SpaceGroup.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/SpaceGroup.h"
#include "MantidGeometry/Crystal/Group.h"
#include "MantidPythonInterface/core/Converters/PyObjectToV3D.h"
#include "MantidPythonInterface/core/GetPointer.h"
 
#include <boost/python/class.hpp>
#include <boost/python/enum.hpp>
#include <boost/python/list.hpp>
#include <boost/python/operators.hpp>
#include <boost/python/register_ptr_to_python.hpp>
#include <boost/python/scope.hpp>
#include <boost/python/self.hpp>
 
using Mantid::Geometry::Group;
using Mantid::Geometry::SpaceGroup;
using namespace boost::python;
 
GET_POINTER_SPECIALIZATION(SpaceGroup)
 
namespace //<unnamed>
{
using namespace Mantid::PythonInterface;
 
boost::python::list getEquivalentPositions(const SpaceGroup &self, const object &point) {
  const auto &equivalents = self.getEquivalentPositions(Converters::PyObjectToV3D(point)());
 
  boost::python::list pythonEquivalents;
  for (const auto &equivalent : equivalents) {
    pythonEquivalents.append(equivalent);
  }
 
  return pythonEquivalents;
}
 
bool isAllowedReflection(const SpaceGroup &self, const object &hkl) {
  const auto &hklV3d = Converters::PyObjectToV3D(hkl)();
 
  return self.isAllowedReflection(hklV3d);
}
 
Mantid::Geometry::Group_sptr getSiteSymmetryGroup(const SpaceGroup &self, const object &position) {
  const auto &posV3d = Converters::PyObjectToV3D(position)();
  return std::const_pointer_cast<Group>(self.getSiteSymmetryGroup(posV3d));
}
 
std::string __repr__implementation(const SpaceGroup &self) {
  std::stringstream ss;
  ss << "SpaceGroupFactory.createSpaceGroup(\"";
  ss << self.hmSymbol();
  ss << "\")";
  return ss.str();
}
} // namespace
 
void export_SpaceGroup() {
  register_ptr_to_python<std::shared_ptr<SpaceGroup>>();
 
  class_<SpaceGroup, boost::noncopyable, bases<Group>>("SpaceGroup", no_init)
      .def("getNumber", &SpaceGroup::number, arg("self"))
      .def("getHMSymbol", &SpaceGroup::hmSymbol, arg("self"))
      .def("getEquivalentPositions", &getEquivalentPositions, (arg("self"), arg("point")),
           "Returns an array with all symmetry equivalents of the supplied "
           "HKL.")
      .def("isAllowedReflection", &isAllowedReflection, (arg("self"), arg("hkl")),
           "Returns True if the supplied reflection is allowed with respect to "
           "space group symmetry operations.")
      .def("isAllowedUnitCell", &SpaceGroup::isAllowedUnitCell, (arg("self"), arg("cell")),
           "Returns true if the metric of the cell "
           "is compatible with the space group.")
      .def("getPointGroup", &SpaceGroup::getPointGroup, arg("self"), "Returns the point group of the space group.")
      .def("getSiteSymmetryGroup", &getSiteSymmetryGroup, (arg("self"), arg("position")),
           "Returns the site symmetry group for supplied point coordinates.")
      .def(str(self))
      .def("__repr__", &__repr__implementation);
}