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.

include/cantera/numerics/NonlinearSolver.h

@@ -135,7 +135,7 @@ public:
     NonlinearSolver(const NonlinearSolver& right);
 
     //! Destructor
-    ~NonlinearSolver();
+    virtual ~NonlinearSolver();
 
     //! Assignment operator
     NonlinearSolver& operator=(const NonlinearSolver& right);

include/cantera/thermo/PDSS_HKFT.h

@@ -32,6 +32,9 @@ class WaterProps;
 class PDSS_HKFT : public PDSS
 {
 public:
+
+    
+
     //! @name  Constructors
     //! @{
 
@@ -443,6 +446,13 @@ private:
 
     //! Charge of the ion
     doublereal m_charge_j;
+
+    //!  Static variable determining error exiting 
+    /*!
+     *   If true, then will error exit if there is an inconsistency in DG0, DH0, and DS0.
+     *   If not, then will rewrite DH0 to be consistent with the other two.
+     */
+    static int s_InputInconsistencyErrorExit;
 };
 
 }

include/cantera/thermo/SpeciesThermo.h

@@ -156,7 +156,7 @@ class SpeciesThermo
 public:
 
     //! Constructor
-    SpeciesThermo() : m_allow_discontinuities(false) {}
+    SpeciesThermo() {}
 
     //! Destructor
     virtual ~SpeciesThermo() {}
@@ -333,7 +333,6 @@ public:
     virtual void modifyOneHf298(const int k, const doublereal Hf298New) = 0;
 #endif
 
-    bool m_allow_discontinuities;
 };
 //@}
 }

src/thermo/NasaThermo.cpp

@@ -82,14 +82,8 @@ void NasaThermo::install(const std::string& name, size_t index, int type,
     vector_fp chigh(c+8, c+15);
     vector_fp clow(c+1, c+8);
 
-    if (!m_allow_discontinuities) {
+   checkContinuity(name, tmid, &clow[0], &chigh[0]);
-        doublereal maxError = checkContinuity(name, tmid, &clow[0], &chigh[0]);
+
-        if (maxError > 1e-6) {
-            fixDiscontinuities(tlow, tmid, thigh, &clow[0], &chigh[0]);
-            AssertThrowMsg(checkContinuity(name, tmid, &clow[0], &chigh[0]) < 1e-12,
-                   "NasaThermo::install", "Polynomials still not continuous");
-        }
-    }
 
     m_high[igrp-1].push_back(NasaPoly1(index, tmid, thigh,
                                        ref_pressure, &chigh[0]));

src/thermo/PDSS_HKFT.cpp

@@ -22,8 +22,18 @@
 using namespace std;
 using namespace ctml;
 
+
+
+
 namespace Cantera
 {
+//==================================================================================================================================
+/*
+ *  Set the default to error exit if there is an input file inconsistency
+ */ 
+int PDSS_HKFT::s_InputInconsistencyErrorExit = 1;
+
+//==================================================================================================================================
 PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex) :
     PDSS(tp, spindex),
     m_waterSS(0),
@@ -51,8 +61,9 @@ PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex) :
     m_pres = OneAtm;
     m_pdssType = cPDSS_MOLAL_HKFT;
     m_presR_bar = OneAtm * 1.0E-5;
+    m_presR_bar = 1.0;
 }
-
+//==========================================================================================================================
 PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex,
                      const std::string& inputFile, const std::string& id) :
     PDSS(tp, spindex),
@@ -74,13 +85,14 @@ PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex,
     m_omega_pr_tr(0.0),
     m_Y_pr_tr(0.0),
     m_Z_pr_tr(0.0),
-    m_presR_bar(0.0),
+    m_presR_bar(1.0),
     m_domega_jdT_prtr(0.0),
     m_charge_j(0.0)
 {
     m_pres = OneAtm;
     m_pdssType = cPDSS_MOLAL_HKFT;
     m_presR_bar = OneAtm * 1.0E-5;
+    m_presR_bar = 1.0;
     constructPDSSFile(tp, spindex, inputFile, id);
 }
 
@@ -112,6 +124,7 @@ PDSS_HKFT::PDSS_HKFT(VPStandardStateTP* tp, size_t spindex, const XML_Node& spec
     m_pres = OneAtm;
     m_pdssType = cPDSS_MOLAL_HKFT;
     m_presR_bar = OneAtm * 1.0E-5;
+    m_presR_bar = 1.0;
     // We have to read the info from here
     constructPDSSXML(tp, spindex, speciesNode, phaseRoot, spInstalled);
 }
@@ -513,7 +526,7 @@ doublereal PDSS_HKFT::critDensity() const
     throw CanteraError("PDSS_HKFT::critDensity()", "unimplemented");
     return 0.0;
 }
-
+//=====================================================================================================================
 void PDSS_HKFT::initThermo()
 {
     PDSS::initThermo();
@@ -537,12 +550,13 @@ void PDSS_HKFT::initThermo()
     m_waterProps = new WaterProps(m_waterSS);
 
     m_presR_bar = OneAtm / 1.0E5;
+    m_presR_bar = 1.0;
     m_charge_j = m_tp->charge(m_spindex);
     convertDGFormation();
 
     //! Ok, we have mu. Let's check it against the input value
     // of DH_F to see that we have some internal consistency
-
+ 
     doublereal Hcalc = m_Mu0_tr_pr + 298.15 * (m_Entrop_tr_pr * 1.0E3 * 4.184);
 
     doublereal DHjmol = m_deltaH_formation_tr_pr * 1.0E3 * 4.184;
@@ -550,10 +564,21 @@ void PDSS_HKFT::initThermo()
     // If the discrepancy is greater than 100 cal gmol-1, print
     // an error and exit.
     if (fabs(Hcalc -DHjmol) > 100.* 1.0E3 * 4.184) {
-        throw CanteraError(" PDSS_HKFT::initThermo()",
+	std::string sname = m_tp->speciesName(m_spindex);
-                           "DHjmol is not consistent with G and S: " +
+	if (s_InputInconsistencyErrorExit) {
-                           fp2str(Hcalc/(4.184E3)) + " vs "
+
-                           + fp2str(m_deltaH_formation_tr_pr) + "cal gmol-1");
+	    throw CanteraError(" PDSS_HKFT::initThermo() for " + sname,
+			       "DHjmol is not consistent with G and S: " +
+			       fp2str(Hcalc/(4.184E3)) + " vs "
+			       + fp2str(m_deltaH_formation_tr_pr) + "cal gmol-1");
+	} else {
+	    writelog(" PDSS_HKFT::initThermo() WARNING: "
+		     "DHjmol for " + sname + " is not consistent with G and S: calculated " +
+		     fp2str(Hcalc/(4.184E3)) + " vs input "
+			+ fp2str(m_deltaH_formation_tr_pr) + "cal gmol-1");
+	    writelog("                                : continuing with consistent DHjmol = " + fp2str(Hcalc/(4.184E3)));
+	    m_deltaH_formation_tr_pr = Hcalc / (1.0E3 * 4.184);
+	}
     }
     doublereal nu = 166027;
 
@@ -578,7 +603,7 @@ void PDSS_HKFT::initThermo()
                              + nu * m_charge_j / (3.082 + gval) / (3.082 + gval) * dgvaldT;
     }
 }
-
+//=================================================================================================================
 void PDSS_HKFT::initThermoXML(const XML_Node& phaseNode, const std::string& id)
 {
     PDSS::initThermoXML(phaseNode, id);
@@ -592,7 +617,7 @@ void PDSS_HKFT::initAllPtrs(VPStandardStateTP* vptp_ptr, VPSSMgr* vpssmgr_ptr,
     delete m_waterProps;
     m_waterProps = new WaterProps(m_waterSS);
 }
-
+//===================================================================================================================
 void PDSS_HKFT::constructPDSSXML(VPStandardStateTP* tp, size_t spindex,
                                  const XML_Node& speciesNode,
                                  const XML_Node& phaseNode, bool spInstalled)
@@ -853,7 +878,7 @@ doublereal PDSS_HKFT::deltaH() const
     return deltaH_calgmol * 1.0E3 * 4.184;
 }
 #endif
-
+//================================================================================================================
 doublereal PDSS_HKFT::deltaG() const
 {
     doublereal pbar = m_pres * 1.0E-5;
@@ -1183,5 +1208,5 @@ void PDSS_HKFT::reportParams(size_t& kindex, int& type,
     c[9] =  m_c2;
     c[10] = m_omega_pr_tr;
 }
-
+//============================================================================================================
 }

src/thermo/ThermoFactory.cpp

@@ -561,10 +561,6 @@ bool importPhase(XML_Node& phase, ThermoPhase* th,
         // used, and selects a class that can handle the
         // parameterizations found.
         spth = newSpeciesThermoMgr(spDataNodeList);
-        if (eos["allow_discontinuities"] == "true") {
-            std::cout << "ALLOWING DISCONTINUOUS THERMO!" << std::endl;
-            spth->m_allow_discontinuities = true;
-        }
 
         // install it in the phase object
         th->setSpeciesThermo(spth);