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18 for (
size_t kspec = 0; kspec <
m_nsp; ++kspec) {
39 for (
size_t kspec = 0; kspec <
m_nsp; kspec++) {
72 for (
size_t kspec = 0; kspec <
m_nsp; ++kspec) {
79 for (
size_t e = 0; e < eSize; e++) {
103 double test = -1.0e-10;
104 bool modifiedSoln =
false;
107 for (
size_t kspec = 0; kspec <
m_nsp; ++kspec) {
112 if (fabs(sum) < 1.0E-6) {
116 for (
size_t kspec = 0; kspec <
m_nsp; ++kspec) {
130 double* aw = &awSpace[0];
132 plogf(
"vcs_prep_oneTime: failed to get memory: global bailout\n");
135 double* sa = aw +
m_nsp;
139 retn =
vcs_basopt(
true, aw, sa, sm, ss, test, &conv);
141 plogf(
"vcs_prep_oneTime:");
142 plogf(
" Determination of number of components failed: %d\n",
144 plogf(
" Global Bailout!\n");
165 plogf(
"vcs_prep_oneTime:");
166 plogf(
" Determination of element reordering failed: %d\n",
168 plogf(
" Global Bailout!\n");
175 for (
size_t kspec = 0; kspec <
m_nsp; ++kspec) {
194 for (
size_t e = 0; e < m_mix->
nElements(); e++) {
199 plogf(
"vcs has determined the problem is not well posed: Bailing\n");
#define plogf
define this Cantera function to replace printf
size_t m_nsp
Total number of species in the problems.
vcs_SpeciesProperties * speciesProperty(const size_t kindex)
Retrieve the kth Species structure for the species belonging to this phase.
Array2D m_phaseParticipation
This is 1 if the phase, iphase, participates in the formation reaction irxn, and zero otherwise.
vector_fp TPhInertMoles
Total kmoles of inert to add to each phase.
size_t m_numSpeciesRdc
Current number of species in the problems.
std::vector< std::unique_ptr< vcs_VolPhase > > m_VolPhaseList
Array of Phase Structures. Length = number of phases.
size_t nElements() const
Number of elements.
void setExistence(const int existence)
Set the existence flag in the object.
bool m_singleSpecies
If true, this phase consists of a single species.
size_t m_numPhases
Number of Phases in the problem.
size_t m_numComponents
Number of components calculated for the problem.
int m_doEstimateEquil
Setting for whether to do an initial estimate.
vector_fp m_molNumSpecies_old
Total moles of the species.
std::vector< double > vector_fp
Turn on the use of stl vectors for the basic array type within cantera Vector of doubles.
vector_fp m_SSfeSpecies
Standard state chemical potentials for species K at the current temperature and pressure.
double m_temperature
Temperature (Kelvin)
std::vector< size_t > m_speciesLocalPhaseIndex
Index that keeps track of the index of the species within the local phase.
vector_fp m_feSpecies_new
Dimensionless new free energy for all the species in the mechanism at the new tentative T,...
vector_fp FormulaMatrixCol
Column of the formula matrix, comprising the element composition of the species.
int m_debug_print_lvl
Debug printing lvl.
std::vector< size_t > m_phaseID
Mapping from the species number to the phase number.
#define VCS_SPECIES_TYPE_MOLNUM
Unknown refers to mole number of a single species.
vector_int m_speciesUnknownType
Specifies the species unknown type.
vector_fp m_spSize
total size of the species
void vcs_SSPhase()
Calculate the status of single species phases.
Properties of a single species.
int vcs_evalSS_TP(int ipr, int ip1, double Temp, double pres)
doublereal elementMoles(size_t m) const
Total moles of global element m, summed over all phases.
vector_fp m_feSpecies_old
Free energy vector from the start of the current iteration.
size_t m_nelem
Number of element constraints in the problem.
std::vector< char > m_SSPhase
Boolean indicating whether a species belongs to a single-species phase.
void zero()
Set all of the entries to zero.
Phase information and Phase calculations for vcs.
int vcs_elem_rearrange(double *const aw, double *const sa, double *const sm, double *const ss)
Rearrange the constraint equations represented by the Formula Matrix so that the operational ones are...
int vcs_basopt(const bool doJustComponents, double aw[], double sa[], double sm[], double ss[], double test, bool *const usedZeroedSpecies)
Choose the optimum species basis for the calculations.
vector_fp m_tPhaseMoles_new
total kmols of species in each phase in the tentative soln vector
vector_fp m_deltaPhaseMoles
Change in the total moles in each phase.
std::vector< int > vector_int
Vector of ints.
size_t m_numRxnRdc
Current number of non-component species in the problem.
int vcs_prep(int printLvl)
This routine is mostly concerned with changing the private data to be consistent with what's needed f...
std::vector< size_t > m_indexRxnToSpecies
Mapping between the species index for noncomponent species and the full species index.
Namespace for the Cantera kernel.
size_t m_numRxnTot
Total number of non-component species in the problem.
vector_fp m_molNumSpecies_new
Tentative value of the mole number vector.
double vcs_tmoles()
Calculates the total number of moles of species in all phases.
Array2D m_deltaMolNumPhase
Change in the number of moles of phase, iphase, due to the noncomponent formation reaction,...
double m_pressurePA
Pressure.