Add ability to load from REFPROP FLD and HMX.BNC files

.gitmodules

@@ -16,3 +16,6 @@
 [submodule "externals/json-schema-validator"]
 	path = externals/json-schema-validator
 	url = https://github.com/pboettch/json-schema-validator
+[submodule "externals/REFPROP-interop"]
+	path = externals/REFPROP-interop
+	url = https://github.com/ianhbell/REFPROP-interop

CMakeLists.txt

@@ -80,6 +80,7 @@ target_include_directories(teqpinterface INTERFACE "${CMAKE_CURRENT_SOURCE_DIR}/
 target_include_directories(teqpinterface INTERFACE "${CMAKE_CURRENT_SOURCE_DIR}/externals/Eigen")
 target_include_directories(teqpinterface INTERFACE "${CMAKE_CURRENT_SOURCE_DIR}/externals/nlohmann_json")
 target_include_directories(teqpinterface INTERFACE "${CMAKE_CURRENT_SOURCE_DIR}/boost_teqp")
+target_include_directories(teqpinterface INTERFACE "${CMAKE_CURRENT_SOURCE_DIR}/externals/REFPROP-interop/include")
 
 if (NOT TEQP_NO_TESTS)
   add_subdirectory("${CMAKE_CURRENT_SOURCE_DIR}/externals/Catch2")

include/teqp/models/multifluid.hpp

@@ -14,6 +14,8 @@
 #include "teqp/json_tools.hpp"
 #include "teqp/exceptions.hpp"
 
+#include "RPinterop/interop.hpp"
+
 #if defined(TEQP_MULTICOMPLEX_ENABLED)
 #include "MultiComplex/MultiComplex.hpp"
 #endif 
@@ -747,17 +749,25 @@ inline auto collect_component_json(const std::vector<std::string>& components, c
 
 inline auto collect_identifiers(const std::vector<nlohmann::json>& pureJSON)
 {
-    std::vector<std::string> CAS, Name, REFPROP;
+    std::vector<std::string> CAS, Name, REFPROP, hash;
     for (auto j : pureJSON) {
-        Name.push_back(j.at("INFO").at("NAME"));
-        CAS.push_back(j.at("INFO").at("CAS"));
-        REFPROP.push_back(j.at("INFO").at("REFPROP_NAME"));
+        auto INFO = j.at("INFO");
+        Name.push_back(INFO.at("NAME"));
+        CAS.push_back(INFO.at("CAS"));
+        REFPROP.push_back(INFO.at("REFPROP_NAME"));
+        if (INFO.contains("HASH")){
+            hash.push_back(INFO.at("HASH"));
+        }
     }
-    return std::map<std::string, std::vector<std::string>>{
+    std::map<std::string, std::vector<std::string>> result{
         {"CAS", CAS},
         {"Name", Name},
         {"REFPROP", REFPROP}
     };
+    if (hash.size() > 0){
+        result["hash"] = hash;
+    }
+    return result;
 }
 
 /// Iterate over the possible options for identifiers to determine which one will satisfy all the binary pairs
@@ -983,19 +993,32 @@ inline auto build_multifluid_model(const std::vector<std::string>& components, c
 */
 inline auto multifluidfactory(const nlohmann::json& spec) {
 
-    std::string root = (spec.contains("root")) ? spec.at("root") : "";
-
-    auto components = spec.at("components");
+    nlohmann::json flags = (spec.contains("flags")) ? spec.at("flags") : nlohmann::json();
 
-    nlohmann::json BIPcollection = nlohmann::json::array();
-    nlohmann::json depcollection = nlohmann::json::array();
-    if (components.size() > 1){
-        BIPcollection = multilevel_JSON_load(spec.at("BIP"), root + "/dev/mixtures/mixture_binary_pairs.json");
-        depcollection = multilevel_JSON_load(spec.at("departure"), root + "/dev/mixtures/mixture_departure_functions.json");
+    // We are in the interop logical branch in which we will be invoking the REFPROP-interop code
+    if (spec.contains("HMX.BNC")){
+        std::vector<nlohmann::json> componentJSON;
+        for (auto comp : spec.at("components")){
+            componentJSON.push_back(RPinterop::FLDfile(comp).make_json(""));
+        }
+        auto [BIPcollection, depcollection] = RPinterop::HMXBNCfile(spec.at("HMX.BNC")).make_jsons();
+        return _build_multifluid_model(componentJSON, BIPcollection, depcollection, flags);
+    }
+    else{
+
+        std::string root = (spec.contains("root")) ? spec.at("root") : "";
+
+        auto components = spec.at("components");
+
+        nlohmann::json BIPcollection = nlohmann::json::array();
+        nlohmann::json depcollection = nlohmann::json::array();
+        if (components.size() > 1){
+            BIPcollection = multilevel_JSON_load(spec.at("BIP"), root + "/dev/mixtures/mixture_binary_pairs.json");
+            depcollection = multilevel_JSON_load(spec.at("departure"), root + "/dev/mixtures/mixture_departure_functions.json");
+        }
+
+        return _build_multifluid_model(make_pure_components_JSON(components, root), BIPcollection, depcollection, flags);
     }
-    nlohmann::json flags = (spec.contains("flags")) ? spec.at("flags") : nlohmann::json();
-
-    return _build_multifluid_model(make_pure_components_JSON(components, root), BIPcollection, depcollection, flags);
 }
 /// An overload of multifluidfactory that takes in a string
 inline auto multifluidfactory(const std::string& specstring) {

include/teqp/models/multifluid_reducing.hpp

@@ -30,9 +30,21 @@ namespace teqp {
             // convert string to upper case
             auto toupper = [](const std::string s) { auto data = s; std::for_each(data.begin(), data.end(), [](char& c) { c = ::toupper(c); }); return data; };
 
-            // First pass, check names
             std::string comp0 = toupper(identifiers[0]);
             std::string comp1 = toupper(identifiers[1]);
+            // O-th pass, check the hashes
+            for (auto& el : collection) {
+                if (!el.contains("hash1")){ continue; }
+                std::string name1 = toupper(el.at("hash1"));
+                std::string name2 = toupper(el.at("hash2"));
+                if (comp0 == name1 && comp1 == name2) {
+                    return std::make_tuple(el, false);
+                }
+                if (comp0 == name2 && comp1 == name1) {
+                    return std::make_tuple(el, true);
+                }
+            }
+            // First pass, check names
             for (auto& el : collection) {
                 std::string name1 = toupper(el.at("Name1"));
                 std::string name2 = toupper(el.at("Name2"));

interface/pybind11_wrapper.cpp

@@ -504,6 +504,9 @@ void init_teqp(py::module& m) {
     m.def("_make_model", &teqp::cppinterface::make_model, "json_data"_a, py::arg_v("validate", true));
     m.def("attach_model_specific_methods", &attach_model_specific_methods);
     m.def("build_ancillaries", &teqp::ancillaries::build_ancillaries, "model"_a, "Tc"_a, "rhoc"_a, "Tmin"_a, py::arg_v("flags", std::nullopt, "None"));
+    m.def("convert_FLD", [](const std::string& component, const std::string& name){ return RPinterop::FLDfile(component).make_json(name); },
+          "component"_a, "name"_a);
+    m.def("convert_HMXBNC", [](const std::string& path){ return RPinterop::HMXBNCfile(path).make_jsons(); }, "path"_a);
 
     using namespace teqp::iteration;
     py::class_<NRIterator>(m, "NRIterator")