StructureFactorCalculator.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/StructureFactorCalculator.h"
 
namespace Mantid::Geometry {
 
void StructureFactorCalculator::setCrystalStructure(const CrystalStructure &crystalStructure) {
  crystalStructureSetHook(crystalStructure);
}
 
double StructureFactorCalculator::getFSquared(const Kernel::V3D &hkl) const {
  StructureFactor sf = getF(hkl);
 
  return sf.real() * sf.real() + sf.imag() * sf.imag();
}
 
std::vector<StructureFactor> StructureFactorCalculator::getFs(const std::vector<Kernel::V3D> &hkls) const {
  std::vector<StructureFactor> structureFactors(hkls.size());
  using namespace std::placeholders;
  std::transform(hkls.begin(), hkls.end(), structureFactors.begin(),
                 std::bind(&StructureFactorCalculator::getF, this, _1));
 
  return structureFactors;
}
 
std::vector<double> StructureFactorCalculator::getFsSquared(const std::vector<Kernel::V3D> &hkls) const {
  std::vector<double> fSquareds(hkls.size());
  using namespace std::placeholders;
  std::transform(hkls.begin(), hkls.end(), fSquareds.begin(),
                 std::bind(&StructureFactorCalculator::getFSquared, this, _1));
 
  return fSquareds;
}
 
void StructureFactorCalculator::crystalStructureSetHook(const CrystalStructure &crystalStructure) {
  UNUSED_ARG(crystalStructure)
}
 
} // namespace Mantid::Geometry