research/cantera
1
0
Fork 0
Code Issues Pull requests Projects Releases Packages Wiki Activity Actions

[Equil] Clean up some debug logging code

Browse source
This commit is contained in:
Ray Speth 2017-08-15 19:27:26 -04:00
parent d9418bb8fb
commit ee323bbafc
7 changed files with 78 additions and 176 deletions
Show stats Download patch file Download diff file Expand all files Collapse all files

7
include/cantera/equil/vcs_internal.h
View file

@ -17,13 +17,6 @@ namespace Cantera
*/
#define plogf writelogf
//! define this Cantera function to replace cout << endl;
/*!
* We use this to place an endl in the log file, and ensure that the IO buffers
* are flushed.
*/
#define plogendl() writelogendl()
//! Global hook for turning on and off time printing.
/*!
* Default is to allow printing. But, you can assign this to zero globally to

3
src/equil/vcs_MultiPhaseEquil.cpp
View file

@ -183,9 +183,8 @@ int vcs_MultiPhaseEquil::equilibrate_HP(doublereal Htarget,
double Tmoles = pmoles[0];
double HperMole = Hnow/Tmoles;
if (printLvl > 0) {
plogf("T = %g, Hnow = %g ,Tmoles = %g, HperMole = %g",
plogf("T = %g, Hnow = %g ,Tmoles = %g, HperMole = %g\n",
Tnow, Hnow, Tmoles, HperMole);
plogendl();
}
// the equilibrium enthalpy monotonically increases with T;

17
src/equil/vcs_elem_rearrange.cpp
View file

@ -21,14 +21,10 @@ int VCS_SOLVE::vcs_elem_rearrange(double* const aw, double* const sa,
size_t ncomponents = m_numComponents;
if (m_debug_print_lvl >= 2) {
plogf(" ");
for (size_t i=0; i<77; i++) {
plogf("-");
}
plogf("\n");
writeline('-', 77);
plogf(" --- Subroutine elem_rearrange() called to ");
plogf("check stoich. coefficient matrix\n");
plogf(" --- and to rearrange the element ordering once");
plogendl();
plogf(" --- and to rearrange the element ordering once\n");
}
// Use a temporary work array for the element numbers
@ -121,12 +117,9 @@ int VCS_SOLVE::vcs_elem_rearrange(double* const aw, double* const sa,
// REARRANGE THE DATA
if (jr != k) {
if (m_debug_print_lvl >= 2) {
plogf(" --- ");
plogf("%-2.2s", m_elementName[k]);
plogf("(%9.2g) replaces ", m_elemAbundancesGoal[k]);
plogf("%-2.2s", m_elementName[jr]);
plogf("(%9.2g) as element %3d", m_elemAbundancesGoal[jr], jr);
plogendl();
plogf(" --- %-2.2s(%9.2g) replaces %-2.2s(%9.2g) as element %3d\n",
m_elementName[k], m_elemAbundancesGoal[k],
m_elementName[jr], m_elemAbundancesGoal[jr], jr);
}
vcs_switch_elem_pos(jr, k);
std::swap(aw[jr], aw[k]);

44
src/equil/vcs_inest.cpp
View file

@ -36,9 +36,7 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
plogf(" %15.5g %12.3g\n", m_molNumSpecies_old[kspec], -m_SSfeSpecies[kspec]);
}
plogf("%s Element Abundance Agreement returned from linear "
"programming (vcs_inest initial guess):",
pprefix);
plogendl();
"programming (vcs_inest initial guess):\n", pprefix);
plogf("%s Element Goal Actual\n", pprefix);
for (size_t j = 0; j < m_numElemConstraints; j++) {
if (m_elementActive[j]) {
@ -51,7 +49,7 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
plogf(" %12.3g %12.3g\n", m_elemAbundancesGoal[j], tmp);
}
}
plogendl();
writelogendl();
}
// Make sure all species have positive definite mole numbers Set voltages to
@ -182,7 +180,7 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
plogf(" (ssPhase doesn't exist -> stability not checked)");
}
}
plogendl();
writelogendl();
}
}
}
@ -272,10 +270,8 @@ void VCS_SOLVE::vcs_inest(double* const aw, double* const sa, double* const sm,
pprefix);
plogf("%s SPECIES MOLE_NUMBER\n", pprefix);
for (size_t kspec = 0; kspec < nspecies; ++kspec) {
plogf("%s ", pprefix);
plogf("%-12.12s", m_speciesName[kspec]);
plogf(" %g", m_molNumSpecies_old[kspec]);
plogendl();
plogf("%s %-12.12s %g\n",
pprefix, m_speciesName[kspec], m_molNumSpecies_old[kspec]);
}
}
}
@ -291,15 +287,13 @@ int VCS_SOLVE::vcs_inest_TP()
if (m_debug_print_lvl >= 2) {
plogf("%s Initial guess passed element abundances on input\n", pprefix);
plogf("%s m_doEstimateEquil = 1 so will use the input mole "
"numbers as estimates", pprefix);
plogendl();
"numbers as estimates\n", pprefix);
}
return retn;
} else if (m_debug_print_lvl >= 2) {
plogf("%s Initial guess failed element abundances on input\n", pprefix);
plogf("%s m_doEstimateEquil = 1 so will discard input "
"mole numbers and find our own estimate", pprefix);
plogendl();
"mole numbers and find our own estimate\n", pprefix);
}
}
@ -311,9 +305,8 @@ int VCS_SOLVE::vcs_inest_TP()
// Go get the estimate of the solution
if (m_debug_print_lvl >= 2) {
plogf("%sGo find an initial estimate for the equilibrium problem",
plogf("%sGo find an initial estimate for the equilibrium problem\n",
pprefix);
plogendl();
}
double test = -1.0E20;
vcs_inest(&aw[0], &sa[0], &sm[0], &ss[0], test);
@ -332,8 +325,7 @@ int VCS_SOLVE::vcs_inest_TP()
if (!vcs_elabcheck(0)) {
if (m_debug_print_lvl >= 2) {
plogf("%sInitial guess failed element abundances\n", pprefix);
plogf("%sCall vcs_elcorr to attempt fix", pprefix);
plogendl();
plogf("%sCall vcs_elcorr to attempt fix\n", pprefix);
}
vcs_elcorr(&sm[0], &aw[0]);
rangeCheck = vcs_elabcheck(1);
@ -341,43 +333,37 @@ int VCS_SOLVE::vcs_inest_TP()
plogf("%sInitial guess still fails element abundance equations\n",
pprefix);
plogf("%s - Inability to ever satisfy element abundance "
"constraints is probable", pprefix);
plogendl();
"constraints is probable\n", pprefix);
retn = -1;
} else {
if (m_debug_print_lvl >= 2) {
if (rangeCheck) {
plogf("%sInitial guess now satisfies element abundances", pprefix);
plogendl();
plogf("%sInitial guess now satisfies element abundances\n", pprefix);
} else {
plogf("%sElement Abundances RANGE ERROR\n", pprefix);
plogf("%s - Initial guess satisfies NC=%d element abundances, "
"BUT not NE=%d element abundances", pprefix,
"BUT not NE=%d element abundances\n", pprefix,
m_numComponents, m_numElemConstraints);
plogendl();
}
}
}
} else {
if (m_debug_print_lvl >= 2) {
if (rangeCheck) {
plogf("%sInitial guess satisfies element abundances", pprefix);
plogendl();
plogf("%sInitial guess satisfies element abundances\n", pprefix);
} else {
plogf("%sElement Abundances RANGE ERROR\n", pprefix);
plogf("%s - Initial guess satisfies NC=%d element abundances, "
"BUT not NE=%d element abundances", pprefix,
"BUT not NE=%d element abundances\n", pprefix,
m_numComponents, m_numElemConstraints);
plogendl();
}
}
}
if (m_debug_print_lvl >= 2) {
plogf("%sTotal Dimensionless Gibbs Free Energy = %15.7E", pprefix,
plogf("%sTotal Dimensionless Gibbs Free Energy = %15.7E\n", pprefix,
vcs_Total_Gibbs(&m_molNumSpecies_old[0], &m_feSpecies_new[0],
&m_tPhaseMoles_old[0]));
plogendl();
}
// Record time

6
src/equil/vcs_nondim.cpp
View file

@ -64,8 +64,7 @@ void VCS_SOLVE::vcs_nondim_TP()
if (m_totalMoleScale != 1.0) {
if (m_debug_print_lvl >= 2) {
plogf(" --- vcs_nondim_TP() called: USING A MOLE SCALE OF %g until further notice", m_totalMoleScale);
plogendl();
plogf(" --- vcs_nondim_TP() called: USING A MOLE SCALE OF %g until further notice\n", m_totalMoleScale);
}
for (size_t i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
@ -106,8 +105,7 @@ void VCS_SOLVE::vcs_redim_TP()
}
if (m_totalMoleScale != 1.0) {
if (m_debug_print_lvl >= 2) {
plogf(" --- vcs_redim_TP() called: getting rid of mole scale of %g", m_totalMoleScale);
plogendl();
plogf(" --- vcs_redim_TP() called: getting rid of mole scale of %g\n", m_totalMoleScale);
}
for (size_t i = 0; i < m_numSpeciesTot; ++i) {
if (m_speciesUnknownType[i] != VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {

8
src/equil/vcs_rxnadj.cpp
View file

@ -264,16 +264,12 @@ size_t VCS_SOLVE::vcs_RxnStepSizes(int& forceComponentCalc, size_t& kSpecial)
plogf(" %12.4E %12.4E %12.4E | %s\n",
m_molNumSpecies_old[kspec], m_deltaMolNumSpecies[kspec],
m_deltaGRxn_new[irxn], ANOTE);
plogf(" --- vcs_RxnStepSizes Special section to set up to delete %s",
plogf(" --- vcs_RxnStepSizes Special section to set up to delete %s\n",
m_speciesName[k]);
plogendl();
}
if (k != kspec) {
forceComponentCalc = 1;
if (m_debug_print_lvl >= 2) {
plogf(" --- Force a component recalculation \n");
plogendl();
}
debuglog(" --- Force a component recalculation\n\n", m_debug_print_lvl >= 2);
}
if (m_debug_print_lvl >= 2) {
plogf(" ");

169
src/equil/vcs_solve_TP.cpp
View file

@ -128,21 +128,19 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
writeline(' ', std::max(55-int(m_numElemConstraints)*8, 0), false);
plogf("%12.5E %12.5E", RT * m_SSfeSpecies[i], m_molNumSpecies_old[i]);
if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_MOLNUM) {
plogf(" Mol_Num");
plogf(" Mol_Num\n");
} else if (m_speciesUnknownType[i] == VCS_SPECIES_TYPE_INTERFACIALVOLTAGE) {
plogf(" Voltage");
plogf(" Voltage\n");
} else {
plogf(" Unknown");
plogf(" Unknown\n");
}
plogendl();
}
}
for (size_t i = 0; i < m_numSpeciesTot; ++i) {
if (m_molNumSpecies_old[i] < 0.0) {
plogf("On Input species %-12s has a negative MF, setting it small",
plogf("On Input species %-12s has a negative MF, setting it small\n",
m_speciesName[i]);
plogendl();
size_t iph = m_phaseID[i];
double tmp = m_tPhaseMoles_old[iph] * VCS_RELDELETE_SPECIES_CUTOFF * 10;
tmp = std::max(tmp, VCS_DELETE_MINORSPECIES_CUTOFF*10.);
@ -236,8 +234,7 @@ int VCS_SOLVE::vcs_solve_TP(int print_lvl, int printDetails, int maxit)
if (npb > 0) {
iti = 0;
if (m_debug_print_lvl >= 1) {
plogf(" --- add_all_deleted(): some rxns not converged. RETURNING TO LOOP!");
plogendl();
plogf(" --- add_all_deleted(): some rxns not converged. RETURNING TO LOOP!\n");
}
stage = MAIN;
} else {
@ -307,19 +304,15 @@ int VCS_SOLVE::solve_tp_component_calc(bool& allMinorZeroedSpecies)
// EVALUATE THE ELELEMT ABUNDANCE CHECK
if (! vcs_elabcheck(0)) {
if (m_debug_print_lvl >= 2) {
plogf(" --- Element Abundance check failed");
plogendl();
}
debuglog(" --- Element Abundance check failed\n", m_debug_print_lvl >= 2);
vcs_elcorr(&m_sm[0], &m_wx[0]);
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
// Update the phase objects with the contents of the soln vector
vcs_updateVP(VCS_STATECALC_OLD);
vcs_deltag(0, false, VCS_STATECALC_OLD);
} else if (m_debug_print_lvl >= 2) {
plogf(" --- Element Abundance check passed");
plogendl();
} else {
debuglog(" --- Element Abundance check passed\n", m_debug_print_lvl >= 2);
}
return retn;
}
@ -430,10 +423,7 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
// m_molNumSpecies_old[kspec] m_molNumSpecies_new[kspec] Species Mole Numbers
// m_deltaMolNumSpecies[kspec] Delta in the Species Mole Numbers
if (iphaseDelete != npos) {
if (m_debug_print_lvl >= 2) {
plogf(" --- Main Loop Treatment -> Circumvented due to Phase Deletion ");
plogendl();
}
debuglog(" --- Main Loop Treatment -> Circumvented due to Phase Deletion\n", m_debug_print_lvl >= 2);
for (size_t k = 0; k < m_numSpeciesTot; k++) {
m_molNumSpecies_new[k] = m_molNumSpecies_old[k] + m_deltaMolNumSpecies[k];
size_t iph = m_phaseID[k];
@ -584,12 +574,9 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
dx = 0.0;
sprintf(ANOTE,"minor species not considered");
if (m_debug_print_lvl >= 2) {
plogf(" --- ");
plogf("%-12s", m_speciesName[kspec]);
plogf("%3d% 11.4E %11.4E %11.4E | %s",
m_speciesStatus[kspec], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec],
plogf(" --- %-12s%3d% 11.4E %11.4E %11.4E | %s\n",
m_speciesName[kspec], m_speciesStatus[kspec], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec],
m_deltaMolNumSpecies[kspec], ANOTE);
plogendl();
}
continue;
}
@ -614,9 +601,8 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
// DELETE MINOR SPECIES LESS THAN VCS_DELETE_SPECIES_CUTOFF
// MOLE NUMBER
if (m_debug_print_lvl >= 2) {
plogf(" --- Delete minor species in multispec phase: %-12s",
plogf(" --- Delete minor species in multispec phase: %-12s\n",
m_speciesName[kspec]);
plogendl();
}
m_deltaMolNumSpecies[kspec] = 0.0;
@ -651,12 +637,9 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
dx = 0.0;
sprintf(ANOTE, "major species is converged");
if (m_debug_print_lvl >= 2) {
plogf(" --- ");
plogf("%-12s", m_speciesName[kspec]);
plogf(" %3d %11.4E %11.4E %11.4E | %s",
m_speciesStatus[kspec], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec],
plogf(" --- %-12s %3d %11.4E %11.4E %11.4E | %s\n",
m_speciesName[kspec], m_speciesStatus[kspec], m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec],
m_deltaMolNumSpecies[kspec], ANOTE);
plogendl();
}
continue;
}
@ -745,8 +728,7 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
doPhaseDeleteKspec = kspec;
if (m_debug_print_lvl >= 2 && m_speciesStatus[kspec] >= 0) {
plogf(" --- SS species changed to zeroedss: ");
plogf("%-12s", m_speciesName[kspec]);
plogendl();
plogf("%-12s\n", m_speciesName[kspec]);
}
m_speciesStatus[kspec] = VCS_SPECIES_ZEROEDSS;
++m_numRxnMinorZeroed;
@ -799,21 +781,16 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
// Branch point for returning
if (m_debug_print_lvl >= 2) {
m_molNumSpecies_new[kspec] = m_molNumSpecies_old[kspec] + m_deltaMolNumSpecies[kspec];
plogf(" --- ");
plogf("%-12.12s", m_speciesName[kspec]);
plogf("%3d %11.4E %11.4E %11.4E | %s",
m_speciesStatus[kspec], m_molNumSpecies_old[kspec],
m_molNumSpecies_new[kspec],
plogf(" --- %-12.12s%3d %11.4E %11.4E %11.4E | %s\n",
m_speciesName[kspec], m_speciesStatus[kspec],
m_molNumSpecies_old[kspec], m_molNumSpecies_new[kspec],
m_deltaMolNumSpecies[kspec], ANOTE);
plogendl();
}
if (doPhaseDeleteIph != npos) {
if (m_debug_print_lvl >= 2) {
plogf(" --- ");
plogf("%-12.12s Main Loop Special Case deleting phase with species: ",
plogf(" --- %-12.12s Main Loop Special Case deleting phase with species:\n",
m_speciesName[doPhaseDeleteKspec]);
plogendl();
}
break;
}
@ -828,8 +805,7 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
}
plogf(" ");
writeline('-', 80);
plogf(" --- Finished Main Loop");
plogendl();
plogf(" --- Finished Main Loop\n");
}
// LIMIT REDUCTION OF BASIS SPECIES TO 99%
@ -858,10 +834,8 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
// Reduce the size of the step by the multiplicative factor, par
par *= 0.99;
if (m_debug_print_lvl >= 2) {
plogf(" --- Reduction in step size due to component ");
plogf("%s", m_speciesName[ll]);
plogf(" going negative = %11.3E", par);
plogendl();
plogf(" --- Reduction in step size due to component %s going negative = %11.3E\n",
m_speciesName[ll], par);
}
for (size_t i = 0; i < m_numSpeciesTot; ++i) {
m_deltaMolNumSpecies[i] *= par;
@ -913,10 +887,9 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
plogf(" --- Total Old Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(&m_molNumSpecies_old[0], &m_feSpecies_old[0],
&m_tPhaseMoles_old[0]));
plogf(" --- Total tentative Dimensionless Gibbs Free Energy = %20.13E",
plogf(" --- Total tentative Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(&m_molNumSpecies_new[0], &m_feSpecies_new[0],
&m_tPhaseMoles_new[0]));
plogendl();
}
bool forced = vcs_globStepDamp();
@ -954,8 +927,7 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
plogf(" Total New Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(&m_molNumSpecies_new[0], &m_feSpecies_new[0],
&m_tPhaseMoles_new[0]));
plogf(" -----------------------------------------------------");
plogendl();
plogf(" -----------------------------------------------------\n");
}
}
@ -1000,10 +972,9 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
}
plogf(" ---");
writeline(' ', 56, false);
plogf("Norms of Delta G():%14.6E%14.6E",
plogf("Norms of Delta G():%14.6E%14.6E\n",
l2normdg(&m_deltaGRxn_old[0]),
l2normdg(&m_deltaGRxn_new[0]));
plogendl();
plogf(" --- Phase_Name KMoles(after update)\n");
plogf(" --- ");
@ -1017,14 +988,10 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
plogf(" --- Total Old Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(&m_molNumSpecies_old[0], &m_feSpecies_old[0],
&m_tPhaseMoles_old[0]));
plogf(" --- Total New Dimensionless Gibbs Free Energy = %20.13E",
plogf(" --- Total New Dimensionless Gibbs Free Energy = %20.13E\n",
vcs_Total_Gibbs(&m_molNumSpecies_new[0], &m_feSpecies_new[0],
&m_tPhaseMoles_new[0]));
plogendl();
if (m_VCount->Its > 550) {
plogf(" --- Troublesome solve");
plogendl();
}
debuglog(" --- Troublesome solve\n", m_VCount->Its > 550);
}
// RESET VALUES AT END OF ITERATION
@ -1049,9 +1016,8 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
++m_VCount->Its;
++it1;
if (m_debug_print_lvl >= 2) {
plogf(" --- Increment counter increased, step is accepted: %4d",
plogf(" --- Increment counter increased, step is accepted: %4d\n",
m_VCount->Its);
plogendl();
}
// HANDLE DELETION OF MULTISPECIES PHASES
@ -1065,8 +1031,7 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
if (!m_VolPhaseList[iph]->m_singleSpecies && m_tPhaseMoles_old[iph] != 0.0 &&
m_tPhaseMoles_old[iph]/m_totalMolNum <= VCS_DELETE_PHASE_CUTOFF) {
if (m_debug_print_lvl >= 1) {
plogf(" --- Setting microscopic phase %d to zero", iph);
plogendl();
plogf(" --- Setting microscopic phase %d to zero\n", iph);
}
justDeletedMultiPhase = true;
vcs_delete_multiphase(iph);
@ -1098,18 +1063,14 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
}
vcs_elab();
if (! vcs_elabcheck(0)) {
if (m_debug_print_lvl >= 2) {
plogf(" - failed -> redoing element abundances.");
plogendl();
}
debuglog(" - failed -> redoing element abundances.\n", m_debug_print_lvl >= 2);
vcs_elcorr(&m_sm[0], &m_wx[0]);
vcs_setFlagsVolPhases(false, VCS_STATECALC_OLD);
vcs_dfe(VCS_STATECALC_OLD, 0, 0, m_numSpeciesRdc);
vcs_deltag(0, true, VCS_STATECALC_OLD);
uptodate_minors = true;
} else if (m_debug_print_lvl >= 2) {
plogf(" - passed");
plogendl();
} else {
debuglog(" - passed\n", m_debug_print_lvl >= 2);
}
// CHECK FOR OPTIMUM BASIS
@ -1140,23 +1101,17 @@ void VCS_SOLVE::solve_tp_inner(size_t& iti, size_t& it1,
}
if (doSwap && m_stoichCoeffRxnMatrix(j,i) != 0.0) {
if (m_debug_print_lvl >= 2) {
plogf(" --- Get a new basis because ");
plogf("%s", m_speciesName[k]);
plogf(" is better than comp ");
plogf("%s", m_speciesName[j]);
plogf(" and share nonzero stoic: %-9.1f",
plogf(" --- Get a new basis because %s", m_speciesName[k]);
plogf(" is better than comp %s", m_speciesName[j]);
plogf(" and share nonzero stoic: %-9.1f\n",
m_stoichCoeffRxnMatrix(j,i));
plogendl();
}
forceComponentCalc = 1;
return;
}
}
}
if (m_debug_print_lvl >= 2) {
plogf(" --- Check for an optimum basis passed");
plogendl();
}
debuglog(" --- Check for an optimum basis passed\n", m_debug_print_lvl >= 2);
stage = EQUILIB_CHECK;
// RE-EVALUATE MAJOR-MINOR VECTOR IF NECESSARY
@ -1246,14 +1201,10 @@ void VCS_SOLVE::solve_tp_equilib_check(bool& allMinorZeroedSpecies,
return;
}
}
if (m_debug_print_lvl >= 2) {
plogf(" MAJOR SPECIES CONVERGENCE achieved");
plogendl();
}
} else if (m_debug_print_lvl >= 2) {
plogf(" MAJOR SPECIES CONVERGENCE achieved "
"(because there are no major species)");
plogendl();
debuglog(" MAJOR SPECIES CONVERGENCE achieved", m_debug_print_lvl >= 2);
} else {
debuglog(" MAJOR SPECIES CONVERGENCE achieved "
"(because there are no major species)\n", m_debug_print_lvl >= 2);
}
// Convergence amongst major species has been achieved
@ -1388,8 +1339,7 @@ void VCS_SOLVE::solve_tp_elem_abund_check(size_t& iti, int& stage, bool& lec,
plogf(" --- vcs_solve_tp: RANGE SPACE ERROR ENCOUNTERED\n");
plogf(" --- vcs_solve_tp: - Giving up on NE Element Abundance satisfaction \n");
plogf(" --- vcs_solve_tp: - However, NC Element Abundance criteria is satisfied \n");
plogf(" --- vcs_solve_tp: - Returning the calculated equilibrium condition ");
plogendl();
plogf(" --- vcs_solve_tp: - Returning the calculated equilibrium condition\n");
}
rangeErrorFound = 1;
giveUpOnElemAbund = true;
@ -1550,9 +1500,8 @@ int VCS_SOLVE::vcs_zero_species(const size_t kspec)
retn = delta_species(kspec, &dx);
if (!retn && m_debug_print_lvl >= 1) {
plogf("vcs_zero_species: Couldn't zero the species %d, "
"did delta of %g. orig conc of %g",
"did delta of %g. orig conc of %g\n",
kspec, dx, m_molNumSpecies_old[kspec] + dx);
plogendl();
}
}
}
@ -1940,12 +1889,10 @@ size_t VCS_SOLVE::vcs_add_all_deleted()
}
if (m_debug_print_lvl >= 2) {
if (retn != 0) {
plogf(" --- add_deleted(): species %s added back in with mol number %g",
plogf(" --- add_deleted(): species %s added back in with mol number %g\n",
m_speciesName[kspec], dx);
plogendl();
} else {
plogf(" --- add_deleted(): species %s failed to be added back in");
plogendl();
plogf(" --- add_deleted(): species %s failed to be added back in\n");
}
}
}
@ -1964,10 +1911,9 @@ size_t VCS_SOLVE::vcs_add_all_deleted()
(m_molNumSpecies_old[kspec] > VCS_DELETE_MINORSPECIES_CUTOFF)) {
retn++;
if (m_debug_print_lvl >= 2) {
plogf(" --- add_deleted(): species %s with mol number %g not converged: DG = %g",
plogf(" --- add_deleted(): species %s with mol number %g not converged: DG = %g\n",
m_speciesName[kspec], m_molNumSpecies_old[kspec],
m_deltaGRxn_old[irxn]);
plogendl();
}
}
}
@ -2007,20 +1953,16 @@ bool VCS_SOLVE::vcs_globStepDamp()
if (m_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments,");
if (s1 < 1.0E-40) {
plogf(" s1 positive but really small");
plogf(" s1 positive but really small\n");
} else {
plogf(" failed s1 test");
plogf(" failed s1 test\n");
}
plogendl();
}
return false;
}
if (s2 <= 0.0) {
if (m_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE produced no adjustments, s2 < 0");
plogendl();
}
debuglog(" --- subroutine FORCE produced no adjustments, s2 < 0\n", m_debug_print_lvl >= 2);
return false;
}
@ -2079,8 +2021,7 @@ bool VCS_SOLVE::vcs_globStepDamp()
}
if (m_debug_print_lvl >= 2) {
plogf(" --- subroutine FORCE: Adj End Slope = %g", s2);
plogendl();
plogf(" --- subroutine FORCE: Adj End Slope = %g\n", s2);
}
return true;
}
@ -2125,7 +2066,7 @@ int VCS_SOLVE::vcs_basopt(const bool doJustComponents, double aw[], double sa[],
}
plogf("\n");
}
plogendl();
writelogendl();
}
}
@ -2814,7 +2755,7 @@ void VCS_SOLVE::vcs_dfe(const int stateCalc,
if (stateCalc == VCS_STATECALC_NEW) {
plogf(" using tentative solution");
}
plogendl();
writelogendl();
}
double* tlogMoles = &m_TmpPhase[0];
@ -3088,8 +3029,7 @@ bool VCS_SOLVE::vcs_evaluate_speciesType()
if (m_debug_print_lvl >= 2) {
plogf(" --- Species Status decision is reevaluated: All species are minor except for:\n");
} else if (m_debug_print_lvl >= 5) {
plogf(" --- Species Status decision is reevaluated");
plogendl();
plogf(" --- Species Status decision is reevaluated\n");
}
for (size_t kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
m_speciesStatus[kspec] = vcs_species_type(kspec);
@ -3145,10 +3085,7 @@ bool VCS_SOLVE::vcs_evaluate_speciesType()
++m_numRxnMinorZeroed;
}
}
if (m_debug_print_lvl >= 2) {
plogf(" ---");
plogendl();
}
debuglog(" ---\n", m_debug_print_lvl >= 2);
return (m_numRxnMinorZeroed >= m_numRxnRdc);
}