Add get_names for PC-SAFT

See #51
usnistgov · Sep 15, 2023 · b93a8fb · b93a8fb
1 parent a5439f2
commit b93a8fb
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Showing 3 changed files with 17 additions and 1 deletion.
diff --git a/include/teqp/models/pcsaft.hpp b/include/teqp/models/pcsaft.hpp
@@ -327,6 +327,13 @@ class PCSAFTMixture {
         }
         return PCSAFTHardChainContribution(m, mminus1, sigma_Angstrom, epsilon_over_k, kmat);
     }
+    auto extract_names(const std::vector<SAFTCoeffs> &coeffs){
+        std::vector<std::string> names;
+        for (const auto& c: coeffs){
+            names.push_back(c.name);
+        }
+        return names;
+    }
     auto build_dipolar(const std::vector<SAFTCoeffs> &coeffs) -> std::optional<PCSAFTDipolarContribution>{
         Eigen::ArrayXd mustar2(coeffs.size()), nmu(coeffs.size());
         auto i = 0;
@@ -357,7 +364,7 @@ class PCSAFTMixture {
     }
 public:
     PCSAFTMixture(const std::vector<std::string> &names, const Eigen::ArrayXXd& kmat = {}) : PCSAFTMixture(get_coeffs_from_names(names), kmat){};
-    PCSAFTMixture(const std::vector<SAFTCoeffs> &coeffs, const Eigen::ArrayXXd &kmat = {}) : kmat(kmat), hardchain(build_hardchain(coeffs)), dipolar(build_dipolar(coeffs)), quadrupolar(build_quadrupolar(coeffs)) {};
+    PCSAFTMixture(const std::vector<SAFTCoeffs> &coeffs, const Eigen::ArrayXXd &kmat = {}) : names(extract_names(coeffs)), kmat(kmat), hardchain(build_hardchain(coeffs)), dipolar(build_dipolar(coeffs)), quadrupolar(build_quadrupolar(coeffs)) {};
 
 //    PCSAFTMixture( const PCSAFTMixture& ) = delete; // non construction-copyable
     PCSAFTMixture& operator=( const PCSAFTMixture& ) = delete; // non copyable
@@ -366,6 +373,7 @@ class PCSAFTMixture {
     auto get_sigma_Angstrom() const { return sigma_Angstrom; }
     auto get_epsilon_over_k_K() const { return epsilon_over_k; }
     auto get_kmat() const { return kmat; }
+    auto get_names() const { return names;}
 
     auto print_info() {
         std::string s = std::string("i m sigma / A e/kB / K \n  ++++++++++++++") + "\n";

diff --git a/interface/pybind11_wrapper.cpp b/interface/pybind11_wrapper.cpp
@@ -137,6 +137,7 @@ void attach_model_specific_methods(py::object& obj){
         setattr("get_m", MethodType(py::cpp_function([](py::object& o){ return get_typed<PCSAFT_t>(o).get_m(); }), obj));
         setattr("get_sigma_Angstrom", MethodType(py::cpp_function([](py::object& o){ return get_typed<PCSAFT_t>(o).get_sigma_Angstrom(); }), obj));
         setattr("get_epsilon_over_k_K", MethodType(py::cpp_function([](py::object& o){ return get_typed<PCSAFT_t>(o).get_epsilon_over_k_K(); }), obj));
+        setattr("get_names", MethodType(py::cpp_function([](py::object& o){ return get_typed<PCSAFT_t>(o).get_names(); }), obj));
         setattr("max_rhoN", MethodType(py::cpp_function([](py::object& o, double T, REArrayd& molefrac){ return get_typed<PCSAFT_t>(o).max_rhoN(T, molefrac); }, "self"_a, "T"_a, "molefrac"_a), obj));
         setattr("get_kmat", MethodType(py::cpp_function([](py::object& o){ return get_typed<PCSAFT_t>(o).get_kmat(); }), obj));
     }

diff --git a/src/tests/catch_test_PCSAFT.cxx b/src/tests/catch_test_PCSAFT.cxx
@@ -26,6 +26,13 @@ TEST_CASE("Single alphar check value", "[PCSAFT]")
     CHECK(tdx::get_Ar00(model, T, Dmolar, z) == Approx(-0.032400020930842724));
 }
 
+TEST_CASE("Check get_names", "[PCSAFT]")
+{
+    std::vector<std::string> names = { "Methane" };
+    auto model = PCSAFTMixture(names);
+    CHECK(model.get_names()[0] == "Methane");
+}
+
 TEST_CASE("Check 0n derivatives", "[PCSAFT]")
 {
     std::vector<std::string> names = { "Methane", "Ethane" };