Took out change of user NASA polynomials.
This violates basic paradigm of what the user inputs the user gets. If this is necessary, this needs to be a cpp utility program that is run before the main simulation.
This commit is contained in:
Harry Moffat
parent
f8850963a0
commit
7e88d49734
6 changed files with 51 additions and 27 deletions
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@ -135,7 +135,7 @@ public:
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NonlinearSolver(const NonlinearSolver& right);
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//! Destructor
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~NonlinearSolver();
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virtual ~NonlinearSolver();
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//! Assignment operator
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NonlinearSolver& operator=(const NonlinearSolver& right);
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@ -32,6 +32,9 @@ class WaterProps;
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class PDSS_HKFT : public PDSS
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{
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public:
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//! @name Constructors
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//! @{
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@ -443,6 +446,13 @@ private:
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//! Charge of the ion
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doublereal m_charge_j;
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//! Static variable determining error exiting
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/*!
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* If true, then will error exit if there is an inconsistency in DG0, DH0, and DS0.
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* If not, then will rewrite DH0 to be consistent with the other two.
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*/
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static int s_InputInconsistencyErrorExit;
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};
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}
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@ -156,7 +156,7 @@ class SpeciesThermo
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public:
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//! Constructor
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SpeciesThermo() : m_allow_discontinuities(false) {}
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SpeciesThermo() {}
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//! Destructor
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virtual ~SpeciesThermo() {}
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@ -333,7 +333,6 @@ public:
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virtual void modifyOneHf298(const int k, const doublereal Hf298New) = 0;
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#endif
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bool m_allow_discontinuities;
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};
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//@}
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}
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@ -82,14 +82,8 @@ void NasaThermo::install(const std::string& name, size_t index, int type,
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vector_fp chigh(c+8, c+15);
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vector_fp clow(c+1, c+8);
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if (!m_allow_discontinuities) {
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doublereal maxError = checkContinuity(name, tmid, &clow[0], &chigh[0]);
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if (maxError > 1e-6) {
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fixDiscontinuities(tlow, tmid, thigh, &clow[0], &chigh[0]);
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AssertThrowMsg(checkContinuity(name, tmid, &clow[0], &chigh[0]) < 1e-12,
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"NasaThermo::install", "Polynomials still not continuous");
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}
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}
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checkContinuity(name, tmid, &clow[0], &chigh[0]);
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m_high[igrp-1].push_back(NasaPoly1(index, tmid, thigh,
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ref_pressure, &chigh[0]));
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@ -22,8 +22,18 @@
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using namespace std;
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using namespace ctml;
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namespace Cantera
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{
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//==================================================================================================================================
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/*
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* Set the default to error exit if there is an input file inconsistency
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*/
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int PDSS_HKFT::s_InputInconsistencyErrorExit = 1;
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//==================================================================================================================================
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PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex) :
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PDSS(tp, spindex),
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m_waterSS(0),
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@ -51,8 +61,9 @@ PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex) :
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m_pres = OneAtm;
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m_pdssType = cPDSS_MOLAL_HKFT;
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m_presR_bar = OneAtm * 1.0E-5;
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m_presR_bar = 1.0;
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}
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//==========================================================================================================================
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PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex,
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const std::string& inputFile, const std::string& id) :
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PDSS(tp, spindex),
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@ -74,13 +85,14 @@ PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex,
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m_omega_pr_tr(0.0),
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m_Y_pr_tr(0.0),
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m_Z_pr_tr(0.0),
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m_presR_bar(0.0),
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m_presR_bar(1.0),
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m_domega_jdT_prtr(0.0),
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m_charge_j(0.0)
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{
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m_pres = OneAtm;
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m_pdssType = cPDSS_MOLAL_HKFT;
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m_presR_bar = OneAtm * 1.0E-5;
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m_presR_bar = 1.0;
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constructPDSSFile(tp, spindex, inputFile, id);
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}
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@ -112,6 +124,7 @@ PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex, const XML_Node& spec
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m_pres = OneAtm;
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m_pdssType = cPDSS_MOLAL_HKFT;
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m_presR_bar = OneAtm * 1.0E-5;
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m_presR_bar = 1.0;
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// We have to read the info from here
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constructPDSSXML(tp, spindex, speciesNode, phaseRoot, spInstalled);
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}
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@ -513,7 +526,7 @@ doublereal PDSS_HKFT::critDensity() const
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throw CanteraError("PDSS_HKFT::critDensity()", "unimplemented");
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return 0.0;
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}
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//=====================================================================================================================
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void PDSS_HKFT::initThermo()
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{
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PDSS::initThermo();
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@ -537,12 +550,13 @@ void PDSS_HKFT::initThermo()
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m_waterProps = new WaterProps(m_waterSS);
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m_presR_bar = OneAtm / 1.0E5;
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m_presR_bar = 1.0;
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m_charge_j = m_tp->charge(m_spindex);
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convertDGFormation();
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//! Ok, we have mu. Let's check it against the input value
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// of DH_F to see that we have some internal consistency
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doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
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doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
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@ -550,10 +564,21 @@ void PDSS_HKFT::initThermo()
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// If the discrepancy is greater than 100 cal gmol-1, print
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// an error and exit.
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if (fabs(Hcalc -DHjmol) > 100.* 1.0E3 * 4.184) {
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throw CanteraError(" PDSS_HKFT::initThermo()",
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"DHjmol is not consistent with G and S: " +
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fp2str(Hcalc/(4.184E3)) + " vs "
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+ fp2str(m_deltaH_formation_tr_pr) + "cal gmol-1");
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std::string sname = m_tp->speciesName(m_spindex);
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if (s_InputInconsistencyErrorExit) {
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throw CanteraError(" PDSS_HKFT::initThermo() for " + sname,
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"DHjmol is not consistent with G and S: " +
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fp2str(Hcalc/(4.184E3)) + " vs "
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+ fp2str(m_deltaH_formation_tr_pr) + "cal gmol-1");
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} else {
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writelog(" PDSS_HKFT::initThermo() WARNING: "
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"DHjmol for " + sname + " is not consistent with G and S: calculated " +
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fp2str(Hcalc/(4.184E3)) + " vs input "
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+ fp2str(m_deltaH_formation_tr_pr) + "cal gmol-1");
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writelog(" : continuing with consistent DHjmol = " + fp2str(Hcalc/(4.184E3)));
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m_deltaH_formation_tr_pr = Hcalc / (1.0E3 * 4.184);
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}
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}
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doublereal nu = 166027;
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@ -578,7 +603,7 @@ void PDSS_HKFT::initThermo()
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+ nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
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}
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}
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//=================================================================================================================
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void PDSS_HKFT::initThermoXML(const XML_Node& phaseNode, const std::string& id)
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{
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PDSS::initThermoXML(phaseNode, id);
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@ -592,7 +617,7 @@ void PDSS_HKFT::initAllPtrs(VPStandardStateTP* vptp_ptr, VPSSMgr* vpssmgr_ptr,
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delete m_waterProps;
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m_waterProps = new WaterProps(m_waterSS);
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}
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//===================================================================================================================
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void PDSS_HKFT::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
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const XML_Node& speciesNode,
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const XML_Node& phaseNode, bool spInstalled)
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@ -853,7 +878,7 @@ doublereal PDSS_HKFT::deltaH() const
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return deltaH_calgmol * 1.0E3 * 4.184;
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}
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#endif
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//================================================================================================================
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doublereal PDSS_HKFT::deltaG() const
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{
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doublereal pbar = m_pres * 1.0E-5;
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@ -1183,5 +1208,5 @@ void PDSS_HKFT::reportParams(size_t& kindex, int& type,
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c[9] = m_c2;
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c[10] = m_omega_pr_tr;
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}
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//============================================================================================================
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}
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@ -561,10 +561,6 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
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// used, and selects a class that can handle the
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// parameterizations found.
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spth = newSpeciesThermoMgr(spDataNodeList);
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if (eos["allow_discontinuities"] == "true") {
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std::cout << "ALLOWING DISCONTINUOUS THERMO!" << std::endl;
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spth->m_allow_discontinuities = true;
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}
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// install it in the phase object
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th->setSpeciesThermo(spth);
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