StructureFactorCalculator.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/DllConfig.h"
 
namespace Mantid {
namespace Geometry {
 
class MANTID_GEOMETRY_DLL StructureFactorCalculator {
public:
  virtual ~StructureFactorCalculator() = default;
 
  void setCrystalStructure(const CrystalStructure &crystalStructure);
 
  virtual StructureFactor getF(const Kernel::V3D &hkl) const = 0;
  virtual double getFSquared(const Kernel::V3D &hkl) const;
 
  virtual std::vector<StructureFactor> getFs(const std::vector<Kernel::V3D> &hkls) const;
  virtual std::vector<double> getFsSquared(const std::vector<Kernel::V3D> &hkls) const;
 
protected:
  virtual void crystalStructureSetHook(const CrystalStructure &crystalStructure);
};
 
using StructureFactorCalculator_sptr = std::shared_ptr<StructureFactorCalculator>;
 
namespace StructureFactorCalculatorFactory {
template <typename T> StructureFactorCalculator_sptr create(const CrystalStructure &crystalStructure) {
  std::shared_ptr<T> calculator = std::make_shared<T>();
  calculator->setCrystalStructure(crystalStructure);
 
  return calculator;
}
} // namespace StructureFactorCalculatorFactory
 
} // namespace Geometry
} // namespace Mantid