ReflectionGenerator.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2015 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 +
#pragma once
 
#include "MantidGeometry/Crystal/CrystalStructure.h"
#include "MantidGeometry/Crystal/HKLFilter.h"
#include "MantidGeometry/Crystal/StructureFactorCalculator.h"
#include "MantidGeometry/DllConfig.h"
 
namespace Mantid {
namespace Geometry {
 
enum struct ReflectionConditionFilter { None, Centering, SpaceGroup, StructureFactor };
 
class MANTID_GEOMETRY_DLL ReflectionGenerator {
public:
  ReflectionGenerator(CrystalStructure crystalStructure,
                      ReflectionConditionFilter defaultFilter = ReflectionConditionFilter::SpaceGroup);
 
  const CrystalStructure &getCrystalStructure() const;
 
  HKLFilter_const_sptr getDRangeFilter(double dMin, double dMax) const;
  HKLFilter_const_sptr getReflectionConditionFilter(ReflectionConditionFilter filter) const;
 
  std::vector<Kernel::V3D> getHKLs(double dMin, double dMax) const;
  std::vector<Kernel::V3D> getHKLs(double dMin, double dMax,
                                   const HKLFilter_const_sptr &reflectionConditionFilter) const;
 
  std::vector<Kernel::V3D> getUniqueHKLs(double dMin, double dMax) const;
  std::vector<Kernel::V3D> getUniqueHKLs(double dMin, double dMax,
                                         const HKLFilter_const_sptr &reflectionConditionFilter) const;
 
  std::vector<double> getDValues(const std::vector<Kernel::V3D> &hkls) const;
  std::vector<double> getFsSquared(const std::vector<Kernel::V3D> &hkls) const;
 
private:
  CrystalStructure m_crystalStructure;
  StructureFactorCalculator_sptr m_sfCalculator;
  HKLFilter_const_sptr m_defaultHKLFilter;
};
 
} // namespace Geometry
} // namespace Mantid