Cleaned up Doxygen documentation for class VCS_PROB
This commit is contained in:
Ray Speth
parent
fa9f58cb8a
commit
ba5115fe64
2 changed files with 58 additions and 195 deletions
|
|
@ -25,24 +25,12 @@ class VCS_SPECIES_THERMO;
|
|||
|
||||
//! Interface class for the vcs thermo equilibrium solver package,
|
||||
//! which generally describes the problem to be solved.
|
||||
/*!
|
||||
* HKM add:
|
||||
* HaveEstimate -> 0 no estimate, or estimate that doesn't satisfy elem
|
||||
* abundances
|
||||
* 1 have an estimate that satisfies elem_abund.
|
||||
* 2 Have an estimate that minimizes a subproblem
|
||||
* and satisfies elem abund.
|
||||
* solnFound -> True, soln to current problem found and included here
|
||||
* False, soln has not been found.
|
||||
*/
|
||||
class VCS_PROB
|
||||
{
|
||||
public:
|
||||
|
||||
//! Problem type. I.e., the identity of what is held constant.
|
||||
/*!
|
||||
* Currently, T and P are held constant, and this input
|
||||
* is ignored
|
||||
* Currently, T and P are held constant, and this input is ignored
|
||||
*/
|
||||
int prob_type;
|
||||
|
||||
|
|
@ -67,9 +55,8 @@ public:
|
|||
|
||||
//! Vector of chemical potentials of the species
|
||||
/*!
|
||||
* This is a calculated output quantity
|
||||
* length = number of species
|
||||
* units = m_VCS_UnitsFormat;
|
||||
* This is a calculated output quantity. length = number of species.
|
||||
* units = m_VCS_UnitsFormat
|
||||
*/
|
||||
std::vector<double> m_gibbsSpecies;
|
||||
|
||||
|
|
@ -88,39 +75,33 @@ public:
|
|||
|
||||
//! Mole fraction vector
|
||||
/*!
|
||||
* This is a calculated vector, calculated from w[]
|
||||
* This is a calculated vector, calculated from w[].
|
||||
* length number of species.
|
||||
* -> Take out? -> No, useful for storage of a quantity often needed
|
||||
*/
|
||||
std::vector<double> mf;
|
||||
|
||||
//! Element abundances for jth element
|
||||
/*!
|
||||
* This is input from the input file and is considered a constant from
|
||||
* thereon within the vcs_solve_TP().
|
||||
* units = m_VCS_UnitsFormat
|
||||
* thereon within the vcs_solve_TP(). units = m_VCS_UnitsFormat
|
||||
*/
|
||||
std::vector<double> gai;
|
||||
|
||||
//! Formula Matrix for the problem
|
||||
/*!
|
||||
* FormulaMatrix[j][kspec] = Number of elements, j, in the kspec
|
||||
* species
|
||||
* FormulaMatrix[j][kspec] = Number of elements, j, in the kspec species
|
||||
*/
|
||||
DoubleStarStar FormulaMatrix;
|
||||
|
||||
//! Specifies the species unknown type
|
||||
/*!
|
||||
* There are two types. One is the straightforward
|
||||
* species, with the mole number w[k], as the
|
||||
* unknown. The second is the an interfacial
|
||||
* voltage where w[k] refers to the interfacial
|
||||
* voltage in volts.
|
||||
* These species types correspond to metallic
|
||||
* electrons corresponding to electrodes.
|
||||
* The voltage and other interfacial conditions
|
||||
* sets up an interfacial current, which is
|
||||
* set to zero in this initial treatment.
|
||||
* There are two types. One is the straightforward species, with the
|
||||
* mole number w[k], as the unknown. The second is the an interfacial
|
||||
* voltage where w[k] refers to the interfacial voltage in volts.
|
||||
*
|
||||
* These species types correspond to metallic electrons corresponding to
|
||||
* electrodes. The voltage and other interfacial conditions sets up an
|
||||
* interfacial current, which is set to zero in this initial treatment.
|
||||
* Later we may have non-zero interfacial currents.
|
||||
*/
|
||||
std::vector<int> SpeciesUnknownType;
|
||||
|
|
@ -147,9 +128,8 @@ public:
|
|||
|
||||
//! Partial Molar Volumes of species
|
||||
/*!
|
||||
* This is a calculated vector, calculated from w[]
|
||||
* This is a calculated vector, calculated from w[].
|
||||
* length number of species.
|
||||
* -> Take out? -> No, useful for storage of a quantity often needed
|
||||
*/
|
||||
std::vector<double> VolPM;
|
||||
|
||||
|
|
@ -159,14 +139,13 @@ public:
|
|||
* All internally stored quantities will have these units. Also, printed
|
||||
* quantities will display in these units.
|
||||
*
|
||||
* Chem_Pot Pres vol moles
|
||||
* ----------------------------------------------------------------------
|
||||
* -1 VCS_UNITS_KCALMOL = kcal/mol atm cm**3 gmol
|
||||
* 0 VCS_UNITS_UNITLESS = MU / RT -> no units atm cm**3 gmol
|
||||
* 1 VCS_UNITS_KJMOL = kJ / mol atm cm**3 gmol
|
||||
* 2 VCS_UNITS_KELVIN = KELVIN -> MU / R atm cm**3 gmol
|
||||
* 3 VCS_UNITS_MKS = Joules / Kmol (Cantera) Pa m**3 kmol
|
||||
* ----------------------------------------------------------------------
|
||||
* | | | Chem_Pot | Pres | vol | moles|
|
||||
* |---|----------------------|-------------------------|------|-------|------|
|
||||
* |-1 | `VCS_UNITS_KCALMOL` | kcal/mol | atm | cm**3 | gmol |
|
||||
* | 0 | `VCS_UNITS_UNITLESS` | MU / RT -> no units | atm | cm**3 | gmol |
|
||||
* | 1 | `VCS_UNITS_KJMOL` | kJ / mol | atm | cm**3 | gmol |
|
||||
* | 2 | `VCS_UNITS_KELVIN` | KELVIN -> MU / R | atm | cm**3 | gmol |
|
||||
* | 3 | `VCS_UNITS_MKS` | Joules / Kmol (Cantera) | Pa | m**3 | kmol |
|
||||
*
|
||||
* see vcs_defs.h for more information
|
||||
*/
|
||||
|
|
@ -174,9 +153,9 @@ public:
|
|||
|
||||
//! Specification of the initial estimate method
|
||||
/*!
|
||||
* iest = Initial estimate: 0 user estimate
|
||||
* 1 user estimate if satisifies elements
|
||||
* -1 machine estimate
|
||||
* * 0: user estimate
|
||||
* * 1: user estimate if satisifies elements
|
||||
* * -1: machine estimate
|
||||
*/
|
||||
int iest;
|
||||
|
||||
|
|
@ -220,21 +199,15 @@ public:
|
|||
// String containing the title of the run
|
||||
std::string Title;
|
||||
|
||||
//! Vector of pointers to thermo structures which identify the model
|
||||
//! and parameters for evaluating the thermodynamic
|
||||
//! functions for that particular species
|
||||
//! Vector of pointers to thermo structures which identify the model and
|
||||
//! parameters for evaluating the thermodynamic functions for that
|
||||
//! particular species
|
||||
std::vector<VCS_SPECIES_THERMO*> SpeciesThermo;
|
||||
|
||||
//! Number of iterations
|
||||
/*!
|
||||
* This is an output variable
|
||||
*/
|
||||
//! Number of iterations. This is an output variable
|
||||
int m_Iterations;
|
||||
|
||||
//! Number of basis optimizations used
|
||||
/*!
|
||||
* This is an output variable
|
||||
*/
|
||||
//! Number of basis optimizations used. This is an output variable.
|
||||
int m_NumBasisOptimizations;
|
||||
|
||||
//! Print level for print routines
|
||||
|
|
@ -254,67 +227,60 @@ public:
|
|||
*/
|
||||
VCS_PROB(size_t nsp, size_t nel, size_t nph);
|
||||
|
||||
//! Destructor
|
||||
~VCS_PROB();
|
||||
|
||||
//! Resizes all of the phase lists within the structure
|
||||
//! Resizes all of the phase lists within the structure
|
||||
/*!
|
||||
* Note, this doesn't change the number of phases in the problem.
|
||||
* It will change NPHASE0 if nsp is greater than NPHASE0.
|
||||
* Note, this doesn't change the number of phases in the problem.
|
||||
* It will change #NPHASE0 if `nPhase` is greater than #NPHASE0.
|
||||
*
|
||||
* @param nPhase size to dimension all the phase lists to
|
||||
* @param force If true, this will dimension the size to be equal to nPhase
|
||||
* even if nPhase is less than the current value of NPHASE0
|
||||
* @param nPhase size to dimension all the phase lists to
|
||||
* @param force If true, this will dimension the size to be equal to `nPhase`
|
||||
* even if `nPhase` is less than the current value of NPHASE0
|
||||
*/
|
||||
void resizePhase(size_t nPhase, int force);
|
||||
|
||||
//! Resizes all of the species lists within the structure
|
||||
//! Resizes all of the species lists within the structure
|
||||
/*!
|
||||
* Note, this doesn't change the number of species in the problem.
|
||||
* It will change NSPECIES0 if nsp is greater than NSPECIES0.
|
||||
* Note, this doesn't change the number of species in the problem.
|
||||
* It will change #NSPECIES0 if `nsp` is greater than #NSPECIES0.
|
||||
*
|
||||
* @param nsp size to dimension all the species lists to
|
||||
* @param force If true, this will dimension the size to be equal to nsp
|
||||
* even if nsp is less than the current value of NSPECIES0
|
||||
* @param nsp size to dimension all the species lists to
|
||||
* @param force If true, this will dimension the size to be equal to `nsp`
|
||||
* even if `nsp` is less than the current value of #NSPECIES0
|
||||
*/
|
||||
void resizeSpecies(size_t nsp, int force);
|
||||
|
||||
//! Resizes all of the element lists within the structure
|
||||
//! Resizes all of the element lists within the structure
|
||||
/*!
|
||||
* Note, this doesn't change the number of element constraints in the problem.
|
||||
* It will change NE0 if nel is greater than NE0.
|
||||
* Note, this doesn't change the number of element constraints in the
|
||||
* problem. It will change #NE0 if `nel` is greater than #NE0.
|
||||
*
|
||||
* @param nel size to dimension all the elements lists
|
||||
* @param force If true, this will dimension the size to be equal to nel
|
||||
* even if nel is less than the current value of NEL0
|
||||
* @param force If true, this will dimension the size to be equal to `nel`
|
||||
* even if `nel` is less than the current value of #NE0
|
||||
*/
|
||||
void resizeElements(size_t nel, int force);
|
||||
|
||||
|
||||
//! Calculate the element abundance vector
|
||||
/*!
|
||||
* Calculates the element abundance vectors from the mole
|
||||
* numbers
|
||||
*/
|
||||
//! Calculate the element abundance vector from the mole numbers
|
||||
void set_gai();
|
||||
|
||||
//! Print out the problem specification in all generality
|
||||
//! as it currently exists in the VCS_PROB object
|
||||
//! Print out the problem specification in all generality
|
||||
//! as it currently exists in the VCS_PROB object
|
||||
/*!
|
||||
* @param print_lvl Parameter lvl for printing
|
||||
* 0 - no printing
|
||||
* 1 - all printing
|
||||
* * 0 - no printing
|
||||
* * 1 - all printing
|
||||
*/
|
||||
void prob_report(int print_lvl);
|
||||
|
||||
//! Add elements to the local element list
|
||||
/*!
|
||||
* This routine sorts through the elements defined in the
|
||||
* vcs_VolPhase object. It then adds the new elements to
|
||||
* the VCS_PROB object, and creates a global map, which is
|
||||
* stored in the vcs_VolPhase object.
|
||||
* Id and matching of elements is done strictly via the element name,
|
||||
* with case not mattering.
|
||||
* This routine sorts through the elements defined in the vcs_VolPhase
|
||||
* object. It then adds the new elements to the VCS_PROB object, and
|
||||
* creates a global map, which is stored in the vcs_VolPhase object. Id
|
||||
* and matching of elements is done strictly via the element name, with
|
||||
* case not mattering.
|
||||
*
|
||||
* The routine also fills in the position of the element
|
||||
* in the vcs_VolPhase object's ElGlobalIndex field.
|
||||
|
|
@ -325,7 +291,6 @@ public:
|
|||
*/
|
||||
void addPhaseElements(vcs_VolPhase* volPhase);
|
||||
|
||||
|
||||
//! This routine resizes the number of elements in the VCS_PROB object by
|
||||
//! adding a new element to the end of the element list
|
||||
/*!
|
||||
|
|
@ -342,7 +307,6 @@ public:
|
|||
*/
|
||||
size_t addElement(const char* elNameNew, int elType, int elactive);
|
||||
|
||||
|
||||
//! This routines adds entries for the formula matrix for one species
|
||||
/*!
|
||||
* This routines adds entries for the formula matrix for this object
|
||||
|
|
|
|||
|
|
@ -26,12 +26,6 @@ using namespace std;
|
|||
namespace VCSnonideal
|
||||
{
|
||||
|
||||
/*
|
||||
* VCS_PROB: constructor
|
||||
*
|
||||
* We initialize the arrays in the structure to the appropriate sizes.
|
||||
* And, we initialize all of the elements of the arrays to defaults.
|
||||
*/
|
||||
VCS_PROB::VCS_PROB(size_t nsp, size_t nel, size_t nph) :
|
||||
prob_type(VCS_PROBTYPE_TP),
|
||||
nspecies(nsp),
|
||||
|
|
@ -103,14 +97,7 @@ VCS_PROB::VCS_PROB(size_t nsp, size_t nel, size_t nph) :
|
|||
VPhaseList[iphase] = new vcs_VolPhase();
|
||||
}
|
||||
}
|
||||
/**************************************************************************/
|
||||
/**************************************************************************/
|
||||
/**************************************************************************/
|
||||
/*
|
||||
* VCS_PROB_INPUT:destructor
|
||||
*
|
||||
* We need to manually free all of the arrays.
|
||||
*/
|
||||
|
||||
VCS_PROB::~VCS_PROB()
|
||||
{
|
||||
for (size_t i = 0; i < nspecies; i++) {
|
||||
|
|
@ -123,15 +110,6 @@ VCS_PROB::~VCS_PROB()
|
|||
}
|
||||
}
|
||||
|
||||
// Resizes all of the phase lists within the structure
|
||||
/*
|
||||
* Note, this doesn't change the number of phases in the problem.
|
||||
* It will change NPHASE0 if nsp is greater than NPHASE0.
|
||||
*
|
||||
* @param nPhase size to dimension all the phase lists to
|
||||
* @param force If true, this will dimension the size to be equal to nPhase
|
||||
* even if nPhase is less than the current value of NPHASE0
|
||||
*/
|
||||
void VCS_PROB::resizePhase(size_t nPhase, int force)
|
||||
{
|
||||
if (force || nPhase > NPHASE0) {
|
||||
|
|
@ -139,15 +117,6 @@ void VCS_PROB::resizePhase(size_t nPhase, int force)
|
|||
}
|
||||
}
|
||||
|
||||
// Resizes all of the species lists within the structure
|
||||
/*
|
||||
* Note, this doesn't change the number of species in the problem.
|
||||
* It will change NSPECIES0 if nsp is greater than NSPECIES0.
|
||||
*
|
||||
* @param nsp size to dimension all the species to
|
||||
* @param force If true, this will dimension the size to be equal to nsp
|
||||
* even if nsp is less than the current value of NSPECIES0
|
||||
*/
|
||||
void VCS_PROB::resizeSpecies(size_t nsp, int force)
|
||||
{
|
||||
if (force || nsp > NSPECIES0) {
|
||||
|
|
@ -170,16 +139,6 @@ void VCS_PROB::resizeSpecies(size_t nsp, int force)
|
|||
}
|
||||
}
|
||||
|
||||
// Resizes all of the element lists within the structure
|
||||
/*
|
||||
* Note, this doesn't change the number of element constraints
|
||||
* in the problem.
|
||||
* It will change NE0 if nel is greater than NE0.
|
||||
*
|
||||
* @param nel size to dimension all the elements lists
|
||||
* @param force If true, this will dimension the size to be equal to nel
|
||||
* even if nel is less than the current value of NEL0
|
||||
*/
|
||||
void VCS_PROB::resizeElements(size_t nel, int force)
|
||||
{
|
||||
if (force || nel > NE0) {
|
||||
|
|
@ -195,11 +154,6 @@ void VCS_PROB::resizeElements(size_t nel, int force)
|
|||
}
|
||||
}
|
||||
|
||||
// Calculate the element abundance vector
|
||||
/*
|
||||
* Calculates the element abundance vectors from the mole
|
||||
* numbers
|
||||
*/
|
||||
void VCS_PROB::set_gai()
|
||||
{
|
||||
double* ElemAbund = VCS_DATA_PTR(gai);
|
||||
|
|
@ -215,14 +169,13 @@ void VCS_PROB::set_gai()
|
|||
}
|
||||
}
|
||||
|
||||
/*****************************************************************************/
|
||||
static void print_space(int num)
|
||||
{
|
||||
for (int j = 0; j < num; j++) {
|
||||
(void) plogf(" ");
|
||||
}
|
||||
}
|
||||
/*****************************************************************************/
|
||||
|
||||
static void print_char(const char letter, const int num)
|
||||
{
|
||||
for (int i = 0; i < num; i++) {
|
||||
|
|
@ -230,13 +183,6 @@ static void print_char(const char letter, const int num)
|
|||
}
|
||||
}
|
||||
|
||||
/*****************************************************************************
|
||||
* prob_report():
|
||||
*
|
||||
* Print out the problem specification in all generality
|
||||
* as it currently exists in the VCS_PROB object
|
||||
*
|
||||
*/
|
||||
void VCS_PROB::prob_report(int print_lvl)
|
||||
{
|
||||
m_printLvl = print_lvl;
|
||||
|
|
@ -371,23 +317,6 @@ void VCS_PROB::prob_report(int print_lvl)
|
|||
}
|
||||
}
|
||||
|
||||
|
||||
// Add elements to the local element list
|
||||
/*
|
||||
* This routine sorts through the elements defined in the
|
||||
* vcs_VolPhase object. It then adds the new elements to
|
||||
* the VCS_PROB object, and creates a global map, which is
|
||||
* stored in the vcs_VolPhase object.
|
||||
* Id and matching of elements is done strictly via the element name,
|
||||
* with case not mattering.
|
||||
*
|
||||
* The routine also fills in the position of the element
|
||||
* in the vcs_VolPhase object's ElGlobalIndex field.
|
||||
*
|
||||
* @param volPhase Object containing the phase to be added.
|
||||
* The elements in this phase are parsed for
|
||||
* addition to the global element list
|
||||
*/
|
||||
void VCS_PROB::addPhaseElements(vcs_VolPhase* volPhase)
|
||||
{
|
||||
size_t e, eVP;
|
||||
|
|
@ -422,21 +351,6 @@ void VCS_PROB::addPhaseElements(vcs_VolPhase* volPhase)
|
|||
}
|
||||
}
|
||||
|
||||
|
||||
// This routine resizes the number of elements in the VCS_PROB object by
|
||||
// adding a new element to the end of the element list
|
||||
/*
|
||||
* The element name is added. Formula vector entries ang element
|
||||
* abundances for the new element are set to zero.
|
||||
*
|
||||
* Returns the index number of the new element.
|
||||
*
|
||||
* @param elNameNew New name of the element
|
||||
* @param elType Type of the element
|
||||
* @param elactive boolean indicating whether the element is active
|
||||
*
|
||||
* @return returns the index number of the new element
|
||||
*/
|
||||
size_t VCS_PROB::addElement(const char* elNameNew, int elType, int elactive)
|
||||
{
|
||||
if (!elNameNew) {
|
||||
|
|
@ -452,19 +366,6 @@ size_t VCS_PROB::addElement(const char* elNameNew, int elType, int elactive)
|
|||
return ne - 1;
|
||||
}
|
||||
|
||||
// This routines adds entries for the formula matrix for one species
|
||||
/*
|
||||
* This routines adds entries for the formula matrix for this object
|
||||
* for one species
|
||||
*
|
||||
* This object also fills in the index filed, IndSpecies, within
|
||||
* the volPhase object.
|
||||
*
|
||||
* @param volPhase object containing the species
|
||||
* @param k Species number within the volPhase k
|
||||
* @param kT global Species number within this object
|
||||
*
|
||||
*/
|
||||
size_t VCS_PROB::addOnePhaseSpecies(vcs_VolPhase* volPhase, size_t k, size_t kT)
|
||||
{
|
||||
size_t e, eVP;
|
||||
|
|
@ -649,11 +550,9 @@ void VCS_PROB::reportCSV(const std::string& reportFile)
|
|||
fclose(FP);
|
||||
}
|
||||
|
||||
|
||||
void VCS_PROB::setDebugPrintLvl(int lvl)
|
||||
{
|
||||
vcs_debug_print_lvl = lvl;
|
||||
}
|
||||
|
||||
|
||||
}
|
||||
|
|
|
|||
Loading…
Add table
Reference in a new issue