🐍 fix python bindings.

bindings/pyfiction/include/pyfiction/algorithms/simulation/sidb/defect_operational_domain.hpp

@@ -0,0 +1,95 @@
+//
+// Created by Jan Drewniok 18.10.2024
+//
+
+#ifndef PYFICTION_DEFECT_INFLUENCE_OPERATIONAL_DOMAIN_HPP
+#define PYFICTION_DEFECT_INFLUENCE_OPERATIONAL_DOMAIN_HPP
+
+#include "pyfiction/documentation.hpp"
+#include "pyfiction/types.hpp"
+
+#include <fiction/algorithms/simulation/sidb/defect_influence_operational_domain.hpp>
+
+#include <pybind11/operators.h>
+#include <pybind11/pybind11.h>
+#include <pybind11/stl.h>
+
+#include <vector>
+
+namespace pyfiction
+{
+
+namespace detail
+{
+
+template <typename Lyt>
+void defect_influence_operational_domain_detail(pybind11::module& m)
+{
+    using namespace pybind11::literals;
+
+    // todo update docu
+
+    m.def("defect_operational_domain_grid_search",
+          &fiction::defect_operational_domain_grid_search<Lyt, py_tt>, "lyt"_a, "spec"_a, "step_size"_a,
+          "params"_a = fiction::defect_operational_domain_params{}, "stats"_a = nullptr);
+
+    m.def("defect_operational_domain_random_sampling",
+          &fiction::defect_operational_domain_random_sampling<Lyt, py_tt>, "lyt"_a, "spec"_a, "samples"_a,
+          "params"_a = fiction::defect_operational_domain_params{}, "stats"_a = nullptr);
+
+    m.def("defect_operational_domain_quicktrace",
+          &fiction::defect_operational_domain_quicktrace<Lyt, py_tt>, "lyt"_a, "spec"_a, "samples"_a,
+          "params"_a = fiction::defect_operational_domain_params{}, "stats"_a = nullptr);
+}
+
+}  // namespace detail
+
+inline void defect_influence_operational_domain(pybind11::module& m)
+{
+    namespace py = pybind11;
+    using namespace pybind11::literals;
+
+    py::class_<fiction::defect_operational_domain<py_sidb_100_lattice>>(
+        m, "defect_operational_domain_100")
+        .def(py::init<>());
+
+    py::class_<fiction::defect_operational_domain<py_sidb_111_lattice>>(
+        m, "defect_operational_domain_111")
+        .def(py::init<>());
+
+    py::class_<fiction::defect_operational_domain<py_sidb_100_lattice_cube>>(
+        m, "defect_operational_domain_100_cube")
+        .def(py::init<>());
+
+    py::class_<fiction::defect_operational_domain<py_sidb_111_lattice_cube>>(
+        m, "defect_operational_domain_111_cube")
+        .def(py::init<>());
+
+    py::class_<fiction::defect_operational_domain_params>(m, "defect_operational_domain_params")
+        .def(py::init<>())
+        .def_readwrite("defect_influence_params",
+                       &fiction::defect_operational_domain_params::defect_influence_params)
+        .def_readwrite("operational_params", &fiction::defect_operational_domain_params::operational_params);
+
+    py::class_<fiction::defect_operational_domain_stats>(m, "defect_operational_domain_stats")
+        .def(py::init<>())
+        .def_readonly("time_total", &fiction::defect_operational_domain_stats::time_total)
+        .def_readonly("num_simulator_invocations",
+                      &fiction::defect_operational_domain_stats::num_simulator_invocations)
+        .def_readonly("num_evaluated_parameter_combinations",
+                      &fiction::defect_operational_domain_stats::num_evaluated_defect_positions)
+        .def_readonly("num_operational_defect_positions",
+                      &fiction::defect_operational_domain_stats::num_operational_defect_positions)
+        .def_readonly("num_operational_defect_positions",
+                      &fiction::defect_operational_domain_stats::num_operational_defect_positions)
+        .def_readonly("num_non_operational_defect_positions",
+                      &fiction::defect_operational_domain_stats::num_operational_defect_positions);
+
+    // NOTE be careful with the order of the following calls! Python will resolve the first matching overload!
+    detail::defect_influence_operational_domain_detail<py_sidb_100_lattice_cube>(m);
+    detail::defect_influence_operational_domain_detail<py_sidb_111_lattice_cube>(m);
+}
+
+}  // namespace pyfiction
+
+#endif  // PYFICTION_DEFECT_INFLUENCE_OPERATIONAL_DOMAIN_HPP

bindings/pyfiction/include/pyfiction/algorithms/simulation/sidb/determine_physically_valid_parameters.hpp

@@ -46,14 +46,16 @@ inline void determine_physically_valid_parameters(pybind11::module& m)
             [](const fiction::operational_domain<fiction::parameter_point, uint64_t>& domain,
                const fiction::parameter_point&                                        pp)
             {
-                try
-                {
-                    return domain.get_value(pp).value();
-                }
-                catch (const std::out_of_range& e)
+                auto result = domain.get_value(pp);
+
+                // Check if the result has a value
+                if (result.has_value())
                 {
-                    throw py::value_error(e.what());
+                    return result.value();
                 }
+                                    // If no value is present, raise a Python ValueError
+                throw py::value_error("Invalid parameter point: no excited state number available for the provided parameter.");
+
             },
             "pp"_a);
 

bindings/pyfiction/include/pyfiction/algorithms/simulation/sidb/maximum_defect_influence_position_and_distance.hpp

@@ -43,9 +43,7 @@ inline void maximum_defect_influence_distance(pybind11::module& m)
         .def_readwrite("sim_params",
                        &fiction::maximum_defect_influence_position_and_distance_params::simulation_parameters)
         .def_readwrite("additional_scanning_area",
-                       &fiction::maximum_defect_influence_position_and_distance_params::additional_scanning_area)
-
-        ;
+                       &fiction::maximum_defect_influence_position_and_distance_params::additional_scanning_area);
 
     // NOTE be careful with the order of the following calls! Python will resolve the first matching overload!
 

bindings/pyfiction/include/pyfiction/inout/read_sqd_layout.hpp

@@ -21,7 +21,7 @@ namespace detail
 {
 
 template <typename Lyt>
-void read_sqd_layout(pybind11::module& m)
+void read_sqd_layout(pybind11::module& m, std::string lattice_orientation, std::string coordinate_type)
 {
     namespace py = pybind11;
     using namespace py::literals;
@@ -32,48 +32,18 @@ void read_sqd_layout(pybind11::module& m)
     Lyt (*read_sqd_layout_function_pointer)(const std::string_view&, const std::string_view&) =
         &fiction::read_sqd_layout<Lyt>;
 
-    if constexpr (fiction::is_sidb_lattice_100_v<Lyt> && fiction::has_cube_coord_v<Lyt>)
-    {
-        m.def("read_sqd_layout_100_cube", read_sqd_layout_function_pointer, "filename"_a, "name"_a = "",
-              DOC(fiction_read_sqd_layout_3));
-    }
-    else if constexpr (fiction::is_sidb_lattice_100_v<Lyt> && !fiction::has_cube_coord_v<Lyt>)
-    {
-        m.def("read_sqd_layout_100", read_sqd_layout_function_pointer, "filename"_a, "name"_a = "",
-              DOC(fiction_read_sqd_layout_3));
-    }
-    else if constexpr (fiction::is_sidb_lattice_111_v<Lyt> && fiction::has_cube_coord_v<Lyt>)
-    {
-        m.def("read_sqd_layout_111_cube", read_sqd_layout_function_pointer, "filename"_a, "name"_a = "",
-              DOC(fiction_read_sqd_layout_3));
-    }
-    else if constexpr (fiction::is_sidb_lattice_111_v<Lyt> && !fiction::has_cube_coord_v<Lyt>)
-    {
-        m.def("read_sqd_layout_111", read_sqd_layout_function_pointer, "filename"_a, "name"_a = "",
-              DOC(fiction_read_sqd_layout_3));
-    }
+    m.def(fmt::format("read_sqd_layout_{}{}", lattice_orientation, coordinate_type).c_str(), read_sqd_layout_function_pointer, "filename"_a, "name"_a = "",
+                  DOC(fiction_read_sqd_layout_3));
 }
 
 }  // namespace detail
 
-inline void read_sqd_layout_100(pybind11::module& m)
+inline void read_sqd_layout(pybind11::module& m)
 {
-    detail::read_sqd_layout<py_sidb_100_lattice>(m);
-}
-
-inline void read_sqd_layout_111(pybind11::module& m)
-{
-    detail::read_sqd_layout<py_sidb_111_lattice>(m);
-}
-
-inline void read_sqd_layout_100_cube(pybind11::module& m)
-{
-    detail::read_sqd_layout<py_sidb_100_lattice_cube>(m);
-}
-
-inline void read_sqd_layout_111_cube(pybind11::module& m)
-{
-    detail::read_sqd_layout<py_sidb_111_lattice_cube>(m);
+    detail::read_sqd_layout<py_sidb_100_lattice>(m, "100", "");
+    detail::read_sqd_layout<py_sidb_111_lattice>(m, "111", "");
+    detail::read_sqd_layout<py_sidb_100_lattice_cube>(m, "100", "_cube");
+    detail::read_sqd_layout<py_sidb_111_lattice_cube>(m, "111", "_cube");
 }
 
 }  // namespace pyfiction