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✨ Added operational_domain computation to pyfiction
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@marcelwa
marcelwa committed Nov 21, 2023
1 parent b0e6e67 commit 1ff86a4
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144 changes: 144 additions & 0 deletions bindings/pyfiction/include/pyfiction/algorithms/simulation/sidb/operational_domain.hpp
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//
// Created by marcel on 21.11.23.
//

#ifndef PYFICTION_OPERATIONAL_DOMAIN_HPP
#define PYFICTION_OPERATIONAL_DOMAIN_HPP

#include "pyfiction/documentation.hpp"
#include "pyfiction/types.hpp"

#include <fiction/algorithms/simulation/sidb/operational_domain.hpp>

#include <pybind11/operators.h>
#include <pybind11/pybind11.h>
#include <pybind11/stl.h>

namespace pyfiction
{

namespace detail
{

template <typename Lyt>
void operational_domain(pybind11::module& m)
{
using namespace pybind11::literals;

m.def("operational_domain_grid_search", &fiction::operational_domain_grid_search<Lyt, py_tt>, "lyt"_a, "spec"_a,
"params"_a = fiction::operational_domain_params{}, "stats"_a = nullptr,
DOC(fiction_operational_domain_grid_search));

m.def("operational_domain_random_sampling", &fiction::operational_domain_random_sampling<Lyt, py_tt>, "lyt"_a,
"spec"_a, "samples"_a, "params"_a = fiction::operational_domain_params{}, "stats"_a = nullptr,
DOC(fiction_operational_domain_random_sampling));

m.def("operational_domain_flood_fill", &fiction::operational_domain_flood_fill<Lyt, py_tt>, "lyt"_a, "spec"_a,
"samples"_a, "params"_a = fiction::operational_domain_params{}, "stats"_a = nullptr,
DOC(fiction_operational_domain_flood_fill));

m.def("operational_domain_contour_tracing", &fiction::operational_domain_contour_tracing<Lyt, py_tt>, "lyt"_a,
"spec"_a, "samples"_a, "params"_a = fiction::operational_domain_params{}, "stats"_a = nullptr,
DOC(fiction_operational_domain_contour_tracing));
}

} // namespace detail

inline void operational_domain(pybind11::module& m)
{
namespace py = pybind11;
using namespace pybind11::literals;

py::enum_<fiction::operational_domain::sweep_parameter>(m, "sweep_parameter",
DOC(fiction_operational_domain_sweep_parameter))
.value("EPSILON_R", fiction::operational_domain::sweep_parameter::EPSILON_R,
DOC(fiction_operational_domain_sweep_parameter_EPSILON_R))
.value("LAMBDA_TF", fiction::operational_domain::sweep_parameter::LAMBDA_TF,
DOC(fiction_operational_domain_sweep_parameter_LAMBDA_TF))
.value("MU_MINUS", fiction::operational_domain::sweep_parameter::MU_MINUS,
DOC(fiction_operational_domain_sweep_parameter_MU_MINUS))

;

py::class_<fiction::operational_domain::parameter_point>(m, "parameter_point",
DOC(fiction_operational_domain_parameter_point))
.def(py::init<>())
.def(py::init<const double, const double>(), "x_val"_a, "y_val"_a)
.def_readwrite("x", &fiction::operational_domain::parameter_point::x,
DOC(fiction_operational_domain_parameter_point_x))
.def_readwrite("y", &fiction::operational_domain::parameter_point::y,
DOC(fiction_operational_domain_parameter_point_y))

.def(py::self == py::self, "other"_a, DOC(fiction_operational_domain_parameter_point_operator_eq))
.def(py::self != py::self, "other"_a, DOC(fiction_operational_domain_parameter_point_operator_ne))

.def("__hash__", [](const fiction::operational_domain::parameter_point& self)
{ return std::hash<fiction::operational_domain::parameter_point>{}(self); })

;

py::class_<fiction::operational_domain>(m, "operational_domain", DOC(fiction_operational_domain))
.def(py::init<>())
.def_readwrite("x_dimension", &fiction::operational_domain::x_dimension,
DOC(fiction_operational_domain_x_dimension))
.def_readwrite("y_dimension", &fiction::operational_domain::y_dimension,
DOC(fiction_operational_domain_y_dimension))
.def_readwrite("operational_values", &fiction::operational_domain::operational_values,
DOC(fiction_operational_domain_operational_values))

;

py::class_<fiction::operational_domain_params>(m, "operational_domain_params",
DOC(fiction_operational_domain_params))
.def(py::init<>())
.def_readwrite("sim_params", &fiction::operational_domain_params::sim_params,
DOC(fiction_operational_domain_params_sim_params))
.def_readwrite("sim_engine", &fiction::operational_domain_params::sim_engine,
DOC(fiction_operational_domain_params_sim_engine))
.def_readwrite("x_dimension", &fiction::operational_domain_params::x_dimension,
DOC(fiction_operational_domain_params_x_dimension))
.def_readwrite("x_min", &fiction::operational_domain_params::x_min,
DOC(fiction_operational_domain_params_x_min))
.def_readwrite("x_max", &fiction::operational_domain_params::x_max,
DOC(fiction_operational_domain_params_x_max))
.def_readwrite("x_step", &fiction::operational_domain_params::x_step,
DOC(fiction_operational_domain_params_x_step))
.def_readwrite("y_dimension", &fiction::operational_domain_params::y_dimension,
DOC(fiction_operational_domain_params_y_dimension))
.def_readwrite("y_min", &fiction::operational_domain_params::y_min,
DOC(fiction_operational_domain_params_y_min))
.def_readwrite("y_max", &fiction::operational_domain_params::y_max,
DOC(fiction_operational_domain_params_y_max))
.def_readwrite("y_step", &fiction::operational_domain_params::y_step,
DOC(fiction_operational_domain_params_y_step))
.def_readwrite("bdl_params", &fiction::operational_domain_params::bdl_params,
DOC(fiction_operational_domain_params_bdl_params))

;

py::class_<fiction::operational_domain_stats>(m, "operational_domain_stats", DOC(fiction_operational_domain_stats))
.def(py::init<>())
.def_readwrite("time_total", &fiction::operational_domain_stats::time_total,
DOC(fiction_operational_domain_stats_duration))
.def_readwrite("num_simulator_invocations", &fiction::operational_domain_stats::num_simulator_invocations,
DOC(fiction_operational_domain_stats_num_simulator_invocations))
.def_readwrite("num_evaluated_parameter_combinations",
&fiction::operational_domain_stats::num_evaluated_parameter_combinations,
DOC(fiction_operational_domain_stats_num_evaluated_parameter_combinations))
.def_readwrite("num_operational_parameter_combinations",
&fiction::operational_domain_stats::num_operational_parameter_combinations,
DOC(fiction_operational_domain_stats_num_operational_parameter_combinations))
.def_readwrite("num_non_operational_parameter_combinations",
&fiction::operational_domain_stats::num_non_operational_parameter_combinations,
DOC(fiction_operational_domain_stats_num_non_operational_parameter_combinations))

;

// NOTE be careful with the order of the following calls! Python will resolve the first matching overload!

detail::operational_domain<py_charge_distribution_surface>(m);
}

} // namespace pyfiction

#endif // PYFICTION_OPERATIONAL_DOMAIN_HPP
4 changes: 3 additions & 1 deletion bindings/pyfiction/pyfiction.cpp
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Expand Up @@ -27,9 +27,10 @@
#include "pyfiction/algorithms/simulation/sidb/exhaustive_ground_state_simulation.hpp"
#include "pyfiction/algorithms/simulation/sidb/is_ground_state.hpp"
#include "pyfiction/algorithms/simulation/sidb/is_operational.hpp"
#include "pyfiction/algorithms/simulation/sidb/maximum_defect_influence_position_and_distance.hpp"
// #include "pyfiction/algorithms/simulation/sidb/maximum_defect_influence_position_and_distance.hpp"
#include "pyfiction/algorithms/simulation/sidb/minimum_energy.hpp"
#include "pyfiction/algorithms/simulation/sidb/occupation_probability_of_excited_states.hpp"
#include "pyfiction/algorithms/simulation/sidb/operational_domain.hpp"
#include "pyfiction/algorithms/simulation/sidb/quicksim.hpp"
#include "pyfiction/algorithms/simulation/sidb/sidb_charge_state.hpp"
#include "pyfiction/algorithms/simulation/sidb/sidb_simulation_engine.hpp"
Expand Down Expand Up @@ -99,6 +100,7 @@ PYBIND11_MODULE(pyfiction, m)
pyfiction::can_positive_charges_occur(m);
pyfiction::detect_bdl_pairs(m);
pyfiction::is_operational(m);
pyfiction::operational_domain(m);
// pyfiction::maximum_defect_influence_distance(m);
pyfiction::exhaustive_ground_state_simulation(m);
pyfiction::quicksim(m);
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16 changes: 16 additions & 0 deletions docs/algorithms/sidb_simulation.rst
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Expand Up @@ -230,6 +230,22 @@ Operational Domain Computation
:members:
.. autofunction:: fiction.pyfiction.is_operational

.. autoclass:: fiction.pyfiction.sweep_parameter
:members:
.. autoclass:: fiction.pyfiction.parameter_point
:members:
.. autoclass:: fiction.pyfiction.operational_domain
:members:
.. autoclass:: fiction.pyfiction.operational_domain_params
:members:
.. autoclass:: fiction.pyfiction.operational_domain_stats
:members:

.. autofunction:: fiction.pyfiction.operational_domain_grid_search
.. autofunction:: fiction.pyfiction.operational_domain_random_sampling
.. autofunction:: fiction.pyfiction.operational_domain_flood_fill
.. autofunction:: fiction.pyfiction.operational_domain_contour_tracing


Utility Functions
#################
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