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Cleaned up Doxygen docs for constants used in interface kinetics solver

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This commit is contained in:
Ray Speth 2013-04-12 23:06:12 +00:00
parent 2326b07c68
commit 0b0bbcf88f
3 changed files with 88 additions and 134 deletions
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8
include/cantera/kinetics/ImplicitSurfChem.h
View file

@ -105,12 +105,8 @@ public:
* Note, a direct solve is carried out under the hood here, * Note, a direct solve is carried out under the hood here,
* to reduce the computational time. * to reduce the computational time.
* *
* @param ifuncOverride 4 values are possible. The default is -1, which * @param ifuncOverride One of the values defined in @ref solvesp_methods.
* means that the program will decide: * The default is -1, which means that the program will decide.
* - 1 SFLUX_INITIALIZE
* - 2 SFLUX_RESIDUAL
* - 3 SFLUX_JACOBIAN
* - 4 SFLUX_TRANSIENT
* *
* @param timeScaleOverride When a pseudo transient is * @param timeScaleOverride When a pseudo transient is
* selected this value can be used to override * selected this value can be used to override

9
include/cantera/kinetics/InterfaceKinetics.h
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@ -255,13 +255,8 @@ public:
* Note, a direct solve is carried out under the hood here, * Note, a direct solve is carried out under the hood here,
* to reduce the computational time. * to reduce the computational time.
* *
* @param ifuncOverride 4 values are possible * @param ifuncOverride One of the values defined in @ref solvesp_methods.
* 1 SFLUX_INITIALIZE * The default is -1, which means that the program will decide.
* 2 SFLUX_RESIDUAL
* 3 SFLUX_JACOBIAN
* 4 SFLUX_TRANSIENT
* The default is -1, which means that the program
* will decide.
* @param timeScaleOverride When a pseudo transient is * @param timeScaleOverride When a pseudo transient is
* selected this value can be used to override * selected this value can be used to override
* the default time scale for integration which * the default time scale for integration which

205
include/cantera/kinetics/solveSP.h
View file

@ -19,56 +19,49 @@
#include <vector> #include <vector>
#include "cantera/base/Array.h" #include "cantera/base/Array.h"
//! Solution Methods //! @defgroup solvesp_methods Surface Problem Solver Methods
/*! //! @{
* Flag to specify the solution method
* //! This assumes that the initial guess supplied to the routine is far from
* 1: SFLUX_INITIALIZE = This assumes that the initial guess supplied to the //! the correct one. Substantial work plus transient time-stepping is to be
* routine is far from the correct one. Substantial //! expected to find a solution.
* work plus transient time-stepping is to be expected
* to find a solution.
* 2: SFLUX_RESIDUAL = Need to solve the surface problem in order to
* calculate the surface fluxes of gas-phase species.
* (Can expect a moderate change in the solution
* vector -> try to solve the system by direct
* methods
* with no damping first -> then, try time-stepping
* if the first method fails)
* A "time_scale" supplied here is used in the
* algorithm to determine when to shut off
* time-stepping.
* 3: SFLUX_JACOBIAN = Calculation of the surface problem is due to the
* need for a numerical jacobian for the gas-problem.
* The solution is expected to be very close to the
* initial guess, and accuracy is needed.
* 4: SFLUX_TRANSIENT = The transient calculation is performed here for an
* amount of time specified by "time_scale". It is
* not guaranteed to be time-accurate - just stable
* and fairly fast. The solution after del_t time is
* returned, whether it's converged to a steady
* state or not.
*/
const int SFLUX_INITIALIZE = 1; const int SFLUX_INITIALIZE = 1;
const int SFLUX_RESIDUAL = 2;
const int SFLUX_JACOBIAN = 3;
const int SFLUX_TRANSIENT = 4;
//! Need to solve the surface problem in order to calculate the surface fluxes
//! of gas-phase species. (Can expect a moderate change in the solution
//! vector; try to solve the system by direct methods with no damping first,
//! then try time-stepping if the first method fails). A "time_scale" supplied
//! here is used in the algorithm to determine when to shut off time-stepping.
const int SFLUX_RESIDUAL = 2;
/* //! Calculation of the surface problem is due to the need for a numerical
* bulkFunc: Functionality expected from the bulk phase. This changes the //! jacobian for the gas-problem. The solution is expected to be very close to
* equations that will be used to solve for the bulk mole //! the initial guess, and accuracy is needed because solution variables have
* fractions. //! been perturbed from nominal values to create Jacobian entries.
* 1: BULK_DEPOSITION = deposition of a bulk phase is to be expected. const int SFLUX_JACOBIAN = 3;
* Bulk mole fractions are determined from ratios of
* growth rates of bulk species. //! The transient calculation is performed here for an amount of time
* 2: BULK_ETCH = Etching of a bulk phase is to be expected. //! specified by "time_scale". It is not guaranteed to be time-accurate -
* Bulk mole fractions are assumed constant, and given //! just stable and fairly fast. The solution after del_t time is returned,
* by the initial conditions. This is also used //! whether it's converged to a steady state or not. This is a poor man's time
whenever the condensed phase is part of the larger //! stepping algorithm.
solution. const int SFLUX_TRANSIENT = 4;
*/ // @}
const int BULK_DEPOSITION = 1;
const int BULK_ETCH = 2; //! @defgroup solvesp_bulkFunc Surface Problem Bulk Phase Mode
//! Functionality expected from the bulk phase. This changes the equations
//! that will be used to solve for the bulk mole fractions.
//! @{
//! Deposition of a bulk phase is to be expected. Bulk mole fractions are
//! determined from ratios of growth rates of bulk species.
const int BULK_DEPOSITION = 1;
//! Etching of a bulk phase is to be expected. Bulk mole fractions are assumed
//! constant, and given by the initial conditions. This is also used whenever
//! the condensed phase is part of the larger solution.
const int BULK_ETCH = 2;
// @}
namespace Cantera namespace Cantera
{ {
@ -77,54 +70,52 @@ class InterfaceKinetics;
//! Method to solve a pseudo steady state surface problem //! Method to solve a pseudo steady state surface problem
/*! /*!
* The following class handles solving the surface problem. * The following class handles solving the surface problem. The calculation
* The calculation uses Newton's method to * uses Newton's method to obtain the surface fractions of the surface and
* obtain the surface fractions of the surface and bulk species by * bulk species by requiring that the surface species production rate = 0 and
* requiring that the * that the either the bulk fractions are proportional to their production
* surface species production rate = 0 and that the either the * rates or they are constants.
* bulk fractions are proportional to their production rates
* or they are constants.
* *
* Currently, the bulk mole fractions are treated as constants. * Currently, the bulk mole fractions are treated as constants.
* Implementation of their being added to the unknown solution * Implementation of their being added to the unknown solution vector is
* vector is delayed. * delayed.
* *
* Lets introduce the unknown vector for the "surface * Lets introduce the unknown vector for the "surface problem". The surface
* problem". The surface problem is defined as the evaluation of the surface * problem is defined as the evaluation of the surface site fractions for
* site fractions for multiple surface phases. * multiple surface phases. The unknown vector will consist of the vector of
* The unknown vector will consist of the vector of surface concentrations for each * surface concentrations for each species in each surface vector. Species
* species in each surface vector. Species are grouped first by their surface phases * are grouped first by their surface phases
* *
* C_i_j = Concentration of the ith species in the jth surface phase * - C_i_j = Concentration of the ith species in the jth surface phase
* Nj = number of surface species in the jth surface phase * - Nj = number of surface species in the jth surface phase
* *
* The unknown solution vector is defined as follows: * The unknown solution vector is defined as follows:
* *
* C_i_j | kindexSP * C_i_j | kindexSP
* --------- | ---------- * --------- | ----------
* C_0_0 | 0 * C_0_0 | 0
* C_1_0 | 1 * C_1_0 | 1
* C_2_0 | 2 * C_2_0 | 2
* . . . | ... * . . . | ...
* C_N0-1_0 | N0-1 * C_N0-1_0 | N0-1
* C_0_1 | N0 * C_0_1 | N0
* C_1_1 | N0+1 * C_1_1 | N0+1
* C_2_1 | N0+2 * C_2_1 | N0+2
* . . . | ... * . . . | ...
* C_N1-1_1 | NO+N1-1 * C_N1-1_1 | NO+N1-1
* *
* Note there are a couple of different types of species indices * Note there are a couple of different types of species indices floating
* floating around in the formulation of this object. * around in the formulation of this object.
* *
* kindexSP This is the species index in the contiguous vector of unknowns * kindexSP: This is the species index in the contiguous vector of unknowns
* for the surface problem. * for the surface problem.
* *
* Note, in the future, BULK_DEPOSITION systems will be added, and the solveSP unknown * Note, in the future, BULK_DEPOSITION systems will be added, and the
* vector will get more complicated. It will include the mole fraction and growth rates * solveSP unknown vector will get more complicated. It will include the mole
* of specified bulk phases * fraction and growth rates of specified bulk phases
* *
* Indices which relate to individual kinetics objects use the suffix KSI (kinetics * Indices which relate to individual kinetics objects use the suffix KSI
* species index). * (kinetics species index).
* *
* ## Solution Method * ## Solution Method
* *
@ -134,28 +125,8 @@ class InterfaceKinetics;
* efficient. * efficient.
* *
* The solution methodology is largely determined by the `ifunc` parameter, * The solution methodology is largely determined by the `ifunc` parameter,
* that is input to the solution object. This parameter may have the following * that is input to the solution object. This parameter may have one of the
* 4 values: * values defined in @ref solvesp_methods.
*
* 1. `SFLUX_INITIALIZE` - This assumes that the initial guess supplied to
* the routine is far from the correct one. Substantial work plus
* transient time-stepping is to be expected to find a solution.
* 2. `SFLUX_RESIDUAL` - Need to solve the surface problem in order to
* calculate the surface fluxes of gas-phase species. (Can expect a
* moderate change in the solution vector -> try to solve the system by
* direct methods with no damping first -> then, try time-stepping if the
* first method fails) A "time_scale" supplied here is used in the
* algorithm to determine when to shut off time-stepping.
* 3. `SFLUX_JACOBIAN` - Calculation of the surface problem is due to the
* need for a numerical jacobian for the gas-problem. The solution is
* expected to be very close to the initial guess, and extra accuracy is
* needed because solution variables have been delta'd from nominal values
* to create jacobian entries.
* 4. `SFLUX_TRANSIENT` - The transient calculation is performed here for an
* amount of time specified by "time_scale". It is not guaranteed to be
* time-accurate - just stable and fairly fast. The solution after del_t
* time is returned, whether it's converged to a steady state or not. This
* is a poor man's time stepping algorithm.
* *
* ### Pseudo time stepping algorithm: * ### Pseudo time stepping algorithm:
* The time step is determined from sdot[], so so that the time step * The time step is determined from sdot[], so so that the time step
@ -182,9 +153,9 @@ public:
* @param surfChemPtr Pointer to the ImplicitSurfChem object that * @param surfChemPtr Pointer to the ImplicitSurfChem object that
* defines the surface problem to be solved. * defines the surface problem to be solved.
* *
* @param bulkFunc Integer representing how the bulk phases * @param bulkFunc Integer representing how the bulk phases should be
* should be handled. Currently, only the * handled. See @ref solvesp_bulkFunc. Currently,
* default value of BULK_ETCH is supported. * only the default value of BULK_ETCH is supported.
*/ */
solveSP(ImplicitSurfChem* surfChemPtr, int bulkFunc = BULK_ETCH); solveSP(ImplicitSurfChem* surfChemPtr, int bulkFunc = BULK_ETCH);
@ -209,9 +180,8 @@ public:
* bulk species by requiring that the surface species production rate = 0 * bulk species by requiring that the surface species production rate = 0
* and that the bulk fractions are proportional to their production rates. * and that the bulk fractions are proportional to their production rates.
* *
* @param ifunc Determines the type of solution algorithm to be * @param ifunc Determines the type of solution algorithm to be used. See
* used. Possible values are SFLUX_INITIALIZE , * @ref solvesp_methods for possible values.
* SFLUX_RESIDUAL SFLUX_JACOBIAN SFLUX_TRANSIENT .
* *
* @param time_scale Time over which to integrate the surface equations, * @param time_scale Time over which to integrate the surface equations,
* where applicable * where applicable
@ -386,14 +356,7 @@ private:
//! This variable determines how the bulk phases are to be handled //! This variable determines how the bulk phases are to be handled
/*! /*!
* = BULK_ETCH (default) The concentrations of the bulk phases are * Possible values are given in @ref solvesp_bulkFunc.
* considered constant, just as the gas phase is.
* They are not part of the solution vector.
* = BULK_DEPOSITION =
* We solve here for the composition of the bulk
* phases by calculating a growth rate. The equations
* for the species in the bulk phases are
* unknowns in this calculation.
*/ */
int m_bulkFunc; int m_bulkFunc;