Rename Arrhenius reference temperature to Equilibrium

examples/v1/cam_cloud_chemistry.json

@@ -48,6 +48,7 @@
   "aerosol processes": [
     {
       "__comment": "Henry's Law Equilibrium: SO2(g) <-> SO2(aq)",
+      "__note": "HLC = HLC_ref * exp(C*(1/T - 1/T0))",
       "type": "HENRY_LAW_EQUILIBRIUM",
       "gas phase": "gas",
       "gas-phase species": "SO2",
@@ -62,6 +63,7 @@
     },
     {
       "__comment": "Henry's Law Equilibrium: H2O2(g) <-> H2O2(aq)",
+      "__note": "HLC = HLC_ref * exp(C*(1/T - 1/T0))",
       "type": "HENRY_LAW_EQUILIBRIUM",
       "gas phase": "gas",
       "gas-phase species": "H2O2",
@@ -76,6 +78,7 @@
     },
     {
       "__comment": "Henry's Law Equilibrium: O3(g) <-> O3(aq)",
+      "__note": "HLC = HLC_ref * exp(C*(1/T - 1/T0))",
       "type": "HENRY_LAW_EQUILIBRIUM",
       "gas phase": "gas",
       "gas-phase species": "O3",
@@ -106,7 +109,7 @@
         "CLOUD": { "type": "ARRHENIUS", "A": 3.184e8,  "C": 4430.0 }
       },
       "equilibrium constant": {
-        "type": "ARRHENIUS_REFERENCE_TEMPERATURE", "A": 1725.0, "C [K]": 0.0, "T0 [K]": 298.15
+        "type": "EQUILIBRIUM", "A": 1725.0, "C [K]": 0.0, "T0 [K]": 298.15
       }
     },
     {
@@ -140,7 +143,7 @@
       ],
       "algebraic species": "OHm",
       "equilibrium constant": {
-        "type": "ARRHENIUS_REFERENCE_TEMPERATURE", "A": 3.24e-18, "C [K]": 0.0, "T0 [K]": 298.15
+        "type": "EQUILIBRIUM", "A": 3.24e-18, "C [K]": 0.0, "T0 [K]": 298.15
       }
     },
     {
@@ -157,7 +160,7 @@
       ],
       "algebraic species": "HSO3m",
       "equilibrium constant": {
-        "type": "ARRHENIUS_REFERENCE_TEMPERATURE", "A": 3.06e-4, "C [K]": 2090.0, "T0 [K]": 298.15
+        "type": "EQUILIBRIUM", "A": 3.06e-4, "C [K]": 2090.0, "T0 [K]": 298.15
       }
     },
     {
@@ -174,7 +177,7 @@
         { "name": "SO3mm", "coefficient": 1 }
       ],
       "equilibrium constant": {
-        "type": "ARRHENIUS_REFERENCE_TEMPERATURE", "A": 1.08e-9, "C [K]": 1120.0, "T0 [K]": 298.15
+        "type": "EQUILIBRIUM", "A": 1.08e-9, "C [K]": 1120.0, "T0 [K]": 298.15
       }
     },
     {

include/mechanism_configuration/types/aerosol.hpp

@@ -19,18 +19,17 @@ namespace mechanism_configuration::types
   // Rate constants
   // ----------------------------------------
 
-  /// @brief Reference-temperature Arrhenius
+  /// @brief Equilibrium constant with reference-temperature Arrhenius form
   ///        f(T) = A * exp( C * (1/T0 - 1/T) )      (C = +Ea/R, positive)
-  struct ArrheniusReferenceTemperature
+  struct Equilibrium
   {
     double A;            ///< Value at the reference temperature T0 [units vary by use]
     double C = 0.0;      ///< Temperature-dependence parameter [K] (C = +Ea/R)
     double T0 = 298.15;  ///< Reference temperature [K]
   };
 
   /// @brief Henry's law constant: HLC(T) = HLC_ref * exp( C * (1/T - 1/T0) )
-  ///        Same as ArrheniusReferenceTemperature but with the
-  ///        opposite temperature trend (solubility rises as T falls)
+  ///        Same as Equilibrium but with the opposite temperature trend
   struct HenryLawConstant
   {
     double HLC_ref;      ///< Reference HLC at T0 [mol m-3 Pa-1]
@@ -39,7 +38,7 @@ namespace mechanism_configuration::types
   };
 
   /// @brief A reaction rate constant parsed from config.
-  using RateConstant = std::variant<Arrhenius, ArrheniusReferenceTemperature, std::function<double(double)>>;
+  using RateConstant = std::variant<Arrhenius, Equilibrium, std::function<double(double)>>;
 
   // ----------------------------------------
   // Representations
@@ -97,7 +96,7 @@ namespace mechanism_configuration::types
     std::map<std::string, RateConstant> forward_rate_constants;
     std::map<std::string, RateConstant> reverse_rate_constants;
     /// @brief Shared, intrinsic equilibrium constant (NOT per representation).
-    std::optional<ArrheniusReferenceTemperature> equilibrium_constant;
+    std::optional<Equilibrium> equilibrium_constant;
     std::optional<double> solvent_floor_;
   };
 
@@ -138,7 +137,7 @@ namespace mechanism_configuration::types
     std::string solvent;
     std::vector<ReactionComponent> reactants;
     std::vector<ReactionComponent> products;
-    ArrheniusReferenceTemperature equilibrium_constant;
+    Equilibrium equilibrium_constant;
     std::optional<double> solvent_floor_;
   };
 

src/detail/v1/aerosol/keys.hpp

@@ -39,7 +39,7 @@ namespace mechanism_configuration::v1::keys
   inline constexpr std::string_view equilibrium_constant = "equilibrium constant";
   inline constexpr std::string_view reference_temperature = "T0 [K]";
 
-  inline constexpr std::string_view ArrheniusReferenceTemperature_key = "ARRHENIUS_REFERENCE_TEMPERATURE";
+  inline constexpr std::string_view Equilibrium_key = "EQUILIBRIUM";
 
   inline constexpr std::string_view henry_law_constant = "Henry's law constant";
   inline constexpr std::string_view HLC_ref = "HLC_ref [mol m-3 Pa-1]";

src/detail/v1/aerosol/parsers.hpp

@@ -21,13 +21,13 @@ namespace mechanism_configuration::v1
   // ----------------------------------------
 
   types::HenryLawConstant ParseHenryLawConstant(const YAML::Node& object);
-  types::ArrheniusReferenceTemperature ParseArrheniusReferenceTemperature(const YAML::Node& object);
+  types::Equilibrium ParseEquilibrium(const YAML::Node& object);
 
   /// @brief Parses a bare Arrhenius rate-constant block (A, B, C, D, E).
   types::Arrhenius ParseArrhenius(const YAML::Node& object);
 
   /// @brief Parses one rate-constant block into the RateConstant variant, dispatching on its
-  ///        inner `type` (ARRHENIUS -> Arrhenius, ARRHENIUS_REFERENCE_TEMPERATURE -> Arrhenius reference temperature).
+  ///        inner `type` (ARRHENIUS -> Arrhenius, EQUILIBRIUM -> Equilibrium constant).
   types::RateConstant ParseRateConstant(const YAML::Node& object);
 
   /// @brief Parses a per-representation rate-constant map, e.g. { "CLOUD": { ... } }.

src/v1/aerosol/parsers.cpp

@@ -15,9 +15,9 @@ namespace mechanism_configuration::v1
   // Rate constants parser
   // ----------------------------------------
 
-  types::ArrheniusReferenceTemperature ParseArrheniusReferenceTemperature(const YAML::Node& object)
+  types::Equilibrium ParseEquilibrium(const YAML::Node& object)
   {
-    types::ArrheniusReferenceTemperature rate_constant;
+    types::Equilibrium rate_constant;
 
     rate_constant.A = object[keys::A].as<double>();
     if (object[keys::henry_law_C])
@@ -47,8 +47,8 @@ namespace mechanism_configuration::v1
 
   types::RateConstant ParseRateConstant(const YAML::Node& object)
   {
-    if (object[keys::type] && object[keys::type].as<std::string>() == keys::ArrheniusReferenceTemperature_key)
-      return ParseArrheniusReferenceTemperature(object);
+    if (object[keys::type] && object[keys::type].as<std::string>() == keys::Equilibrium_key)
+      return ParseEquilibrium(object);
 
     // ARRHENIUS is the default when no (recognized) type is given.
     return ParseArrhenius(object);
@@ -183,7 +183,7 @@ namespace mechanism_configuration::v1
     if (object[keys::reverse_rate_constants])
       reaction.reverse_rate_constants = ParseRateConstantMap(object[keys::reverse_rate_constants]);
     if (object[keys::equilibrium_constant])
-      reaction.equilibrium_constant = ParseArrheniusReferenceTemperature(object[keys::equilibrium_constant]);
+      reaction.equilibrium_constant = ParseEquilibrium(object[keys::equilibrium_constant]);
 
     return reaction;
   }
@@ -225,7 +225,7 @@ namespace mechanism_configuration::v1
     equilibrium.solvent = object[keys::solvent].as<std::string>();
     equilibrium.reactants = ParseReactionComponents(object, keys::reactants);
     equilibrium.products = ParseReactionComponents(object, keys::products);
-    equilibrium.equilibrium_constant = ParseArrheniusReferenceTemperature(object[keys::equilibrium_constant]);
+    equilibrium.equilibrium_constant = ParseEquilibrium(object[keys::equilibrium_constant]);
 
     return equilibrium;
   }

src/v1/aerosol/schema.cpp

@@ -21,7 +21,7 @@ namespace mechanism_configuration::v1
 {
   namespace
   {
-    Errors CheckArrheniusReferenceTemperatureSchema(const YAML::Node& object)
+    Errors CheckEquilibriumSchema(const YAML::Node& object)
     {
       const std::vector<std::string_view> required_keys = { keys::A, keys::henry_law_C };
       const std::vector<std::string_view> optional_keys = { keys::type, keys::reference_temperature };
@@ -37,8 +37,8 @@ namespace mechanism_configuration::v1
 
     Errors CheckRateConstantSchema(const YAML::Node& object)
     {
-      if (object[keys::type] && object[keys::type].as<std::string>() == keys::ArrheniusReferenceTemperature_key)
-        return CheckArrheniusReferenceTemperatureSchema(object);
+      if (object[keys::type] && object[keys::type].as<std::string>() == keys::Equilibrium_key)
+        return CheckEquilibriumSchema(object);
       return CheckArrheniusSchema(object);
     }
 
@@ -208,7 +208,7 @@ namespace mechanism_configuration::v1
         }
         if (object[keys::equilibrium_constant])
         {
-          auto e = CheckArrheniusReferenceTemperatureSchema(object[keys::equilibrium_constant]);
+          auto e = CheckEquilibriumSchema(object[keys::equilibrium_constant]);
           nested_errors.insert(nested_errors.end(), e.begin(), e.end());
         }
       }
@@ -247,7 +247,7 @@ namespace mechanism_configuration::v1
         }
         if (object[keys::equilibrium_constant])
         {
-          auto e = CheckArrheniusReferenceTemperatureSchema(object[keys::equilibrium_constant]);
+          auto e = CheckEquilibriumSchema(object[keys::equilibrium_constant]);
           nested_errors.insert(nested_errors.end(), e.begin(), e.end());
         }
       }

test/unit/test_validate.cpp

@@ -246,7 +246,7 @@ TEST(ValidateAerosol, AcceptsValidProcessesAndConstraints)
   reaction.solvent = "H2O";
   reaction.reactants = { component("A") };
   reaction.products = { component("A") };
-  reaction.rate_constants = { { "cloud", types::ArrheniusReferenceTemperature{} } };  // keyed by a declared representation
+  reaction.rate_constants = { { "cloud", types::Equilibrium{} } };  // keyed by a declared representation
   m.aerosol->processes.push_back(reaction);
 
   m.aerosol->constraints = { ValidEquilibrium() };
@@ -287,7 +287,7 @@ TEST(ValidateAerosol, DetectsRateConstantKeyedByUnknownRepresentation)
   reaction.solvent = "H2O";
   reaction.reactants = { component("A") };
   reaction.products = { component("A") };
-  reaction.rate_constants = { { "not_a_representation", types::ArrheniusReferenceTemperature{} } };
+  reaction.rate_constants = { { "not_a_representation", types::Equilibrium{} } };
   m.aerosol->processes = { reaction };
 
   EXPECT_TRUE(HasCode(ValidateAerosolModel(m), ErrorCode::UnknownAerosolRepresentation));