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try to add new minerals to pyproposal
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Maximilian Sackel committed Oct 13, 2024
1 parent f7a6d7a commit 226f8d1
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Showing 4 changed files with 72 additions and 57 deletions.
4 changes: 2 additions & 2 deletions src/PROPOSAL/PROPOSAL/medium/Medium.h
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Original file line number Diff line number Diff line change
Expand Up @@ -388,7 +388,7 @@ enum Medium_Type {
} // namespace PROPOSAL

namespace PROPOSAL {
static const std::array<std::string, 19> Medium_Name = {
static const std::array<std::string, 37> Medium_Name = {
"water",
"waterpdg2001",
"waterpdg2020",
Expand Down Expand Up @@ -425,7 +425,7 @@ static const std::array<std::string, 19> Medium_Name = {
"magnetit",
"gypsum",
"cobaltite",
"linneit",
"linneit"
};
} // namespace PROPOSAL

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28 changes: 14 additions & 14 deletions src/PROPOSAL/detail/PROPOSAL/medium/Medium.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -724,20 +724,20 @@ Annite::Annite()
{
}

Paragonite::Paragonite()
: Medium("paragonite",
2.907, // massDensity
{
Components::Sodium(),
Components::Aluminium(2.0),
Components::Aluminium(),
Components::Silicon(3.0),
Components::Oxygen(10.0),
Components::Oxygen(2.0),
Components::Hydrogen(2.0),
})
{
}
// Paragonite::Paragonite()
// : Medium("paragonite",
// 2.907, // massDensity
// {
// Components::Sodium(),
// Components::Aluminium(2.0),
// Components::Aluminium(),
// Components::Silicon(3.0),
// Components::Oxygen(10.0),
// Components::Oxygen(2.0),
// Components::Hydrogen(2.0),
// })
// {
// }

Liebenbergite::Liebenbergite()
: Medium("liebenbergite",
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5 changes: 3 additions & 2 deletions src/pyPROPOSAL/detail/components.cxx
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Original file line number Diff line number Diff line change
Expand Up @@ -49,16 +49,17 @@ void init_components(py::module& m) {

py::class_<Component, std::shared_ptr<Component>>(
m_sub, "Component")
.def(py::init<std::string, double, double, double>(), py::arg("name"),
.def(py::init<std::string, double, double, double, double>(), py::arg("name"),
py::arg("charge"), py::arg("atomic_num"),
py::arg("atom_in_molecule"), R"pbdoc(
py::arg("atom_in_molecule"), py::arg("ionization_energy"), R"pbdoc(
Creating a new static component.
Args:
name (str): The name of component.
charge (float): Charge in units of Coulomb.
atomic_num (float): Atom number in periodic table.
atomic_in_molecule (float): Number of atoms in molecule.
ionization_energy (float): Ionization Energy of Atom.
)pbdoc")
.def("__str__", &py_print<Component>)
.def_property_readonly("name", &Component::GetName,
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92 changes: 53 additions & 39 deletions src/pyPROPOSAL/detail/medium.cxx
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Original file line number Diff line number Diff line change
@@ -1,20 +1,21 @@

#include "PROPOSAL/medium/Components.h"
#include "PROPOSAL/medium/Medium.h"
#include "PROPOSAL/medium/Components.h"
#include "pyPROPOSAL/pyBindings.h"

#define MEDIUM_DEF(module, cls) \
py::class_<cls, Medium, std::shared_ptr<cls>>(module, #cls) \
#define MEDIUM_DEF(module, cls) \
py::class_<cls, Medium, std::shared_ptr<cls>>(module, #cls) \
.def(py::init<>());

#define MEDIUM_DEF_namespace(module, cls, ns) \
py::class_<ns::cls, Medium, std::shared_ptr<ns::cls>>(module, #cls) \
#define MEDIUM_DEF_namespace(module, cls, ns) \
py::class_<ns::cls, Medium, std::shared_ptr<ns::cls>>(module, #cls) \
.def(py::init<>());

namespace py = pybind11;
using namespace PROPOSAL;

void init_medium(py::module& m) {
void init_medium(py::module& m)
{
py::module m_sub = m.def_submodule("medium");

m_sub.def("get_medium_for_hash", &Medium::GetMediumForHash);
Expand Down Expand Up @@ -65,46 +66,37 @@ void init_medium(py::module& m) {
)pbdoc")
.def("__str__", &py_print<Medium>)
// .def(py::init<>())
.def(py::init<
std::string, double, double, double, double, double,
double, double, double,
const std::vector<Component>&>(),
py::arg("name"), py::arg("I"), py::arg("C"),
py::arg("a"), py::arg("m"), py::arg("X0"), py::arg("X1"),
py::arg("d0"), py::arg("massDensity"), py::arg("components"))
.def(py::init<std::string, double, double, double, double, double,
double, double, double, const std::vector<Component>&>(),
py::arg("name"), py::arg("I"), py::arg("C"), py::arg("a"),
py::arg("m"), py::arg("X0"), py::arg("X1"), py::arg("d0"),
py::arg("massDensity"), py::arg("components"))
.def_property_readonly("sum_charge", &Medium::GetSumCharge,
R"pbdoc(Sum of charges of all nuclei.)pbdoc")
R"pbdoc(Sum of charges of all nuclei.)pbdoc")
.def_property_readonly("ratio_ZA", &Medium::GetZA,
R"pbdoc(Ratio of atomic and mass number.)pbdoc")
R"pbdoc(Ratio of atomic and mass number.)pbdoc")
.def_property_readonly("ionization_potential", &Medium::GetI,
R"pbdoc(Ionization potential in [eV])pbdoc")
.def_property_readonly(
"radiation_length",
(double (Medium::*)() const) & Medium::GetRadiationLength,
R"pbdoc(Ionization potential in [eV])pbdoc")
.def_property_readonly("radiation_length",
(double(Medium::*)() const) & Medium::GetRadiationLength,
R"pbdoc(Radiation length of the medium in [].)pbdoc")
.def_property_readonly(
"mass_density", &Medium::GetMassDensity,
.def_property_readonly("mass_density", &Medium::GetMassDensity,
R"pbdoc(Mass density of the medium in [g/cm3].)pbdoc")
.def_property_readonly(
"mol_density", &Medium::GetMolDensity,
.def_property_readonly("mol_density", &Medium::GetMolDensity,
R"pbdoc(Mol density of the medium in [#/cm3].)pbdoc")
.def_property_readonly(
"average_nucleon_weigth", &Medium::GetMM,
.def_property_readonly("average_nucleon_weigth", &Medium::GetMM,
R"pbdoc(Averaged component nucleon weights in [MeV])pbdoc")
.def_property_readonly("sum_nucleons", &Medium::GetSumNucleons,
R"pbdoc(Sum of nucleons.)pbdoc")
.def_property_readonly(
"num_components", &Medium::GetNumComponents,
R"pbdoc(Sum of nucleons.)pbdoc")
.def_property_readonly("num_components", &Medium::GetNumComponents,
R"pbdoc(Number of components preserved in the medium.)pbdoc")
.def_property_readonly(
"components", &Medium::GetComponents,
.def_property_readonly("components", &Medium::GetComponents,
R"pbdoc(List of components preserved in the medium.)pbdoc")
.def_property_readonly(
"name", &Medium::GetName,
.def_property_readonly("name", &Medium::GetName,
R"pbdoc(Internal name of the particle. Should be unique to prevent
undefined behaviour.)pbdoc")
.def_property_readonly("hash", &Medium::GetHash,
R"pbdoc(Get medium hash.)pbdoc");
.def_property_readonly(
"hash", &Medium::GetHash, R"pbdoc(Get medium hash.)pbdoc");

// define modules corresponding to PDG2001 and PDG2020 namespaces
py::module m_pdg01 = m_sub.def_submodule("PDG2001");
Expand All @@ -113,19 +105,21 @@ void init_medium(py::module& m) {
Prog. Theor. Exp. Phys. 2020, 083C01 (2020).
)pbdoc";
MEDIUM_DEF_namespace(m_pdg01, Water, PDG2001)
MEDIUM_DEF_namespace(m_pdg01, Ice, PDG2001)
MEDIUM_DEF_namespace(m_pdg01, Ice, PDG2001)

py::module m_pdg20 = m_sub.def_submodule("PDG2020");
py::module m_pdg20
= m_sub.def_submodule("PDG2020");
m_pdg20.doc() = R"pbdoc(
Medium implementations based on D.E. Groom et al. (Particle Data Group),
The European Physical Journal C15 (2000) 1 and 2001 off-year partial
update for the 2002 edition available on the PDG WWW pages (URL: http://pdg.lbl.gov/).
)pbdoc";
MEDIUM_DEF_namespace(m_pdg20, Water, PDG2020)
MEDIUM_DEF_namespace(m_pdg20, Ice, PDG2020)
MEDIUM_DEF_namespace(m_pdg20, Ice, PDG2020)

// define default media
m_sub.attr("Water") = m_pdg20.attr("Water");
// define default media
m_sub.attr("Water")
= m_pdg20.attr("Water");
m_sub.attr("Ice") = m_pdg20.attr("Ice");

MEDIUM_DEF(m_sub, Salt)
Expand All @@ -142,4 +136,24 @@ void init_medium(py::module& m) {
MEDIUM_DEF(m_sub, AntaresWater)
MEDIUM_DEF(m_sub, CascadiaBasinWater)
MEDIUM_DEF(m_sub, LiquidArgon)
MEDIUM_DEF(m_sub, Albit)
MEDIUM_DEF(m_sub, Anorthit)
MEDIUM_DEF(m_sub, Sanidine)
MEDIUM_DEF(m_sub, Anorthoclase)
MEDIUM_DEF(m_sub, Quartz)
MEDIUM_DEF(m_sub, Enstatite)
MEDIUM_DEF(m_sub, Ferrosilit)
MEDIUM_DEF(m_sub, Anthophyllit)
MEDIUM_DEF(m_sub, Phlogopite)
MEDIUM_DEF(m_sub, Annite)
MEDIUM_DEF(m_sub, Muscovite)
MEDIUM_DEF(m_sub, Paragonit)
MEDIUM_DEF(m_sub, Liebenbergite)
MEDIUM_DEF(m_sub, Kaolinite)
MEDIUM_DEF(m_sub, Calcit)
MEDIUM_DEF(m_sub, Dolomite)
MEDIUM_DEF(m_sub, Magnetit)
MEDIUM_DEF(m_sub, Gypsum)
MEDIUM_DEF(m_sub, Cobaltite)
MEDIUM_DEF(m_sub, Linneit)
}

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