StructureFactorCalculatorSummation.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/StructureFactorCalculatorSummation.h"
#include "MantidGeometry/Crystal/BraggScattererInCrystalStructure.h"
 
#include <iomanip>
 
namespace Mantid::Geometry {
 
using namespace Kernel;
 
StructureFactorCalculatorSummation::StructureFactorCalculatorSummation()
    : StructureFactorCalculator(), m_unitCellScatterers(CompositeBraggScatterer::create()) {}
 
StructureFactor StructureFactorCalculatorSummation::getF(const Kernel::V3D &hkl) const {
  return m_unitCellScatterers->calculateStructureFactor(hkl);
}
 
void StructureFactorCalculatorSummation::crystalStructureSetHook(const CrystalStructure &crystalStructure) {
  updateUnitCellScatterers(crystalStructure);
}
 
void StructureFactorCalculatorSummation::updateUnitCellScatterers(const CrystalStructure &crystalStructure) {
  m_unitCellScatterers->removeAllScatterers();
 
  CompositeBraggScatterer_sptr scatterersInAsymmetricUnit = crystalStructure.getScatterers();
  SpaceGroup_const_sptr spaceGroup = crystalStructure.spaceGroup();
 
  if (spaceGroup) {
    std::vector<BraggScatterer_sptr> braggScatterers;
    braggScatterers.reserve(scatterersInAsymmetricUnit->nScatterers() * spaceGroup->order());
 
    for (size_t i = 0; i < scatterersInAsymmetricUnit->nScatterers(); ++i) {
      BraggScattererInCrystalStructure_sptr current =
          std::dynamic_pointer_cast<BraggScattererInCrystalStructure>(scatterersInAsymmetricUnit->getScatterer(i));
 
      if (current) {
        std::vector<V3D> positions = spaceGroup->getEquivalentPositions(current->getPosition());
 
        for (auto &position : positions) {
          BraggScatterer_sptr clone = current->clone();
          clone->setProperty("Position", getV3DasString(position));
 
          braggScatterers.emplace_back(clone);
        }
      }
    }
 
    m_unitCellScatterers->setScatterers(braggScatterers);
  }
}
 
std::string StructureFactorCalculatorSummation::getV3DasString(const V3D &point) const {
  std::ostringstream posStream;
  posStream << std::setprecision(17);
  posStream << point;
 
  return posStream.str();
}
 
} // namespace Mantid::Geometry