Working towards fixing an algorithm bug
This commit is contained in:
Harry Moffat
parent
8f2a24f710
commit
973d12f864
2 changed files with 122 additions and 63 deletions
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@ -244,6 +244,8 @@ public:
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*/
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int vcs_species_type(const int kspec) const;
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bool vcs_evaluate_speciesType();
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//! We calculate the dimensionless chemical potentials of all species
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//! in a single phase.
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/*!
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@ -294,69 +294,12 @@ namespace VCSnonideal {
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/*************************************************************************/
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/************** EVALUATE INITIAL SPECIES STATUS VECTOR *******************/
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/*************************************************************************/
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m_numRxnMinorZeroed = 0;
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf(" --- Species Status decision is reavaluated: All species are minor except for:\n");
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} else if (m_debug_print_lvl >= 5) {
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plogf(" --- Species Status decision is reavaluated");
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plogendl();
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}
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#endif
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for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
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m_speciesStatus[kspec] = vcs_species_type(kspec);
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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if (m_speciesStatus[kspec] != VCS_SPECIES_MINOR) {
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switch (m_speciesStatus[kspec]) {
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case VCS_SPECIES_COMPONENT:
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break;
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case VCS_SPECIES_MAJOR:
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plogf(" --- Major Species : %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ZEROEDPHASE:
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plogf(" --- Purposely Zeroed-Phase Species (not in problem): %-s\n",
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m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ZEROEDMS:
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plogf(" --- Zeroed-MS Phase Species: %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ZEROEDSS:
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plogf(" --- Zeroed-SS Phase Species: %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_DELETED:
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plogf(" --- Deleted-Small Species : %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ACTIVEBUTZERO:
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plogf(" --- Zeroed Species in an active MS phase (tmp): %-s\n",
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m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_INTERFACIALVOLTAGE:
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plogf(" --- InterfaceVoltage Species: %-s\n", m_speciesName[kspec].c_str());
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break;
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default:
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plogf(" --- Unknown type - ERROR %d\n", m_speciesStatus[kspec]);
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plogendl();
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exit(EXIT_FAILURE);
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}
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}
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}
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#endif
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if (kspec >= m_numComponents) {
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if (m_speciesStatus[kspec] != VCS_SPECIES_MAJOR) {
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++m_numRxnMinorZeroed;
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}
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}
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}
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf(" ---");
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plogendl();
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}
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#endif
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allMinorZeroedSpecies = (m_numRxnMinorZeroed == m_numRxnRdc);
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allMinorZeroedSpecies = vcs_evaluate_speciesType();
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lec = FALSE;
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/*************************************************************************/
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/************** EVALUATE THE ELELEMT ABUNDANCE CHECK ******************/
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/*************************************************************************/
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if (! vcs_elabcheck(0)) {
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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@ -467,7 +410,8 @@ namespace VCSnonideal {
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iphasePop = -1;
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf(" --- vcs_popPhaseRxnStepSizes() was called but stoich prevented phase %d popping\n");
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plogf(" --- vcs_popPhaseRxnStepSizes() was called but stoich "
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"prevented phase %d popping\n");
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}
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#endif
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}
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@ -4599,6 +4543,119 @@ namespace VCSnonideal {
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#endif
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}
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}
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// This routine evaluates the species type for all species
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/*
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* kspec
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* 1 -> Major species VCS_SPECIES_MAJOR
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* 0 -> Minor species VCS_SPECIES_MINOR
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* -1 -> The species lies in a multicomponent phase
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* that exists. Its concentration is currently
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* very low, necessitating a different method
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* of calculation.
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* - VCS_SPECIES_ZEROEDPHASE
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* -2 -> The species lies in a multicomponent phase
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* which currently doesn't exist.
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* Its concentration is currently zero.
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* - VCS_SPECIES_ZEROEDMS
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* -3 -> Species lies in a single-species phase which
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* is currently zereod out.
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* - VCS_SPECIES_ZEREODSS
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* -4 -> Species has such a small mole fraction it is
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* deleted even though its phase may possibly exist.
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* The species is believed to have such a small
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* mole fraction that it best to throw the
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* calculation of it out. It will be added back in
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* at the end of the calculation.
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* - VCS_SPECIES_DELETED
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* -5 -> Species refers to an electron in the metal
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* The unknown is equal to the interfacial voltage
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* drop across the interface on the SHE (standard
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* hydroogen electrode) scale (volts).
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* - VCS_SPECIES_INTERFACIALVOLTAGE
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* -6 -> Species lies in a multicomponent phase that
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* is zeroed atm and will stay deleted due to a
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* choice from a higher level.
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* These species will formally always have zero
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* mole numbers in the solution vector.
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* - VCS_SPECIES_ZEROEDPHASE
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* -7 -> The species lies in a multicomponent phase which
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* currently does exist. Its concentration is currently
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* identically zero, though the phase exists. Note, this
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* is a temporary condition that exists at the start
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* of an equilibrium problem.
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* The species is soon "birthed" or "deleted".
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* - VCS_SPECIES_ACTIVEBUTZERO
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*/
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bool VCS_SOLVE::vcs_evaluate_speciesType() {
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int kspec;
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bool allMinorZeroedSpecies;
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m_numRxnMinorZeroed = 0;
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf(" --- Species Status decision is reavaluated: All species are minor except for:\n");
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} else if (m_debug_print_lvl >= 5) {
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plogf(" --- Species Status decision is reavaluated");
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plogendl();
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}
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#endif
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for (kspec = 0; kspec < m_numSpeciesTot; ++kspec) {
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m_speciesStatus[kspec] = vcs_species_type(kspec);
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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if (m_speciesStatus[kspec] != VCS_SPECIES_MINOR) {
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switch (m_speciesStatus[kspec]) {
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case VCS_SPECIES_COMPONENT:
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break;
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case VCS_SPECIES_MAJOR:
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plogf(" --- Major Species : %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ZEROEDPHASE:
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plogf(" --- Purposely Zeroed-Phase Species (not in problem): %-s\n",
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m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ZEROEDMS:
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plogf(" --- Zeroed-MS Phase Species: %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ZEROEDSS:
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plogf(" --- Zeroed-SS Phase Species: %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_DELETED:
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plogf(" --- Deleted-Small Species : %-s\n", m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_ACTIVEBUTZERO:
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plogf(" --- Zeroed Species in an active MS phase (tmp): %-s\n",
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m_speciesName[kspec].c_str());
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break;
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case VCS_SPECIES_INTERFACIALVOLTAGE:
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plogf(" --- InterfaceVoltage Species: %-s\n", m_speciesName[kspec].c_str());
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break;
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default:
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plogf(" --- Unknown type - ERROR %d\n", m_speciesStatus[kspec]);
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plogendl();
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exit(EXIT_FAILURE);
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}
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}
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}
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#endif
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if (kspec >= m_numComponents) {
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if (m_speciesStatus[kspec] != VCS_SPECIES_MAJOR) {
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++m_numRxnMinorZeroed;
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}
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}
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}
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#ifdef DEBUG_MODE
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if (m_debug_print_lvl >= 2) {
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plogf(" ---");
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plogendl();
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}
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#endif
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allMinorZeroedSpecies = (m_numRxnMinorZeroed >= m_numRxnRdc);
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return allMinorZeroedSpecies;
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}
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/*****************************************************************************/
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// Switch rows and columns of a sqare matrix
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