Give access to assoc calcs in python

usnistgov · Aug 26, 2024 · b1ff706 · b1ff706
1 parent 007f919
commit b1ff706
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diff --git a/include/teqp/models/multifluid_association.hpp b/include/teqp/models/multifluid_association.hpp
@@ -16,6 +16,8 @@ class MultifluidPlusAssociation{
         m_multifluid(multifluidfactory(spec.at("multifluid"))),
         m_association(association::Association::factory(spec.at("association").at("model"))){}
 
+    const auto& get_association() const { return m_association; }
+
     template<class VecType>
     auto R(const VecType& molefrac) const {
         return get_R_gas<decltype(molefrac[0])>();

diff --git a/interface/pybind11_wrapper.cpp b/interface/pybind11_wrapper.cpp
@@ -16,6 +16,7 @@
 #include "teqp/models/fwd.hpp"
 #include "teqp/algorithms/ancillary_builder.hpp"
 #include "teqp/models/multifluid_ecs_mutant.hpp"
+#include "teqp/models/multifluid_association.hpp"
 #include "teqp/models/saft/genericsaft.hpp"
 
 #include "teqp/algorithms/pure_param_optimization.hpp"
@@ -149,6 +150,7 @@ const std::type_index GERG2008ResidualModel_i{std::type_index(typeid(GERG2008::G
 using CPA_t = decltype(teqp::CPA::CPAfactory(""));
 const std::type_index CPA_i{std::type_index(typeid(CPA_t))};
 const std::type_index genericSAFT_i{std::type_index(typeid(teqp::saft::genericsaft::GenericSAFT))};
+const std::type_index MultiFluidAssociation_i{std::type_index(typeid(MultifluidPlusAssociation))};
 
 /**
  At runtime we can add additional model-specific methods that only apply for a particular model.  We take in a Python-wrapped
@@ -311,6 +313,11 @@ void attach_model_specific_methods(py::object& obj){
             return std::visit([&](const auto& a){ return a.get_assoc_calcs(T, rhomolar, molefrac); }, assocoptvariant.value());
         }, "self"_a, "T"_a, "rhomolar"_a, "molefrac"_a), obj));
     }
+    else if (index == MultiFluidAssociation_i){
+        setattr("get_assoc_calcs", MethodType(py::cpp_function([](py::object& o, double T, double rhomolar, REArrayd& molefrac){
+            return get_typed<MultifluidPlusAssociation>(o).get_association().get_assoc_calcs(T, rhomolar, molefrac);
+        }, "self"_a, "T"_a, "rhomolar"_a, "molefrac"_a), obj));
+    }
 };
 
 /// Instantiate "instances" of models (really wrapped Python versions of the models), and then attach all derivative methods