Atom.cpp

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2018 ISIS Rutherford Appleton Laboratory UKRI,
//   NScD Oak Ridge National Laboratory, European Spallation Source,
//   Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
// SPDX - License - Identifier: GPL - 3.0 +
#include "MantidKernel/Atom.h"
#include "MantidKernel/NeutronAtom.h"
#include "MantidKernel/PhysicalConstants.h"
#include <boost/python/class.hpp>
#include <boost/python/dict.hpp>
#include <boost/python/make_constructor.hpp>
#include <boost/python/make_function.hpp>
#include <boost/python/register_ptr_to_python.hpp>
 
using Mantid::PhysicalConstants::Atom;
using Mantid::PhysicalConstants::getAtom;
using namespace boost::python;
 
namespace {
dict neutron(const Atom &self) {
  dict retval;
  retval["coh_scatt_xs"] = self.neutron.coh_scatt_xs;
  retval["inc_scatt_xs"] = self.neutron.inc_scatt_xs;
  retval["tot_scatt_xs"] = self.neutron.tot_scatt_xs;
  retval["abs_xs"] = self.neutron.abs_scatt_xs;
 
  retval["coh_scatt_length_real"] = self.neutron.coh_scatt_length_real;
  retval["coh_scatt_length_img"] = self.neutron.coh_scatt_length_img;
  retval["inc_scatt_length_real"] = self.neutron.inc_scatt_length_real;
  retval["inc_scatt_length_img"] = self.neutron.inc_scatt_length_img;
 
  retval["tot_scatt_length"] = self.neutron.tot_scatt_length;
  retval["coh_scatt_length"] = self.neutron.coh_scatt_length;
  retval["inc_scatt_length"] = self.neutron.inc_scatt_length;
 
  return retval;
}
static std::shared_ptr<Atom> setAtom(const std::string &symbol, const uint16_t a_number = 0,
                                     const uint16_t z_number = 0) {
  if (z_number > 0) {
    Atom atom = getAtom(z_number, a_number);
    return std::shared_ptr<Atom>(new Atom(atom));
  }
  // Returns Hydrogen by default
  else if (symbol.empty()) {
    Atom atom = getAtom(1, 0);
    return std::shared_ptr<Atom>(new Atom(atom));
  } else {
    Atom atom = getAtom(symbol, a_number);
    return std::shared_ptr<Atom>(new Atom(atom));
  }
}
} // namespace
 
void export_Atom() {
  register_ptr_to_python<Atom *>();
  register_ptr_to_python<std::shared_ptr<Atom>>();
 
  class_<Atom, boost::noncopyable>("Atom", no_init) // No default constructor
      .def("__init__",
           make_constructor(&setAtom, default_call_policies(),
                            (arg("symbol") = "", arg("a_number") = 0, arg("z_number") = 0)),
           "Constructor for Atom class")
      .def_readonly("symbol", &Atom::symbol, "The element symbol of this atom")
      .def_readonly("z_number", &Atom::z_number, "The atomic number (number of protons) of this atom")
      .def_readonly("a_number", &Atom::a_number, "The mass number (number of nucleons) of this atom")
      .def_readonly("abundance", &Atom::abundance, "The abundance of this atom")
      .def_readonly("mass", &Atom::mass, "The relative atomic mass of this atom")
      .def_readonly("mass_density", &Atom::mass_density, "The mass density of this atom in g/cm^3")
      .def_readonly("number_density", &Atom::number_density, "The number density of this atom in cm^-3")
      .def("neutron", &neutron, arg("self"), "Neutron cross-section information for this atom");
}