diff --git a/include/cantera/equil/vcs_prob.h b/include/cantera/equil/vcs_prob.h index a5af778c1..42bfb9fad 100644 --- a/include/cantera/equil/vcs_prob.h +++ b/include/cantera/equil/vcs_prob.h @@ -257,8 +257,6 @@ public: */ size_t addOnePhaseSpecies(vcs_VolPhase* volPhase, size_t k, size_t kT); - void reportCSV(const std::string& reportFile); - //! Set the debug level /*! * @param vcs_debug_print_lvl input debug level diff --git a/src/equil/vcs_prob.cpp b/src/equil/vcs_prob.cpp index 9de361a4d..3a04803f8 100644 --- a/src/equil/vcs_prob.cpp +++ b/src/equil/vcs_prob.cpp @@ -289,132 +289,6 @@ size_t VCS_PROB::addOnePhaseSpecies(vcs_VolPhase* volPhase, size_t k, size_t kT) return kT; } -void VCS_PROB::reportCSV(const std::string& reportFile) -{ - FILE* FP = fopen(reportFile.c_str(), "w"); - if (!FP) { - throw CanteraError("VCS_PROB::reportCSV", "Failure to open file"); - } - - vector_fp volPM(nspecies, 0.0); - vector_fp activity(nspecies, 0.0); - vector_fp ac(nspecies, 0.0); - vector_fp mu(nspecies, 0.0); - vector_fp mu0(nspecies, 0.0); - vector_fp molalities(nspecies, 0.0); - double vol = 0.0; - size_t iK = 0; - for (size_t iphase = 0; iphase < NPhase; iphase++) { - size_t istart = iK; - vcs_VolPhase* volP = VPhaseList[iphase]; - size_t nSpeciesPhase = volP->nSpecies(); - volPM.resize(nSpeciesPhase, 0.0); - volP->sendToVCS_VolPM(&volPM[0]); - - double TMolesPhase = volP->totalMoles(); - double VolPhaseVolumes = 0.0; - for (size_t k = 0; k < nSpeciesPhase; k++) { - iK++; - VolPhaseVolumes += volPM[istart + k] * mf[istart + k]; - } - VolPhaseVolumes *= TMolesPhase; - vol += VolPhaseVolumes; - } - - fprintf(FP,"--------------------- VCS_MULTIPHASE_EQUIL FINAL REPORT" - " -----------------------------\n"); - fprintf(FP,"Temperature = %11.5g kelvin\n", T); - fprintf(FP,"Pressure = %11.5g Pascal\n", PresPA); - fprintf(FP,"Total Volume = %11.5g m**3\n", vol); - fprintf(FP,"Number Basis optimizations = %d\n", m_NumBasisOptimizations); - fprintf(FP,"Number VCS iterations = %d\n", m_Iterations); - - iK = 0; - for (size_t iphase = 0; iphase < NPhase; iphase++) { - size_t istart = iK; - - vcs_VolPhase* volP = VPhaseList[iphase]; - const ThermoPhase* tp = volP->ptrThermoPhase(); - string phaseName = volP->PhaseName; - size_t nSpeciesPhase = volP->nSpecies(); - volP->sendToVCS_VolPM(&volPM[0]); - double TMolesPhase = volP->totalMoles(); - activity.resize(nSpeciesPhase, 0.0); - ac.resize(nSpeciesPhase, 0.0); - mu0.resize(nSpeciesPhase, 0.0); - mu.resize(nSpeciesPhase, 0.0); - volPM.resize(nSpeciesPhase, 0.0); - molalities.resize(nSpeciesPhase, 0.0); - int actConvention = tp->activityConvention(); - tp->getActivities(&activity[0]); - tp->getActivityCoefficients(&ac[0]); - tp->getStandardChemPotentials(&mu0[0]); - tp->getPartialMolarVolumes(&volPM[0]); - tp->getChemPotentials(&mu[0]); - double VolPhaseVolumes = 0.0; - for (size_t k = 0; k < nSpeciesPhase; k++) { - VolPhaseVolumes += volPM[k] * mf[istart + k]; - } - VolPhaseVolumes *= TMolesPhase; - vol += VolPhaseVolumes; - - if (actConvention == 1) { - const MolalityVPSSTP* mTP = static_cast(tp); - tp->getChemPotentials(&mu[0]); - mTP->getMolalities(&molalities[0]); - tp->getChemPotentials(&mu[0]); - - if (iphase == 0) { - fprintf(FP," Name, Phase, PhaseMoles, Mole_Fract, " - "Molalities, ActCoeff, Activity," - "ChemPot_SS0, ChemPot, mole_num, PMVol, Phase_Volume\n"); - - fprintf(FP," , , (kmol), , " - " , , ," - " (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)\n"); - } - for (size_t k = 0; k < nSpeciesPhase; k++) { - std::string sName = tp->speciesName(k); - fprintf(FP,"%12s, %11s, %11.3e, %11.3e, %11.3e, %11.3e, %11.3e," - "%11.3e, %11.3e, %11.3e, %11.3e, %11.3e\n", - sName.c_str(), - phaseName.c_str(), TMolesPhase, - mf[istart + k], molalities[k], ac[k], activity[k], - mu0[k]*1.0E-6, mu[k]*1.0E-6, - mf[istart + k] * TMolesPhase, - volPM[k], VolPhaseVolumes); - } - } else { - if (iphase == 0) { - fprintf(FP," Name, Phase, PhaseMoles, Mole_Fract, " - "Molalities, ActCoeff, Activity," - " ChemPotSS0, ChemPot, mole_num, PMVol, Phase_Volume\n"); - - fprintf(FP," , , (kmol), , " - " , , ," - " (J/kmol), (J/kmol), (kmol), (m**3/kmol), (m**3)\n"); - } - for (size_t k = 0; k < nSpeciesPhase; k++) { - molalities[k] = 0.0; - } - for (size_t k = 0; k < nSpeciesPhase; k++) { - std::string sName = tp->speciesName(k); - fprintf(FP,"%12s, %11s, %11.3e, %11.3e, %11.3e, %11.3e, %11.3e, " - "%11.3e, %11.3e,% 11.3e, %11.3e, %11.3e\n", - sName.c_str(), - phaseName.c_str(), TMolesPhase, - mf[istart + k], molalities[k], ac[k], - activity[k], mu0[k]*1.0E-6, mu[k]*1.0E-6, - mf[istart + k] * TMolesPhase, - volPM[k], VolPhaseVolumes); - } - } - - iK += nSpeciesPhase; - } - fclose(FP); -} - void VCS_PROB::setDebugPrintLvl(int lvl) { vcs_debug_print_lvl = lvl;