1, m_neq)

Definition at line 476 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_wtResid

vector_fp m_wtResid
| private

Weights for the residual norm calculation. length MAX(1, m_neq)

Definition at line 479 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_wtSpecies

vector_fp m_wtSpecies
| private

Weights for the species concentrations norm calculation.

length MAX(1, m_neq)

Definition at line 485 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_resid

vector_fp m_resid
| private

Residual for the surface problem.

The residual vector of length "dim" that, that has the value of "sdot" for surface species. The residuals for the bulk species are a function of the sdots for all species in the bulk phase. The last residual of each phase enforces {Sum(fractions) = 1}. After linear solve (dgetrf_ & dgetrs_), resid holds the update vector.

length MAX(1, m_neq)

Definition at line 497 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_XMolKinSpecies

vector_fp m_XMolKinSpecies
| private

Vector of mole fractions. length m_maxTotSpecies.

Definition at line 500 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_Jac

DenseMatrix m_Jac
| private

Jacobian.

m_neq by m_neq computed Jacobian matrix for the local Newton's method.

Definition at line 504 of file solveSP.h.

Referenced by solveSP::solveSP(), and solveSP::solveSurfProb().

## ◆ m_ioflag

int m_ioflag

Definition at line 507 of file solveSP.h.

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

- solveSP.h
- solveSP.cpp