#include <pybind11/pybind11.h> #include <pybind11/stl.h> #include <pybind11/operators.h> #include <pybind11/functional.h> #include <pybind11/eigen.h> #include "teqp/core.hpp" #include "teqp/models/pcsaft.hpp" namespace py = pybind11; 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_derivatives(py::module &m) { using id = IsochoricDerivatives<Model, double, std::valarray<double>>; 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")); m.def("get_pr", &id::get_pr, py::arg("model"), py::arg("T"), py::arg("rho")); m.def("get_splus", &id::get_splus, py::arg("model"), py::arg("T"), py::arg("rho")); 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); } void init_teqp(py::module& m) { using vdWEOSd = vdWEOS<double>; py::class_<vdWEOSd>(m, "vdWEOS") .def(py::init<const std::valarray<double>&, const std::valarray<double>&>(),py::arg("Tcrit"), py::arg("pcrit")) ; add_derivatives<vdWEOSd>(m); py::class_<vdWEOS1>(m, "vdWEOS1") .def(py::init<const double&, const double&>(), py::arg("a"), py::arg("b")) ; add_derivatives<vdWEOS1>(m); py::class_<PCSAFTMixture>(m, "PCSAFTEOS") .def(py::init<const std::vector<std::string> &>(), py::arg("names")) ; add_derivatives<PCSAFTMixture>(m); // for timing testing m.def("mysummer", [](const double &c, const Eigen::ArrayXd &x) { return c*x.sum(); }); m.def("myadder", [](const double& c, const double& d) { return c+d; }); } PYBIND11_MODULE(teqp, m) { m.doc() = "TEQP: Templated Equation of State Package"; init_teqp(m); }