#include "nlohmann/json.hpp" #include "pybind11_json/pybind11_json.hpp" #include <pybind11/pybind11.h> #include <pybind11/stl.h> #include <pybind11/eigen.h> #include "teqpversion.hpp" #include "teqp/ideal_eosterms.hpp" #include "teqp/cpp/derivs.hpp" #include "teqp/derivs.hpp" #include "teqp/cpp/teqpcpp.hpp" #include "teqp/models/multifluid_ancillaries.hpp" namespace py = pybind11; using namespace py::literals; #define stringify(A) #A using namespace teqp; void add_multifluid(py::module& m){ // A single ancillary curve py::class_<VLEAncillary>(m, "VLEAncillary") .def(py::init<const nlohmann::json&>()) .def("__call__", &VLEAncillary::operator()) .def_readonly("T_r", &VLEAncillary::T_r) .def_readonly("Tmax", &VLEAncillary::Tmax) .def_readonly("Tmin", &VLEAncillary::Tmin) ; // The collection of VLE ancillary curves py::class_<MultiFluidVLEAncillaries>(m, "MultiFluidVLEAncillaries") .def(py::init<const nlohmann::json&>()) .def_readonly("rhoL", &MultiFluidVLEAncillaries::rhoL) .def_readonly("rhoV", &MultiFluidVLEAncillaries::rhoV) .def_readonly("pL", &MultiFluidVLEAncillaries::pL) .def_readonly("pV", &MultiFluidVLEAncillaries::pV) ; // Expose some additional functions for working with the JSON data structures and resolving aliases m.def("get_BIPdep", &reducing::get_BIPdep, py::arg("BIPcollection"), py::arg("identifiers"), py::arg("flags") = nlohmann::json{}); m.def("build_alias_map", &build_alias_map, py::arg("root")); m.def("collect_component_json", &collect_component_json, py::arg("identifiers"), py::arg("root")); m.def("get_departure_json", &get_departure_json, py::arg("name"), py::arg("root")); } void add_multifluid_mutant(py::module& m) { using namespace teqp; using namespace teqp::cppinterface; // A typedef for the base model using MultiFluid = decltype(build_multifluid_model(std::vector<std::string>{"", ""}, "", "")); // Wrap the function for generating a multifluid mutant m.def("build_multifluid_mutant", [](const py::object& o, const nlohmann::json &j){ const auto& model = std::get<MultiFluid>(o.cast<const AbstractModel *>()->get_model()); AllowedModels mutant{build_multifluid_mutant(model, j)}; return emplace_model(std::move(mutant)); }); } template<typename TYPE> const TYPE& get_typed(py::object& o){ using namespace teqp::cppinterface; return std::get<TYPE>(o.cast<const AbstractModel *>()->get_model()); } template<typename TYPE> TYPE& get_mutable_typed(py::object& o){ using namespace teqp::cppinterface; return std::get<TYPE>(o.cast<AbstractModel *>()->get_mutable_model()); } template<typename TYPE> void attach_multifluid_methods(py::object&obj){ auto setattr = py::getattr(obj, "__setattr__"); auto MethodType = py::module_::import("types").attr("MethodType"); setattr("get_Tcvec", MethodType(py::cpp_function([](py::object& o){ return get_typed<TYPE>(o).redfunc.Tc; }), obj)); setattr("get_vcvec", MethodType(py::cpp_function([](py::object& o){ return get_typed<TYPE>(o).redfunc.vc; }), obj)); setattr("get_Tr", MethodType(py::cpp_function([](py::object& o, REArrayd& molefrac){ return get_typed<TYPE>(o).redfunc.get_Tr(molefrac); }, "self"_a, "molefrac"_a.noconvert()), obj)); setattr("get_rhor", MethodType(py::cpp_function([](py::object& o, REArrayd& molefrac){ return get_typed<TYPE>(o).redfunc.get_rhor(molefrac); }, "self"_a, "molefrac"_a.noconvert()), obj)); setattr("get_meta", MethodType(py::cpp_function([](py::object& o){ return get_typed<TYPE>(o).get_meta(); }), obj)); setattr("set_meta", MethodType(py::cpp_function([](py::object& o, const std::string& s){ return get_mutable_typed<TYPE>(o).set_meta(s); }, "self"_a, "s"_a), obj)); setattr("get_alpharij", MethodType(py::cpp_function([](py::object& o, const int i, const int j, const double tau, const double delta){ return get_typed<TYPE>(o).dep.get_alpharij(i,j,tau,delta); }, "self"_a, "i"_a, "j"_a, "tau"_a, "delta"_a), obj)); } // You cannot know at runtime what is contained in the model so you must iterate // over possible model types and attach methods accordingly void attach_model_specific_methods(py::object& obj){ using namespace teqp::cppinterface; const auto& model = obj.cast<AbstractModel *>()->get_model(); auto setattr = py::getattr(obj, "__setattr__"); auto MethodType = py::module_::import("types").attr("MethodType"); if (std::holds_alternative<vdWEOS1>(model)){ setattr("get_a", MethodType(py::cpp_function([](py::object& o){ return get_typed<vdWEOS1>(o).get_a(); }), obj)); setattr("get_b", MethodType(py::cpp_function([](py::object& o){ return get_typed<vdWEOS1>(o).get_b(); }), obj)); } else if (std::holds_alternative<PCSAFT_t>(model)){ 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("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)); } else if (std::holds_alternative<canonical_cubic_t>(model)){ setattr("get_a", MethodType(py::cpp_function([](py::object& o, double T, REArrayd& molefrac){ return get_typed<canonical_cubic_t>(o).get_a(T, molefrac); }, "self"_a, "T"_a, "molefrac"_a), obj)); setattr("get_b", MethodType(py::cpp_function([](py::object& o, double T, REArrayd& molefrac){ return get_typed<canonical_cubic_t>(o).get_b(T, molefrac); }, "self"_a, "T"_a, "molefrac"_a), obj)); setattr("superanc_rhoLV", MethodType(py::cpp_function([](py::object& o, double T){ return get_typed<canonical_cubic_t>(o).superanc_rhoLV(T); }, "self"_a, "T"_a), obj)); } else if (std::holds_alternative<AmmoniaWaterTillnerRoth>(model)){ setattr("TcNH3", get_typed<AmmoniaWaterTillnerRoth>(obj).TcNH3); setattr("vcNH3", get_typed<AmmoniaWaterTillnerRoth>(obj).vcNH3); setattr("get_Tr", MethodType(py::cpp_function([](py::object& o, REArrayd& molefrac){ return get_typed<AmmoniaWaterTillnerRoth>(o).get_Treducing(molefrac); }, "self"_a, "molefrac"_a), obj)); setattr("get_rhor", MethodType(py::cpp_function([](py::object& o, REArrayd& molefrac){ return get_typed<AmmoniaWaterTillnerRoth>(o).get_rhoreducing(molefrac); }, "self"_a, "molefrac"_a), obj)); setattr("alphar_departure", MethodType(py::cpp_function([](py::object& o, const double tau, const double delta, const double xNH3){ return get_typed<AmmoniaWaterTillnerRoth>(o).alphar_departure(tau, delta, xNH3); }, "self"_a, "tau"_a, "delta"_a, "xNH3"_a), obj)); setattr("dalphar_departure_ddelta", MethodType(py::cpp_function([](py::object& o, const double tau, const double delta, const double xNH3){ // Calculate with complex step derivatives double h = 1e-100; const auto& m = get_typed<AmmoniaWaterTillnerRoth>(o); std::complex<double> delta_(delta, h); return m.alphar_departure(tau, delta_, xNH3).imag()/h; }, "self"_a, "tau"_a, "delta"_a, "xNH3"_a), obj)); } else if (std::holds_alternative<multifluid_t>(model)){ attach_multifluid_methods<multifluid_t>(obj); setattr("build_ancillaries", MethodType(py::cpp_function([](py::object& o, std::optional<int> i = std::nullopt){ const auto& c = get_typed<multifluid_t>(o); auto N = c.redfunc.Tc.size(); if (!i && c.redfunc.Tc.size() != 1) { throw teqp::InvalidArgument("Can only build ancillaries for pure fluids, or provide the index of fluid you would like to construct"); } auto k = i.value_or(0); if (k > N-1) { throw teqp::InvalidArgument("Cannot obtain the EOS at index"+std::to_string(k)+"; length is "+std::to_string(N)); } auto jancillaries = nlohmann::json::parse(c.get_meta()).at("pures")[k].at("ANCILLARIES"); return teqp::MultiFluidVLEAncillaries(jancillaries); }, "self"_a, py::arg_v("i", std::nullopt, "None")), obj)); } else if (std::holds_alternative<idealgas_t>(model)){ // Here X-Macros are used to create functions like get_Aig00, get_Aig01, .... #define X(i,j) setattr(stringify(get_Aig ## i ## j), MethodType(py::cpp_function([](py::object& o, double T, double rho, REArrayd& molefrac){ \ using tdx = teqp::TDXDerivatives<idealgas_t, double, REArrayd>; \ return tdx::template get_Aigxy<i,j>(get_typed<idealgas_t>(o), T, rho, molefrac); \ }, "self"_a, "T"_a, "rho"_a, "molefrac"_a.noconvert()), obj)); ARXY_args #undef X } else if (std::holds_alternative<multifluidmutant_t>(model)){ attach_multifluid_methods<multifluidmutant_t>(obj); } // EXP-6, SW, LJ }; /// Instantiate "instances" of models (really wrapped Python versions of the models), and then attach all derivative methods void init_teqp(py::module& m) { // The options class for critical tracer, not tied to a particular model py::class_<TCABOptions>(m, "TCABOptions") .def(py::init<>()) .def_readwrite("abs_err", &TCABOptions::abs_err) .def_readwrite("rel_err", &TCABOptions::rel_err) .def_readwrite("init_dt", &TCABOptions::init_dt) .def_readwrite("init_c", &TCABOptions::init_c) .def_readwrite("max_dt", &TCABOptions::max_dt) .def_readwrite("T_tol", &TCABOptions::T_tol) .def_readwrite("small_T_count", &TCABOptions::small_T_count) .def_readwrite("max_step_count", &TCABOptions::max_step_count) .def_readwrite("skip_dircheck_count", &TCABOptions::skip_dircheck_count) .def_readwrite("integration_order", &TCABOptions::integration_order) .def_readwrite("calc_stability", &TCABOptions::calc_stability) .def_readwrite("stability_rel_drho", &TCABOptions::stability_rel_drho) .def_readwrite("verbosity", &TCABOptions::verbosity) .def_readwrite("polish", &TCABOptions::polish) .def_readwrite("polish_reltol_rho", &TCABOptions::polish_reltol_rho) .def_readwrite("polish_reltol_T", &TCABOptions::polish_reltol_T) .def_readwrite("pure_endpoint_polish", &TCABOptions::pure_endpoint_polish) .def_readwrite("polish_exception_on_fail", &TCABOptions::polish_exception_on_fail) ; // The options class for isotherm tracer, not tied to a particular model py::class_<TVLEOptions>(m, "TVLEOptions") .def(py::init<>()) .def_readwrite("abs_err", &TVLEOptions::abs_err) .def_readwrite("rel_err", &TVLEOptions::rel_err) .def_readwrite("init_dt", &TVLEOptions::init_dt) .def_readwrite("init_c", &TVLEOptions::init_c) .def_readwrite("max_dt", &TVLEOptions::max_dt) .def_readwrite("max_steps", &TVLEOptions::max_steps) .def_readwrite("integration_order", &TVLEOptions::integration_order) .def_readwrite("polish", &TVLEOptions::polish) .def_readwrite("calc_criticality", &TVLEOptions::calc_criticality) .def_readwrite("terminate_unstable", &TVLEOptions::terminate_unstable) ; // The options class for isobar tracer, not tied to a particular model py::class_<PVLEOptions>(m, "PVLEOptions") .def(py::init<>()) .def_readwrite("abs_err", &PVLEOptions::abs_err) .def_readwrite("rel_err", &PVLEOptions::rel_err) .def_readwrite("init_dt", &PVLEOptions::init_dt) .def_readwrite("init_c", &PVLEOptions::init_c) .def_readwrite("max_dt", &PVLEOptions::max_dt) .def_readwrite("max_steps", &PVLEOptions::max_steps) .def_readwrite("integration_order", &PVLEOptions::integration_order) .def_readwrite("polish", &PVLEOptions::polish) .def_readwrite("calc_criticality", &PVLEOptions::calc_criticality) .def_readwrite("terminate_unstable", &PVLEOptions::terminate_unstable) ; // The options class for the finder of VLLE solutions from VLE tracing, not tied to a particular model py::class_<VLLE::VLLEFinderOptions>(m, "VLLEFinderOptions") .def(py::init<>()) .def_readwrite("max_steps", &VLLE::VLLEFinderOptions::max_steps) .def_readwrite("rho_trivial_threshold", &VLLE::VLLEFinderOptions::rho_trivial_threshold) ; py::class_<MixVLETpFlags>(m, "MixVLETpFlags") .def(py::init<>()) .def_readwrite("atol", &MixVLETpFlags::atol) .def_readwrite("reltol", &MixVLETpFlags::reltol) .def_readwrite("axtol", &MixVLETpFlags::axtol) .def_readwrite("relxtol", &MixVLETpFlags::relxtol) .def_readwrite("maxiter", &MixVLETpFlags::maxiter) ; py::class_<MixVLEpxFlags>(m, "MixVLEpxFlags") .def(py::init<>()) .def_readwrite("atol", &MixVLEpxFlags::atol) .def_readwrite("reltol", &MixVLEpxFlags::reltol) .def_readwrite("axtol", &MixVLEpxFlags::axtol) .def_readwrite("relxtol", &MixVLEpxFlags::relxtol) .def_readwrite("maxiter", &MixVLEpxFlags::maxiter) ; using namespace teqp::cppinterface; // The Jacobian and value matrices for Newton-Raphson py::class_<IterationMatrices>(m, "IterationMatrices") .def(py::init<>()) .def_readonly("J", &IterationMatrices::J) .def_readonly("v", &IterationMatrices::v) .def_readonly("vars", &IterationMatrices::vars) ; py::enum_<VLE_return_code>(m, "VLE_return_code") .value("unset", VLE_return_code::unset) .value("xtol_satisfied", VLE_return_code::xtol_satisfied) .value("functol_satisfied", VLE_return_code::functol_satisfied) .value("maxiter_met", VLE_return_code::maxiter_met) .value("maxfev_met", VLE_return_code::maxfev_met) .value("notfinite_step", VLE_return_code::notfinite_step) ; py::class_<MixVLEReturn>(m, "MixVLEReturn") .def(py::init<>()) .def_readonly("success", &MixVLEReturn::success) .def_readonly("message", &MixVLEReturn::message) .def_readonly("rhovecL", &MixVLEReturn::rhovecL) .def_readonly("rhovecV", &MixVLEReturn::rhovecV) .def_readonly("return_code", &MixVLEReturn::return_code) .def_readonly("num_iter", &MixVLEReturn::num_iter) .def_readonly("T", &MixVLEReturn::T) .def_readonly("num_fev", &MixVLEReturn::num_fev) .def_readonly("r", &MixVLEReturn::r) .def_readonly("initial_r", &MixVLEReturn::initial_r) ; using namespace teqp::PCSAFT; py::class_<SAFTCoeffs>(m, "SAFTCoeffs") .def(py::init<>()) .def_readwrite("name", &SAFTCoeffs::name) .def_readwrite("m", &SAFTCoeffs::m) .def_readwrite("sigma_Angstrom", &SAFTCoeffs::sigma_Angstrom) .def_readwrite("epsilon_over_k", &SAFTCoeffs::epsilon_over_k) .def_readwrite("BibTeXKey", &SAFTCoeffs::BibTeXKey) ; m.def("convert_CoolProp_idealgas", [](const std::string &path, int index){return convert_CoolProp_idealgas(path, index);}); add_multifluid(m); add_multifluid_mutant(m); using am = teqp::cppinterface::AbstractModel; py::class_<AbstractModel, std::shared_ptr<AbstractModel>>(m, "AbstractModel", py::dynamic_attr()) .def("get_R", &am::get_R, "molefrac"_a.noconvert()) .def("get_B2vir", &am::get_B2vir, "T"_a, "molefrac"_a.noconvert()) .def("get_Bnvir", &am::get_Bnvir, "Nderiv"_a, "T"_a, "molefrac"_a.noconvert()) .def("get_dmBnvirdTm", &am::get_dmBnvirdTm, "Nderiv"_a, "NTderiv"_a, "T"_a, "molefrac"_a.noconvert()) .def("get_B12vir", &am::get_B12vir, "T"_a, "molefrac"_a.noconvert()) .def("get_Arxy", &am::get_Arxy, "NT"_a, "ND"_a, "T"_a, "rho"_a, "molefrac"_a.noconvert()) // Here X-Macros are used to create functions like get_Ar00, get_Ar01, .... #define X(i,j) .def(stringify(get_Ar ## i ## j), &am::get_Ar ## i ## j, "T"_a, "rho"_a, "molefrac"_a.noconvert()) ARXY_args #undef X // And like get_Ar01n, get_Ar02n, .... #define X(i) .def(stringify(get_Ar0 ## i ## n), &am::get_Ar0 ## i ## n, "T"_a, "rho"_a, "molefrac"_a.noconvert()) AR0N_args #undef X .def("get_neff", &am::get_neff, "T"_a, "rho"_a, "molefrac"_a.noconvert()) // Methods that come from the isochoric derivatives formalism .def("get_pr", &am::get_pr, "T"_a, "rhovec"_a.noconvert()) .def("get_splus", &am::get_splus, "T"_a, "rhovec"_a.noconvert()) .def("build_Psir_Hessian_autodiff", &am::build_Psir_Hessian_autodiff, "T"_a, "rhovec"_a.noconvert()) .def("build_Psi_Hessian_autodiff", &am::build_Psi_Hessian_autodiff, "T"_a, "rhovec"_a.noconvert()) .def("build_Psir_gradient_autodiff", &am::build_Psir_gradient_autodiff, "T"_a, "rhovec"_a.noconvert()) .def("build_d2PsirdTdrhoi_autodiff", &am::build_d2PsirdTdrhoi_autodiff, "T"_a, "rhovec"_a.noconvert()) .def("get_chempotVLE_autodiff", &am::get_chempotVLE_autodiff, "T"_a, "rhovec"_a.noconvert()) .def("get_dchempotdT_autodiff", &am::get_dchempotdT_autodiff, "T"_a, "rhovec"_a.noconvert()) .def("get_fugacity_coefficients", &am::get_fugacity_coefficients, "T"_a, "rhovec"_a.noconvert()) .def("get_partial_molar_volumes", &am::get_partial_molar_volumes, "T"_a, "rhovec"_a.noconvert()) .def("get_deriv_mat2", &am::get_deriv_mat2, "T"_a, "rho"_a, "molefrac"_a.noconvert()) // Routines related to pure fluid critical point calculation .def("get_pure_critical_conditions_Jacobian", &am::get_pure_critical_conditions_Jacobian, "T"_a, "rho"_a, py::arg_v("alternative_pure_index", -1), py::arg_v("alternative_length", 2)) .def("solve_pure_critical", &am::solve_pure_critical, "T"_a, "rho"_a, py::arg_v("flags", std::nullopt, "None")) .def("extrapolate_from_critical", &am::extrapolate_from_critical, "Tc"_a, "rhoc"_a, "T"_a) // Routines related to binary mixture critical curve tracing .def("trace_critical_arclength_binary", &am::trace_critical_arclength_binary, "T0"_a, "rhovec0"_a, py::arg_v("path", std::nullopt, "None"), py::arg_v("options", std::nullopt, "None")) .def("get_criticality_conditions", &am::get_criticality_conditions, "T"_a, "rhovec"_a.noconvert()) .def("eigen_problem", &am::eigen_problem, "T"_a, "rhovec"_a, py::arg_v("alignment_v0", std::nullopt, "None")) .def("get_minimum_eigenvalue_Psi_Hessian", &am::get_minimum_eigenvalue_Psi_Hessian, "T"_a, "rhovec"_a.noconvert()) .def("get_drhovec_dT_crit", &am::get_drhovec_dT_crit, "T"_a, "rhovec"_a.noconvert()) .def("get_dp_dT_crit", &am::get_dp_dT_crit, "T"_a, "rhovec"_a.noconvert()) .def("pure_VLE_T", &am::pure_VLE_T, "T"_a, "rhoL"_a, "rhoV"_a, "max_iter"_a) .def("get_drhovecdp_Tsat", &am::get_drhovecdp_Tsat, "T"_a, "rhovecL"_a.noconvert(), "rhovecV"_a.noconvert()) .def("get_drhovecdT_psat", &am::get_drhovecdT_psat, "T"_a, "rhovecL"_a.noconvert(), "rhovecV"_a.noconvert()) .def("get_dpsat_dTsat_isopleth", &am::get_dpsat_dTsat_isopleth, "T"_a, "rhovecL"_a.noconvert(), "rhovecV"_a.noconvert()) .def("trace_VLE_isotherm_binary", &am::trace_VLE_isotherm_binary, "T"_a, "rhovecL0"_a.noconvert(), "rhovecV0"_a.noconvert(), py::arg_v("options", std::nullopt, "None")) .def("trace_VLE_isobar_binary", &am::trace_VLE_isobar_binary, "p"_a, "T0"_a, "rhovecL0"_a.noconvert(), "rhovecV0"_a.noconvert(), py::arg_v("options", std::nullopt, "None")) .def("mix_VLE_Tx", &am::mix_VLE_Tx, "T"_a, "rhovecL0"_a.noconvert(), "rhovecV0"_a.noconvert(), "xspec"_a.noconvert(), "atol"_a, "reltol"_a, "axtol"_a, "relxtol"_a, "maxiter"_a) .def("mix_VLE_Tp", &am::mix_VLE_Tp, "T"_a, "p_given"_a, "rhovecL0"_a.noconvert(), "rhovecV0"_a.noconvert(), py::arg_v("options", std::nullopt, "None")) .def("mixture_VLE_px", &am::mixture_VLE_px, "p_spec"_a, "xmolar_spec"_a.noconvert(), "T0"_a, "rhovecL0"_a.noconvert(), "rhovecV0"_a.noconvert(), py::arg_v("options", std::nullopt, "None")) .def("mix_VLLE_T", &am::mix_VLLE_T, "T"_a, "rhovecVinit"_a.noconvert(), "rhovecL1init"_a.noconvert(), "rhovecL2init"_a.noconvert(), "atol"_a, "reltol"_a, "axtol"_a, "relxtol"_a, "maxiter"_a) .def("find_VLLE_T_binary", &am::find_VLLE_T_binary, "traces"_a, py::arg_v("options", std::nullopt, "None")) ; m.def("_make_model", &teqp::cppinterface::make_model); m.def("attach_model_specific_methods", &attach_model_specific_methods); // // Some functions for timing overhead of interface // m.def("___mysummer", [](const double &c, const Eigen::ArrayXd &x) { return c*x.sum(); }); // using RAX = Eigen::Ref<const Eigen::ArrayXd>; // using namespace pybind11::literals; // for "arg"_a // m.def("___mysummerref", [](const double& c, const RAX x) { return c * x.sum(); }, "c"_a, "x"_a.noconvert()); // m.def("___myadder", [](const double& c, const double& d) { return c+d; }); } PYBIND11_MODULE(teqp, m) { m.doc() = "TEQP: Templated Equation of State Package"; m.attr("__version__") = TEQPVERSION; init_teqp(m); }