IsotropicAtomBraggScatterer.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2014 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/BraggScattererInCrystalStructure.h"
#include "MantidGeometry/Crystal/UnitCell.h"
#include "MantidKernel/NeutronAtom.h"
 
namespace Mantid {
namespace Geometry {
 
class IsotropicAtomBraggScatterer;
 
using IsotropicAtomBraggScatterer_sptr = std::shared_ptr<IsotropicAtomBraggScatterer>;
 
class MANTID_GEOMETRY_DLL IsotropicAtomBraggScatterer : public BraggScattererInCrystalStructure {
public:
  IsotropicAtomBraggScatterer();
 
  std::string name() const override { return "IsotropicAtomBraggScatterer"; }
  BraggScatterer_sptr clone() const override;
 
  std::string getElement() const;
  PhysicalConstants::NeutronAtom getNeutronAtom() const;
 
  double getOccupancy() const;
  double getU() const;
 
  StructureFactor calculateStructureFactor(const Kernel::V3D &hkl) const override;
 
protected:
  void setElement(const std::string &element);
 
  void declareScattererProperties() override;
  void afterScattererPropertySet(const std::string &propertyName) override;
 
  double getDebyeWallerFactor(const Kernel::V3D &hkl) const;
  double getScatteringLength() const;
 
  PhysicalConstants::NeutronAtom m_atom;
  std::string m_label;
};
 
using IsotropicAtomBraggScatterer_sptr = std::shared_ptr<IsotropicAtomBraggScatterer>;
 
class MANTID_GEOMETRY_DLL IsotropicAtomBraggScattererParser {
public:
  IsotropicAtomBraggScattererParser(std::string scattererString);
 
  std::vector<BraggScatterer_sptr> operator()() const;
 
private:
  BraggScatterer_sptr getScatterer(const std::string &singleScatterer) const;
  std::vector<std::string> getCleanScattererTokens(const std::vector<std::string> &tokens) const;
 
  std::string m_scattererString;
};
 
MANTID_GEOMETRY_DLL std::string getIsotropicAtomBraggScattererString(const BraggScatterer_sptr &scatterer);
 
} // namespace Geometry
} // namespace Mantid