diff --git a/Cantera/src/equil/vcs_solve_TP.cpp b/Cantera/src/equil/vcs_solve_TP.cpp index 673a94b4d..ae6a4a8c5 100644 --- a/Cantera/src/equil/vcs_solve_TP.cpp +++ b/Cantera/src/equil/vcs_solve_TP.cpp @@ -4125,7 +4125,6 @@ namespace VCSnonideal { double *actCoeff_ptr; double *tlogMoles; vcs_VolPhase *Vphase; - VCS_SPECIES_THERMO *st_ptr; double *feSpecies; double * molNum; @@ -4244,18 +4243,23 @@ namespace VCSnonideal { #ifdef DEBUG_MODE if (molNum[kspec] != m_phasePhi[iphase]) { plogf("We have an inconsistency!\n"); - exit(-1); + std::exit(-1); } if (m_chargeSpecies[kspec] != -1.0) { plogf("We have an unexpected situation!\n"); - exit(-1); + std::exit(-1); } #endif - feSpecies[kspec] = - m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; + feSpecies[kspec] = m_SSfeSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; } else { if (m_SSPhase[kspec]) { - feSpecies[kspec] = m_SSfeSpecies[kspec] + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; + feSpecies[kspec] = m_SSfeSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; + } else if ((m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDMS) || + (m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDPHASE) ){ + feSpecies[kspec] = m_SSfeSpecies[kspec] - m_lnMnaughtSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; } else { if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) { iph = m_phaseID[kspec]; @@ -4300,7 +4304,12 @@ namespace VCSnonideal { + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; } else { if (m_SSPhase[kspec]) { - feSpecies[kspec] = m_SSfeSpecies[kspec]+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; + feSpecies[kspec] = m_SSfeSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; + } else if ((m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDMS) || + (m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDPHASE) ){ + feSpecies[kspec] = m_SSfeSpecies[kspec] - m_lnMnaughtSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; } else { if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) { iph = m_phaseID[kspec]; @@ -4342,12 +4351,16 @@ namespace VCSnonideal { std::exit(-1); } #endif - feSpecies[kspec] = - m_SSfeSpecies[kspec] + - m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; ; + feSpecies[kspec] = m_SSfeSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; ; } else { if (m_SSPhase[kspec]) { - feSpecies[kspec] = m_SSfeSpecies[kspec]+ m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; + feSpecies[kspec] = m_SSfeSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; + } else if ((m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDMS) || + (m_speciesStatus[kspec] == VCS_SPECIES_ZEROEDPHASE) ){ + feSpecies[kspec] = m_SSfeSpecies[kspec] - m_lnMnaughtSpecies[kspec] + + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; } else { if (molNum[kspec] <= VCS_DELETE_MINORSPECIES_CUTOFF) { iph = m_phaseID[kspec]; @@ -4361,7 +4374,6 @@ namespace VCSnonideal { + m_chargeSpecies[kspec] * m_Faraday_dim * m_phasePhi[iphase]; } } else { - st_ptr = m_speciesThermoList[kspec]; feSpecies[kspec] = m_SSfeSpecies[kspec] + log(actCoeff_ptr[kspec] * molNum[kspec]) - tlogMoles[m_phaseID[kspec]] - m_lnMnaughtSpecies[kspec]