throw error for non NASA 7-coefficient thermo data in cti file

ct2foam.C

@@ -33,6 +33,7 @@ Description
 
 #include <cantera/transport.h>
 #include <cantera/IdealGasMix.h>
+#include <cantera/thermo/speciesThermoTypes.h>
 
 #include <fstream>
 
@@ -58,7 +59,7 @@ std::string stringNASACoefs (doublereal *coef)
 
 void calculateSutherland (Cantera::IdealGasMix *gas_, doublereal As[], doublereal C[])
 {
-    Cantera::Transport *tr_ = Cantera::newTransportMgr("Mix", gas_);
+    std::shared_ptr<Cantera::Transport> tr_ ( Cantera::newTransportMgr("Mix", gas_) );
 
     doublereal mu0[gas_->nSpecies()];
     doublereal muRatio[gas_->nSpecies()];
@@ -116,11 +117,63 @@ void calculateSutherland (Cantera::IdealGasMix *gas_, doublereal As[], doublerea
         As[j] = mu0[j] * (T0 + C[j]) / pow(T0, 3./2.);
     }
 
-    delete tr_;
-
     return ;
 }
 
+
+std::string ofReactionString (const std::shared_ptr<Cantera::Reaction> r)
+{
+
+    std::ostringstream reaction;
+
+
+    for (auto iter = r->reactants.begin(); iter != r->reactants.end(); ++iter)
+    {
+        if (iter != r->reactants.begin())
+        {
+            reaction << " + ";
+        }
+        if (iter->second != 1.0)
+        {
+            reaction << iter->second;
+        }
+        reaction << iter->first;
+        if (iter->second != r->orders[iter->first] && r->orders[iter->first] != 0.0 )
+        {
+            reaction << "^" << r->orders[iter->first];
+        }
+    }
+
+    reaction << " = ";
+
+    for (Cantera::Composition::iterator iter = r->products.begin(); iter != r->products.end(); ++iter)
+    {
+        if (iter != r->products.begin())
+        {
+            reaction << " + ";
+        }
+        if (iter->second != 1.0)
+        {
+            reaction << iter->second;
+        }
+        reaction << iter->first;
+        if (iter->second != r->orders[iter->first] && r->orders[iter->first] != 0.0)
+        {
+            reaction << "^" << r->orders[iter->first];
+        }
+    }
+
+    return reaction.str();
+}
+
+
+bool is_file_exist(const std::string &fileName)
+{
+    std::ifstream infile(fileName);
+    return infile.good();
+}
+
+
 int main(int argc, char *argv[])
 {
 
@@ -134,9 +187,9 @@ int main(int argc, char *argv[])
     std::ofstream fthermo;
     std::ofstream frxn;
 
-
     options.add_options()
         ("name", "Name of ideal gas mix in CTI file", cxxopts::value(sgas))
+        ("w,overwrite", "Overwrite exsisting files")
         ("h,help", "print help message")
         ;
 
@@ -173,9 +226,26 @@ int main(int argc, char *argv[])
 
     Cantera::IdealGasMix gas_(scti, sgas);
 
-    fthermo.open(sthermo);
+    bool overwrite = result["overwrite"].as<bool>();
+
+    if (is_file_exist(sthermo) && (!overwrite))
+    {
+        throw std::system_error(EEXIST, std::system_category(), sthermo);
+    }
+    else
+    {
+        fthermo.open(sthermo);
+    }
+
+    if (is_file_exist(srxn) && (!overwrite))
+    {
+        throw std::system_error(EEXIST, std::system_category(), srxn);
+    }
+    else
+    {
+        frxn.open(srxn);
+    }
 
-    frxn.open(srxn);
 
     // Thermo Part =============================================================
 
@@ -185,17 +255,6 @@ int main(int argc, char *argv[])
 
     calculateSutherland (&gas_, As, C);
 
-    for (size_t n = 0; n < gas_.nSpecies(); n++)
-    {
-        std::cout << As[n] << std::endl;
-    }
-
-    std::cout << std::endl;
-
-    for (size_t n = 0; n < gas_.nSpecies(); n++)
-    {
-        std::cout << C[n] << std::endl;
-    }
 
     // these constants define the location of coefficient "a6" in the
     // cofficient array c. The c array contains Tmid in the first
@@ -208,7 +267,14 @@ int main(int argc, char *argv[])
         doublereal minTemp, maxTemp, refPressure;
 
         // get the NASA coefficients in array c
-        gas_.speciesThermo().reportParams(n, type, c, minTemp, maxTemp, refPressure);
+        switch(gas_.speciesThermo().reportType(n))
+        {
+            case NASA2:
+                gas_.speciesThermo().reportParams(n, type, c, minTemp, maxTemp, refPressure);
+                break;
+            default:
+                throw std::domain_error(gas_.speciesName(n) + " has a non-NASA2-type thermodynamics interpolator");
+        }
 
         fthermo<<(
                 fmt::format(
@@ -270,14 +336,11 @@ int main(int argc, char *argv[])
         {
             case Cantera::ELEMENTARY_RXN:
 
-                frxn<<( fmt::format( rxnTypeFormat, irn + rate + rxn));
-
-                frxn<<( fmt::format( rxnEqnFormat,
-                            r->Reaction::reactantString() + " = " + r->Reaction::productString()));
-
                 frxn<<(
                         fmt::format(
-                            arrheniusFormat,
+                            rxnTypeFormat + rxnEqnFormat + arrheniusFormat,
+                            irn + rate + rxn,
+                            ofReactionString(r),
                             std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.preExponentialFactor(),
                             std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.temperatureExponent(),
                             std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.activationEnergy_R()
@@ -289,14 +352,11 @@ int main(int argc, char *argv[])
 
                 rate = "thirdBody" + rate;
 
-                frxn<<( fmt::format( rxnTypeFormat, irn + rate + rxn));
-
-                frxn<<( fmt::format( rxnEqnFormat,
-                            r->Reaction::reactantString() + " = " + r->Reaction::productString()));
-
                 frxn<<(
                         fmt::format(
-                            arrheniusFormat,
+                            rxnTypeFormat + rxnEqnFormat + arrheniusFormat,
+                            irn + rate + rxn,
+                            ofReactionString(r),
                             std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.preExponentialFactor(),
                             std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.temperatureExponent(),
                             std::dynamic_pointer_cast<Cantera::ElementaryReaction>(r)->rate.activationEnergy_R()
@@ -347,14 +407,11 @@ int main(int argc, char *argv[])
                         break;
                 }
 
-                frxn<<( fmt::format( rxnTypeFormat, irn + rate + rxn));
-
-                frxn<<( fmt::format( rxnEqnFormat,
-                            r->Reaction::reactantString() + " = " + r->Reaction::productString()));
-
                 frxn<<(
                         fmt::format(
-                            falloffFormat,
+                            rxnTypeFormat + rxnEqnFormat + falloffFormat,
+                            irn + rate + rxn,
+                            ofReactionString(r),
                             std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.preExponentialFactor(),
                             std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.temperatureExponent(),
                             std::dynamic_pointer_cast<Cantera::FalloffReaction>(r)->low_rate.activationEnergy_R(),

ofFormats.h

@@ -28,6 +28,12 @@ std::string thermoFormat = std::string() +
 "}}\n"
 ;
 
+std::string rxnTypeFormat =
+"        type            {};\n";
+
+std::string rxnEqnFormat =
+"        reaction        \"{}\";\n";
+
 std::string arrheniusFormat = std::string() +
 "        A               {};\n" +
 "        beta            {};\n" +
@@ -80,8 +86,4 @@ std::string sriFormat = std::string() +
 ;
 
 
-std::string rxnTypeFormat = "        type            {};\n";
-
-std::string rxnEqnFormat = "        reaction        \"{}\";\n";
-
 #endif