✨ Added assess_physical_population_stability and convert_potential_to…

…_distance to pyfiction

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

@@ -0,0 +1,92 @@
+//
+// Created by marcel on 21.11.23.
+//
+
+#ifndef PYFICTION_ASSESS_PHYSICAL_POPULATION_STABILITY_HPP
+#define PYFICTION_ASSESS_PHYSICAL_POPULATION_STABILITY_HPP
+
+#include "pyfiction/documentation.hpp"
+#include "pyfiction/types.hpp"
+
+#include <fiction/algorithms/simulation/sidb/assess_physical_population_stability.hpp>
+
+#include <pybind11/pybind11.h>
+#include <pybind11/stl.h>
+
+namespace pyfiction
+{
+
+namespace detail
+{
+
+template <typename Lyt>
+void assess_physical_population_stability(pybind11::module& m)
+{
+    namespace py = pybind11;
+    using namespace pybind11::literals;
+
+    py::class_<fiction::population_stability_information<Lyt>>(m, "population_stability_information",
+                                                               DOC(fiction_population_stability_information))
+        .def(py::init<>())
+        .def_readwrite("critical_cell", &fiction::population_stability_information<Lyt>::critical_cell,
+                       DOC(fiction_population_stability_information_critical_cell))
+        .def_readwrite("transition_from_to", &fiction::population_stability_information<Lyt>::transition_from_to,
+                       DOC(fiction_population_stability_information_transition_from_to))
+        .def_readwrite("minimum_potential_difference_to_transition",
+                       &fiction::population_stability_information<Lyt>::minimum_potential_difference_to_transition,
+                       DOC(fiction_population_stability_information_minimum_potential_difference_to_transition))
+        .def_readwrite("distance_corresponding_to_potential",
+                       &fiction::population_stability_information<Lyt>::distance_corresponding_to_potential,
+                       DOC(fiction_population_stability_information_distance_corresponding_to_potential))
+        .def_readwrite("system_energy", &fiction::population_stability_information<Lyt>::system_energy,
+                       DOC(fiction_population_stability_information_system_energy))
+
+        ;
+
+    m.def("assess_physical_population_stability", &fiction::assess_physical_population_stability<Lyt>, "lyt"_a,
+          "params"_a = fiction::assess_physical_population_stability_params{},
+          DOC(fiction_assess_physical_population_stability));
+}
+
+}  // namespace detail
+
+inline void assess_physical_population_stability(pybind11::module& m)
+{
+    namespace py = pybind11;
+
+    py::enum_<fiction::transition_type>(m, "transition_type", DOC(fiction_transition_type))
+        .value("NEUTRAL_TO_NEGATIVE", fiction::transition_type::NEUTRAL_TO_NEGATIVE,
+               DOC(fiction_transition_type_NEUTRAL_TO_NEGATIVE))
+        .value("NEGATIVE_TO_NEUTRAL", fiction::transition_type::NEGATIVE_TO_NEUTRAL,
+               DOC(fiction_transition_type_NEGATIVE_TO_NEUTRAL))
+        .value("NEUTRAL_TO_POSITIVE", fiction::transition_type::NEUTRAL_TO_POSITIVE,
+               DOC(fiction_transition_type_NEUTRAL_TO_POSITIVE))
+        .value("POSITIVE_TO_NEUTRAL", fiction::transition_type::POSITIVE_TO_NEUTRAL,
+               DOC(fiction_transition_type_POSITIVE_TO_NEUTRAL))
+
+        ;
+
+    /**
+     * Parameters.
+     */
+    py::class_<fiction::assess_physical_population_stability_params>(
+        m, "assess_physical_population_stability_params", DOC(fiction_assess_physical_population_stability_params))
+        .def(py::init<>())
+        .def_readwrite("physical_parameters",
+                       &fiction::assess_physical_population_stability_params::physical_parameters,
+                       DOC(fiction_assess_physical_population_stability_params_physical_parameters))
+        .def_readwrite(
+            "precision_for_distance_corresponding_to_potential",
+            &fiction::assess_physical_population_stability_params::precision_for_distance_corresponding_to_potential,
+            DOC(fiction_assess_physical_population_stability_params_precision_for_distance_corresponding_to_potential))
+
+        ;
+
+    // NOTE be careful with the order of the following calls! Python will resolve the first matching overload!
+
+    detail::assess_physical_population_stability<py_charge_distribution_surface>(m);
+}
+
+}  // namespace pyfiction
+
+#endif  // PYFICTION_ASSESS_PHYSICAL_POPULATION_STABILITY_HPP

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

@@ -0,0 +1,29 @@
+//
+// Created by marcel on 21.11.23.
+//
+
+#ifndef PYFICTION_CONVERT_POTENTIAL_TO_DISTANCE_HPP
+#define PYFICTION_CONVERT_POTENTIAL_TO_DISTANCE_HPP
+
+#include "pyfiction/documentation.hpp"
+#include "pyfiction/types.hpp"
+
+#include <fiction/algorithms/simulation/sidb/convert_potential_to_distance.hpp>
+
+#include <pybind11/pybind11.h>
+#include <pybind11/stl.h>
+
+namespace pyfiction
+{
+
+inline void convert_potential_to_distance(pybind11::module& m)
+{
+    using namespace pybind11::literals;
+
+    m.def("convert_potential_to_distance", &fiction::convert_potential_to_distance, "potential"_a, "params"_a,
+          "precision"_a, DOC(fiction_convert_potential_to_distance));
+}
+
+}  // namespace pyfiction
+
+#endif  // PYFICTION_CONVERT_POTENTIAL_TO_DISTANCE_HPP

bindings/pyfiction/pyfiction.cpp

@@ -34,6 +34,8 @@
 #include "pyfiction/algorithms/simulation/sidb/quickexact.hpp"
 #include "pyfiction/algorithms/simulation/sidb/quicksim.hpp"
 // #include "pyfiction/algorithms/simulation/sidb/random_sidb_layout_generator.hpp"
+#include "pyfiction/algorithms/simulation/sidb/assess_physical_population_stability.hpp"
+#include "pyfiction/algorithms/simulation/sidb/convert_potential_to_distance.hpp"
 #include "pyfiction/algorithms/simulation/sidb/sidb_charge_state.hpp"
 #include "pyfiction/algorithms/simulation/sidb/sidb_simulation_engine.hpp"
 #include "pyfiction/algorithms/simulation/sidb/sidb_simulation_parameters.hpp"
@@ -100,6 +102,8 @@ PYBIND11_MODULE(pyfiction, m)
     pyfiction::sidb_simulation_parameters(m);
     pyfiction::sidb_simulation_result(m);
     pyfiction::can_positive_charges_occur(m);
+    pyfiction::assess_physical_population_stability(m);
+    pyfiction::convert_potential_to_distance(m);
     pyfiction::detect_bdl_pairs(m);
     pyfiction::is_operational(m);
     pyfiction::operational_domain(m);

docs/algorithms/sidb_simulation.rst

@@ -58,20 +58,23 @@ Heuristic Ground State Simulation
 Exhaustive Ground State Simulation
 ##################################
 
-**Header:** ``fiction/algorithms/simulation/sidb/quickexact.hpp``
-
-.. doxygenenum:: fiction::required_simulation_base_number
-.. doxygenstruct:: fiction::quickexact_params
-   :members:
-.. doxygenfunction:: fiction::quickexact
-
 .. tabs::
     .. tab:: C++
+        **Header:** ``fiction/algorithms/simulation/sidb/quickexact.hpp``
+
+        .. doxygenstruct:: fiction::quickexact_params
+           :members:
+        .. doxygenfunction:: fiction::quickexact
+
         **Header:** ``fiction/algorithms/simulation/sidb/exhaustive_ground_state_simulation.hpp``
 
         .. doxygenfunction:: fiction::exhaustive_ground_state_simulation
 
     .. tab:: Python
+        .. autoclass:: fiction.pyfiction.quickexact_params
+            :members:
+        .. autofunction:: fiction.pyfiction.quickexact
+
         .. autofunction:: fiction.pyfiction.exhaustive_ground_state_simulation
 
 
@@ -183,7 +186,11 @@ Time-to-Solution (TTS) Statistics
         .. doxygenfunction:: fiction::time_to_solution
 
     .. tab:: Python
-        .. autofunction:: fiction.pyfiction.sim_acc_tts
+        .. autoclass:: fiction.pyfiction.time_to_solution_params
+            :members:
+        .. autoclass:: fiction.pyfiction.time_to_solution_stats
+            :members:
+        .. autofunction:: fiction.pyfiction.time_to_solution
 
 
 Random SiDB Layout Generator
@@ -286,19 +293,35 @@ Binary-dot Logic (BDL) Pair Detection
 Assess Population Stability
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-**Header:** ``fiction/algorithms/simulation/sidb/assess_physical_population_stability.hpp``
+.. tabs::
+    .. tab:: C++
+        **Header:** ``fiction/algorithms/simulation/sidb/assess_physical_population_stability.hpp``
 
-.. doxygenenum:: fiction::transition_type
-.. doxygenstruct:: fiction::population_stability_information
-   :members:
-.. doxygenstruct:: fiction::assess_physical_population_stability_params
-   :members:
-.. doxygenfunction:: fiction::assess_physical_population_stability
+        .. doxygenenum:: fiction::transition_type
+        .. doxygenstruct:: fiction::population_stability_information
+           :members:
+        .. doxygenstruct:: fiction::assess_physical_population_stability_params
+           :members:
+        .. doxygenfunction:: fiction::assess_physical_population_stability
+
+    .. tab:: Python
+        .. autoclass:: fiction.pyfiction.transition_type
+            :members:
+        .. autoclass:: fiction.pyfiction.population_stability_information
+            :members:
+        .. autoclass:: fiction.pyfiction.assess_physical_population_stability_params
+            :members:
+        .. autofunction:: fiction.pyfiction.assess_physical_population_stability
 
 
 Convert Potential to Distance
 ^^^^^^^^^^^^^^^^^^^^^^^^^^^^^
 
-**Header:** ``fiction/algorithms/simulation/sidb/convert_potential_to_distance.hpp``
+.. tabs::
+    .. tab:: C++
+        **Header:** ``fiction/algorithms/simulation/sidb/convert_potential_to_distance.hpp``
+
+        .. doxygenfunction:: fiction::convert_potential_to_distance
 
-.. doxygenfunction:: fiction::convert_potential_to_distance
+    .. tab:: Python
+        .. autofunction:: fiction.pyfiction.convert_potential_to_distance