CrystalStructure.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 "MantidGeometry/Crystal/CrystalStructure.h"
#include "MantidGeometry/Crystal/IsotropicAtomBraggScatterer.h"
#include <boost/algorithm/string/join.hpp>
#include <boost/python/class.hpp>
#include <boost/python/make_constructor.hpp>
#include <boost/python/register_ptr_to_python.hpp>
 
using namespace Mantid::Geometry;
using namespace Mantid::Kernel;
using namespace boost::python;
 
namespace {
SpaceGroup_sptr getSpaceGroup(const CrystalStructure &self) {
  return std::const_pointer_cast<SpaceGroup>(self.spaceGroup());
}
 
std::vector<std::string> getScatterers(const CrystalStructure &self) {
  auto scatterers = self.getScatterers();
 
  std::vector<std::string> scattererStrings;
  scattererStrings.reserve(scatterers->nScatterers());
 
  for (size_t i = 0; i < scatterers->nScatterers(); ++i) {
    scattererStrings.emplace_back(getIsotropicAtomBraggScattererString(scatterers->getScatterer(i)));
  }
 
  return scattererStrings;
}
 
std::string __str__implementation(const CrystalStructure &self) {
  std::stringstream ss;
  ss << "Crystal structure with:\n";
  ss << "Unit cell:";
 
  const auto cell = self.cell();
  ss << " a = " << cell.a();
  ss << " b = " << cell.b();
  ss << " c = " << cell.c();
 
  ss << " alpha = " << cell.alpha();
  ss << " beta = " << cell.beta();
  ss << " gamma = " << cell.gamma();
 
  ss << "\n";
 
  ss << "Centering: " << self.centering()->getName() << "\n";
  ss << "Space Group: " << self.spaceGroup()->hmSymbol() << "\n";
  ss << "Scatterers: " << boost::algorithm::join(getScatterers(self), ", ");
 
  return ss.str();
}
 
std::string __repr__implementation(const CrystalStructure &self) {
  std::stringstream ss;
  ss << "CrystalStructure(\"";
 
  const auto cell = self.cell();
 
  ss << cell.a() << " ";
  ss << cell.b() << " ";
  ss << cell.c() << " ";
 
  ss << cell.alpha() << " ";
  ss << cell.beta() << " ";
  ss << cell.gamma();
  ss << "\", ";
 
  ss << "\"" << self.spaceGroup()->hmSymbol() << "\", ";
  ss << "\"" << boost::algorithm::join(getScatterers(self), "; ") << "\"";
 
  ss << ")";
 
  return ss.str();
}
} // namespace
 
void export_CrystalStructure() {
  class_<CrystalStructure>("CrystalStructure", no_init)
      .def(init<const std::string &, const std::string &, const std::string &>(
          (arg("unitCell"), arg("spaceGroup"), arg("scatterers"))))
      .def("getUnitCell", &CrystalStructure::cell, arg("self"))
      .def("getSpaceGroup", &getSpaceGroup, arg("self"))
      .def("getScatterers", &getScatterers, arg("self"))
      .def("__str__", &__str__implementation)
      .def("__repr__", &__repr__implementation);
}