[CL] Chemical formula of a phase.

ChemistryLib/PhreeqcIOData/CreateKineticReactant.cpp

@@ -29,6 +29,11 @@ std::vector<KineticReactant> createKineticReactants(
         //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__name}
         auto name = reactant_config.getConfigParameter<std::string>("name");
 
+        auto chemical_formula =
+            //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__chemical_formula}
+            reactant_config.getConfigParameter<std::string>("chemical_formula",
+                                                            "");
+
         double const initial_amount =
             //! \ogs_file_param{prj__chemical_system__kinetic_reactants__kinetic_reactant__initial_amount}
             reactant_config.getConfigParameter<double>("initial_amount");
@@ -38,8 +43,10 @@ std::vector<KineticReactant> createKineticReactants(
             reactant_config.getConfigParameterOptional<std::vector<double>>(
                 "parameters");
 
-        kinetic_reactants.emplace_back(
-            std::move(name), initial_amount, std::move(parameters));
+        kinetic_reactants.emplace_back(std::move(name),
+                                       std::move(chemical_formula),
+                                       initial_amount,
+                                       std::move(parameters));
     }
 
     return kinetic_reactants;

ChemistryLib/PhreeqcIOData/KineticReactant.cpp

@@ -20,6 +20,11 @@ std::ofstream& operator<<(std::ofstream& out,
     {
         out << kinetic_reactant.name << "\n";
 
+        if (!kinetic_reactant.chemical_formula.empty())
+        {
+            out << "-formula " << kinetic_reactant.chemical_formula << "\n";
+        }
+
         out << "-m  " << kinetic_reactant.amount << "\n";
 
         if (!kinetic_reactant.parameters.empty())

ChemistryLib/PhreeqcIOData/KineticReactant.h

@@ -21,10 +21,12 @@ namespace ChemistryLib
 struct KineticReactant
 {
     KineticReactant(std::string name_,
+                    std::string&& chemical_formula_,
                     double amount_,
                     boost::optional<std::vector<double>>
                         parameters_)
         : name(std::move(name_)),
+          chemical_formula(std::move(chemical_formula_)),
           amount(amount_),
           parameters(parameters_ ? std::move(*parameters_)
                                  : std::vector<double>{})
@@ -36,6 +38,7 @@ struct KineticReactant
         std::vector<KineticReactant> const& kinetic_reactants);
 
     std::string const name;
+    std::string const chemical_formula;
     double amount;
     std::vector<double> const parameters;
     static const ItemType item_type = ItemType::KineticReactant;