Update Python wrapper with new methods

interface/pybind11_wrapper.cpp

@@ -9,34 +9,29 @@
 #include <pybind11/eigen.h>
 
 #include "teqp/core.hpp"
+
+#include "teqp/algorithms/critical_tracing.hpp"
 #include "teqp/models/pcsaft.hpp"
 #include "teqp/models/multifluid.hpp"
 
 namespace py = pybind11;
 
-template<typename Model>
-void add_TDx_derivatives(py::module& m) {
-    using id = TDXDerivatives<Model, double, Eigen::Array<double, Eigen::Dynamic, 1> >;
-    //m.def("get_Ar00", &id::get_Ar00, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
-    m.def("get_Ar10", &id::get_Ar10<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
-    m.def("get_Ar01", &id::get_Ar01<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
-    m.def("get_Ar11", &id::get_Ar11<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
-    m.def("get_Ar02", &id::get_Ar02<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
-    m.def("get_Ar20", &id::get_Ar20<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
-    m.def("get_neff", &id::get_neff<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
-}
-
-template<typename Model>
-void add_virials(py::module& m) {
-    using vd = VirialDerivatives<Model>;
-    m.def("get_B2vir", &vd::get_B2vir, py::arg("model"), py::arg("T"), py::arg("molefrac"));
-    m.def("get_B12vir", &vd::get_B12vir, py::arg("model"), py::arg("T"), py::arg("molefrac"));
-}
+//template<typename Model>
+//void add_TDx_derivatives(py::module& m) {
+//    using id = TDXDerivatives<Model, double, Eigen::Array<double, Eigen::Dynamic, 1> >;
+//    //m.def("get_Ar00", &id::get_Ar00, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+//    m.def("get_Ar10", &id::get_Ar10<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+//    m.def("get_Ar01", &id::get_Ar01<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+//    m.def("get_Ar11", &id::get_Ar11<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+//    m.def("get_Ar02", &id::get_Ar02<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+//    m.def("get_Ar20", &id::get_Ar20<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+//    m.def("get_neff", &id::get_neff<ADBackends::autodiff>, py::arg("model"), py::arg("T"), py::arg("rho"), py::arg("molefrac")); 
+//}
 
 template<typename Model, typename Wrapper>
 void add_derivatives(py::module &m, Wrapper &cls) {
     using id = IsochoricDerivatives<Model, double, Eigen::Array<double,Eigen::Dynamic,1> >;
-    m.def("get_Ar00", &id::get_Ar00, py::arg("model"), py::arg("T"), py::arg("rho")); 
+    m.def("get_Ar00", &id::get_Ar00, py::arg("model"), py::arg("T"), py::arg("rho"));
     m.def("get_Ar10", &id::get_Ar10, py::arg("model"), py::arg("T"), py::arg("rho"));
     m.def("get_Psir", &id::get_Psir, py::arg("model"), py::arg("T"), py::arg("rho"));
 
@@ -46,23 +41,34 @@ void add_derivatives(py::module &m, Wrapper &cls) {
     m.def("build_Psir_Hessian_autodiff", &id::build_Psir_Hessian_autodiff, py::arg("model"), py::arg("T"), py::arg("rho"));
     m.def("build_Psir_gradient_autodiff", &id::build_Psir_gradient_autodiff, py::arg("model"), py::arg("T"), py::arg("rho"));
 
-    add_virials<Model>(m);
-    add_TDx_derivatives<Model>(m);
+    using vd = VirialDerivatives<Model, double, Eigen::Array<double,Eigen::Dynamic,1>>;
+    m.def("get_B2vir", &vd::get_B2vir, py::arg("model"), py::arg("T"), py::arg("molefrac"));
+    m.def("get_B12vir", &vd::get_B12vir, py::arg("model"), py::arg("T"), py::arg("molefrac"));
+
+    //add_TDx_derivatives<Model>(m);
 
-    m.def("trace_critical_arclength_binary", &trace_critical_arclength_binary<Model,Eigen::ArrayXd>);
+    using ct = CriticalTracing<Model, double, Eigen::Array<double, Eigen::Dynamic, 1>>;
+    m.def("trace_critical_arclength_binary", &ct::trace_critical_arclength_binary);
 
-    cls.def("get_Ar01", [](const Model& m, const double T, const Eigen::ArrayXd& rhovec) { return id::get_Ar01(m, T, rhovec); });
-    cls.def("get_Ar10", [](const Model& m, const double T, const Eigen::ArrayXd& rhovec) { return id::get_Ar10(m, T, rhovec); });
+    //cls.def("get_Ar01", [](const Model& m, const double T, const Eigen::ArrayXd& rhovec) { return id::get_Ar01(m, T, rhovec); });
+    //cls.def("get_Ar10", [](const Model& m, const double T, const Eigen::ArrayXd& rhovec) { return id::get_Ar10(m, T, rhovec); });
     using tdx = TDXDerivatives<Model, double, Eigen::Array<double, Eigen::Dynamic, 1> >;
-    cls.def("get_Ar01n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<1>(m, T, rho, molefrac); }); 
-    cls.def("get_Ar02n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<2>(m, T, rho, molefrac); });
-    cls.def("get_Ar03n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<3>(m, T, rho, molefrac); });
-    cls.def("get_Ar04n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<4>(m, T, rho, molefrac); });
-    cls.def("get_Ar05n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<5>(m, T, rho, molefrac); });
-    cls.def("get_Ar06n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<6>(m, T, rho, molefrac); });
-    cls.def("get_neff", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_neff(m, T, rho, molefrac); });
+    cls.def("get_Ar00", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar00(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar01", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar01<ADBackends::autodiff>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar10", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar10<ADBackends::autodiff>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar11", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar11<ADBackends::autodiff>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar12", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar12<ADBackends::autodiff>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+
+    cls.def("get_Ar01n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<1>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar02n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<2>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar03n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<3>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar04n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<4>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar05n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<5>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_Ar06n", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_Ar0n<6>(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
+    cls.def("get_neff", [](const Model& m, const double T, const double rho, const Eigen::ArrayXd& molefrac) { return tdx::get_neff(m, T, rho, molefrac); }, py::arg("T"), py::arg("rho"), py::arg("molefrac"));
 }
 
+/// Instantiate "instances" of models (really wrapped Python versions of the models), and then attach all derivative methods
 void init_teqp(py::module& m) {
 
     using vdWEOSd = vdWEOS<double>;