ct2foam.C

@@ -33,7 +33,6 @@ Description
 
 #include <cantera/transport.h>
 #include <cantera/IdealGasMix.h>
-#include <cantera/thermo/speciesThermoTypes.h>
 
 #include <fstream>
 
@@ -59,7 +58,7 @@ std::string stringNASACoefs (doublereal *coef)
 
 void calculateSutherland (Cantera::IdealGasMix *gas_, doublereal As[], doublereal C[])
 {
-    std::shared_ptr<Cantera::Transport> tr_ ( Cantera::newTransportMgr("Mix", gas_) );
+    Cantera::Transport *tr_ = Cantera::newTransportMgr("Mix", gas_);
 
     doublereal mu0[gas_->nSpecies()];
     doublereal muRatio[gas_->nSpecies()];
@@ -117,63 +116,11 @@ 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[])
 {
 
@@ -187,9 +134,9 @@ 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")
         ;
 
@@ -226,26 +173,9 @@ int main(int argc, char *argv[])
 
     Cantera::IdealGasMix gas_(scti, sgas);
 
-    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);
-    }
+    fthermo.open(sthermo);
 
+    frxn.open(srxn);
 
     // Thermo Part =============================================================
 
@@ -255,6 +185,17 @@ 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
@@ -267,14 +208,7 @@ int main(int argc, char *argv[])
         doublereal minTemp, maxTemp, refPressure;
 
         // get the NASA coefficients in array c
-        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");
-        }
+        gas_.speciesThermo().reportParams(n, type, c, minTemp, maxTemp, refPressure);
 
         fthermo<<(
                 fmt::format(
@@ -336,11 +270,14 @@ 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(
-                            rxnTypeFormat + rxnEqnFormat + arrheniusFormat,
-                            irn + rate + rxn,
-                            ofReactionString(r),
+                            arrheniusFormat,
                             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()
@@ -352,11 +289,14 @@ 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(
-                            rxnTypeFormat + rxnEqnFormat + arrheniusFormat,
-                            irn + rate + rxn,
-                            ofReactionString(r),
+                            arrheniusFormat,
                             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()
@@ -407,11 +347,14 @@ 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(
-                            rxnTypeFormat + rxnEqnFormat + falloffFormat,
-                            irn + rate + rxn,
-                            ofReactionString(r),
+                            falloffFormat,
                             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

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