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[Equil] More simplification of VCS_SOLVE initialization

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This commit is contained in:
Ray Speth 2017-08-18 21:34:17 -04:00
parent da3ba35945
commit 4e53c893cf
2 changed files with 31 additions and 78 deletions
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8
include/cantera/equil/vcs_solve.h
View file

@ -766,7 +766,7 @@ public:
int vcs_prob_update();
//! Fully specify the problem to be solved
int vcs_prob_specifyFully();
void vcs_prob_specifyFully();
private:
//! Zero out the concentration of a species.
@ -1011,6 +1011,7 @@ public:
//! Vector of chemical potentials of the species. This is a calculated
//! output quantity. length = number of species.
vector_fp m_gibbsSpecies;
//! Total number of moles of the kth species.
/*!
* This is both an input and an output variable. On input, this is an
@ -1018,7 +1019,7 @@ public:
* contains the problem specification.
*
* On output, this contains the solution for the total number of moles of
* the kth species.
* the kth species. This vector contains the species in their original order.
*/
vector_fp w;
//! Mole fraction vector. This is a calculated vector, calculated from w[].
@ -1036,9 +1037,6 @@ public:
//! Print level for print routines
int m_printLvl;
//! Debug print lvl
int vcs_debug_print_lvl;
MultiPhase* m_mix;
//! Print out the problem specification in all generality as it currently

101
src/equil/vcs_solve.cpp
View file

@ -23,13 +23,12 @@ int vcs_timing_print_lvl = 1;
VCS_SOLVE::VCS_SOLVE(MultiPhase* mphase, int printLvl) :
m_printLvl(printLvl),
vcs_debug_print_lvl(0),
m_mix(mphase),
m_nsp(mphase->nSpecies()),
m_nelem(0),
m_numComponents(0),
m_numRxnTot(0),
m_numSpeciesRdc(0),
m_numSpeciesRdc(mphase->nSpecies()),
m_numRxnRdc(0),
m_numRxnMinorZeroed(0),
m_numPhases(mphase->nPhases()),
@ -429,19 +428,8 @@ VCS_SOLVE::VCS_SOLVE(MultiPhase* mphase, int printLvl) :
}
}
// w[] -> Copy the equilibrium mole number estimate if it exists.
if (w.size() != 0) {
m_molNumSpecies_old = w;
} else {
m_doEstimateEquil = -1;
m_molNumSpecies_old.assign(m_molNumSpecies_old.size(), 0.0);
}
// zero out values that will be filled in later
//
// TPhMoles[] -> Untouched here. These will be filled in vcs_prep.c
// TPhMoles1[]
// DelTPhMoles[]
// Copy the equilibrium mole number estimate
m_molNumSpecies_old = w;
// TPhInertMoles[] -> must be copied over here
for (size_t iph = 0; iph < m_numPhases; iph++) {
@ -460,39 +448,27 @@ VCS_SOLVE::VCS_SOLVE(MultiPhase* mphase, int printLvl) :
m_elementMapIndex[i] = i;
}
// PhaseID: Fill in the species to phase mapping. Check for bad values at
// the same time.
if (m_phaseID.size() != 0) {
std::vector<size_t> numPhSp(m_numPhases, 0);
for (size_t kspec = 0; kspec < m_nsp; kspec++) {
size_t iph = m_phaseID[kspec];
if (iph >= m_numPhases) {
throw CanteraError("VCS_SOLVE::VCS_SOLVE",
"Species to Phase Mapping, PhaseID, has a bad value\n"
"\tm_phaseID[{}] = {}\n"
"Allowed values: 0 to {}", kspec, iph, m_numPhases - 1);
}
m_phaseID[kspec] = m_phaseID[kspec];
m_speciesLocalPhaseIndex[kspec] = numPhSp[iph];
numPhSp[iph]++;
}
for (size_t iph = 0; iph < m_numPhases; iph++) {
vcs_VolPhase* Vphase = VPhaseList[iph];
if (numPhSp[iph] != Vphase->nSpecies()) {
throw CanteraError("VCS_SOLVE::VCS_SOLVE",
"Number of species in phase {}, {}, doesn't match ({} != {}) [vphase = {}]",
ser, iph, Vphase->PhaseName, numPhSp[iph], Vphase->nSpecies(), (size_t) Vphase);
}
}
} else {
if (m_numPhases == 1) {
for (size_t kspec = 0; kspec < m_nsp; kspec++) {
m_phaseID[kspec] = 0;
m_speciesLocalPhaseIndex[kspec] = kspec;
}
} else {
// Fill in the species to phase mapping. Check for bad values at the same
// time.
std::vector<size_t> numPhSp(m_numPhases, 0);
for (size_t kspec = 0; kspec < m_nsp; kspec++) {
size_t iph = m_phaseID[kspec];
if (iph >= m_numPhases) {
throw CanteraError("VCS_SOLVE::VCS_SOLVE",
"Species to Phase Mapping, PhaseID, is not defined");
"Species to Phase Mapping, PhaseID, has a bad value\n"
"\tm_phaseID[{}] = {}\n"
"Allowed values: 0 to {}", kspec, iph, m_numPhases - 1);
}
m_phaseID[kspec] = m_phaseID[kspec];
m_speciesLocalPhaseIndex[kspec] = numPhSp[iph];
numPhSp[iph]++;
}
for (size_t iph = 0; iph < m_numPhases; iph++) {
vcs_VolPhase* Vphase = VPhaseList[iph];
if (numPhSp[iph] != Vphase->nSpecies()) {
throw CanteraError("VCS_SOLVE::VCS_SOLVE",
"Number of species in phase {}, {}, doesn't match ({} != {}) [vphase = {}]",
ser, iph, Vphase->PhaseName, numPhSp[iph], Vphase->nSpecies(), (size_t) Vphase);
}
}
@ -511,7 +487,6 @@ VCS_SOLVE::VCS_SOLVE(MultiPhase* mphase, int printLvl) :
}
m_elemAbundancesGoal[i] = 0.0;
}
}
}
}
@ -596,26 +571,18 @@ void VCS_SOLVE::vcs_delete_memory()
int VCS_SOLVE::vcs(int ipr, int ip1, int maxit)
{
int retn = 0, iconv = 0;
clockWC tickTock;
int iprintTime = std::max(ipr, ip1);
// This function is called to copy the public data and the current
// problem specification into the current object's data structure.
retn = vcs_prob_specifyFully();
if (retn != 0) {
plogf("vcs_pub_to_priv returned a bad status, %d: bailing!\n",
retn);
return retn;
}
vcs_prob_specifyFully();
prob_report(m_printLvl);
// Prep the problem data
// - adjust the identity of any phases
// - determine the number of components in the problem
retn = vcs_prep(ip1);
int retn = vcs_prep(ip1);
if (retn != 0) {
plogf("vcs_prep_oneTime returned a bad status, %d: bailing!\n",
retn);
@ -629,7 +596,7 @@ int VCS_SOLVE::vcs(int ipr, int ip1, int maxit)
// problem types will go in at this level. For example, solving for
// fixed T, V problems will involve a 2x2 Newton's method, using loops
// over vcs_TP() to calculate the residual and Jacobian)
iconv = vcs_TP(ipr, ip1, maxit, m_temperature, m_pressurePA);
int iconv = vcs_TP(ipr, ip1, maxit, m_temperature, m_pressurePA);
// If requested to print anything out, go ahead and do so;
if (ipr > 0) {
@ -641,11 +608,10 @@ int VCS_SOLVE::vcs(int ipr, int ip1, int maxit)
// Report on the time if requested to do so
double te = tickTock.secondsWC();
m_VCount->T_Time_vcs += te;
if (iprintTime > 0) {
if (ipr > 0 || ip1 > 0) {
vcs_TCounters_report(m_timing_print_lvl);
}
// Now, destroy the private data, if requested to do so
// FILL IN
if (iconv < 0) {
plogf("ERROR: FAILURE its = %d!\n", m_VCount->Its);
@ -655,7 +621,7 @@ int VCS_SOLVE::vcs(int ipr, int ip1, int maxit)
return iconv;
}
int VCS_SOLVE::vcs_prob_specifyFully()
void VCS_SOLVE::vcs_prob_specifyFully()
{
size_t kT = 0;
// Whether we have an estimate or not gets overwritten on
@ -740,9 +706,6 @@ int VCS_SOLVE::vcs_prob_specifyFully()
plogf("\n");
}
// OK, We have room. Now, transfer the integer numbers
m_numSpeciesRdc = m_nsp;
// m_numRxnTot = number of noncomponents, also equal to the number of
// reactions. Note, it's possible that the number of elements is greater
// than the number of species. In that case set the number of reactions to
@ -753,14 +716,6 @@ int VCS_SOLVE::vcs_prob_specifyFully()
m_numRxnTot = m_nsp - m_nelem;
}
m_numRxnRdc = m_numRxnTot;
// number of minor species rxn -> all species rxn are major at the start.
m_numRxnMinorZeroed = 0;
m_debug_print_lvl = vcs_debug_print_lvl;
// Return the success flag
return VCS_SUCCESS;
}
int VCS_SOLVE::vcs_prob_update()