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

#include <solveSP.h>

Collaboration diagram for solveSP:

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 (SquareMatrix &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...

SquareMatrix	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 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 142 of file solveSP.h.

Constructor & Destructor Documentation

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 32 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(), Kinetics::surfacePhaseIndex(), and Kinetics::thermo().

~solveSP ( )

inline

Destructor. Deletes the integrator.

Definition at line 157 of file solveSP.h.

solveSP ( const solveSP & right )

private

Unimplemented private copy constructor.

Member Function Documentation

solveSP& operator= ( const solveSP & right )

private

Unimplemented private assignment operator.

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: Returns 1 if the surface problem is successfully solved. Returns -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 131 of file solveSP.cpp.

References solveSP::calc_t(), solveSP::calcWeights(), DATA_PTR, solveSP::evalSurfLarge(), SquareMatrix::factor(), solveSP::fun_eval(), Phase::getConcentrations(), Cantera::int2str(), solveSP::m_CSolnSP, solveSP::m_CSolnSPInit, solveSP::m_CSolnSPOld, solveSP::m_Jac, solveSP::m_kinSpecIndex, 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, SquareMatrix::solve(), and solveSP::updateState().

Referenced by ImplicitSurfChem::solvePseudoSteadyStateProblem().

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 791 of file solveSP.cpp.

References BULK_DEPOSITION, BULK_ETCH, Cantera::int2str(), solveSP::m_bulkFunc, SFLUX_INITIALIZE, SFLUX_JACOBIAN, SFLUX_RESIDUAL, and SFLUX_TRANSIENT.

Referenced by solveSP::solveSurfProb().

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 840 of file solveSP.cpp.

References Cantera::int2str(), Kinetics::kineticsSpeciesName(), solveSP::m_kinObjIndex, solveSP::m_kinSpecIndex, and solveSP::m_objects.

Referenced by solveSP::solveSurfProb().

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

Definition at line 732 of file solveSP.cpp.

References DATA_PTR, 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().

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 691 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().

void updateState ( const doublereal * cSurfSpec )

private

Update the surface states of the surface phases.

Definition at line 400 of file solveSP.cpp.

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

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

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 409 of file solveSP.cpp.

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

Referenced by solveSP::calc_t().

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 417 of file solveSP.cpp.

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

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 428 of file solveSP.cpp.

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

Referenced by solveSP::solveSurfProb().

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 445 of file solveSP.cpp.

References BULK_DEPOSITION, DATA_PTR, 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().

void resjac_eval	(	SquareMatrix &	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 557 of file solveSP.cpp.

References BULK_DEPOSITION, DATA_PTR, 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

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 322 of file solveSP.h.

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 328 of file solveSP.h.

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

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 334 of file solveSP.h.

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

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 340 of file solveSP.h.

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

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 347 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().

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 355 of file solveSP.h.

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

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 363 of file solveSP.h.

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

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 370 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().

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 377 of file solveSP.h.

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

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 389 of file solveSP.h.

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

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 398 of file solveSP.h.

Referenced by solveSP::solveSP().

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 411 of file solveSP.h.

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

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 417 of file solveSP.h.

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

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 428 of file solveSP.h.

Referenced by solveSP::solveSP().

std::vector<ThermoPhase*> m_bulkPhasePtrs

private

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

Definition at line 431 of file solveSP.h.

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

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 441 of file solveSP.h.

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

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 448 of file solveSP.h.

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

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, i.e., 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 457 of file solveSP.h.

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

doublereal m_atol

private

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

Definition at line 460 of file solveSP.h.

doublereal m_rtol

private

The relative error tolerance.

Definition at line 463 of file solveSP.h.

doublereal m_maxstep

private

maximum value of the time step. units = seconds

Definition at line 466 of file solveSP.h.

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 470 of file solveSP.h.

Referenced by solveSP::solveSP().

vector_fp m_netProductionRatesSave

private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 473 of file solveSP.h.

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

vector_fp m_numEqn1

private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 476 of file solveSP.h.

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

vector_fp m_numEqn2

private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 479 of file solveSP.h.

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

vector_fp m_CSolnSave

private

Temporary vector with length equal to max m_maxTotSpecies.

Definition at line 482 of file solveSP.h.

Referenced by solveSP::solveSP().

vector_fp m_CSolnSP

private

Solution vector. length MAX(1, m_neq)

Definition at line 485 of file solveSP.h.

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

vector_fp m_CSolnSPInit

private

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

Definition at line 488 of file solveSP.h.

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

vector_fp m_CSolnSPOld

private

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

Definition at line 491 of file solveSP.h.

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

vector_fp m_wtResid

private

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

Definition at line 494 of file solveSP.h.

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

vector_fp m_wtSpecies

private

Weights for the species concentrations norm calculation.

length MAX(1, m_neq)

Definition at line 500 of file solveSP.h.

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

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 513 of file solveSP.h.

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

vector_fp m_XMolKinSpecies

private

Vector of mole fractions. length m_maxTotSpecies.

Definition at line 516 of file solveSP.h.

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

SquareMatrix m_Jac

private

Jacobian.

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