CrystalStructure.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/CompositeBraggScatterer.h"
#include "MantidGeometry/Crystal/HKLFilter.h"
#include "MantidGeometry/Crystal/PointGroup.h"
#include "MantidGeometry/Crystal/PointGroupFactory.h"
#include "MantidGeometry/Crystal/ReflectionCondition.h"
#include "MantidGeometry/Crystal/SpaceGroup.h"
#include "MantidGeometry/Crystal/UnitCell.h"
#include "MantidKernel/System.h"
 
#include <memory>
 
namespace Mantid {
namespace Geometry {
 
// Forward declaration
class StructureFactorCalculator;
 
class MANTID_GEOMETRY_DLL CrystalStructure {
public:
  CrystalStructure(const UnitCell &unitCell, const SpaceGroup_const_sptr &spaceGroup,
                   const CompositeBraggScatterer_sptr &scatterers);
 
  CrystalStructure(const std::string &unitCellString, const std::string &spaceGroupString,
                   const std::string &scattererString);
 
  UnitCell cell() const;
  void setCell(const UnitCell &cell);
 
  SpaceGroup_const_sptr spaceGroup() const;
  void setSpaceGroup(const SpaceGroup_const_sptr &spaceGroup);
 
  ReflectionCondition_sptr centering() const { return m_centering; }
 
  CompositeBraggScatterer_sptr getScatterers() const;
  void setScatterers(const CompositeBraggScatterer_sptr &scatterers);
  void addScatterers(const CompositeBraggScatterer_sptr &scatterers);
 
protected:
  void assignUnitCellToScatterers(const UnitCell &unitCell);
 
  void setReflectionConditionFromSpaceGroup(const SpaceGroup_const_sptr &spaceGroup);
 
  void initializeScatterers();
 
  UnitCell m_cell;
  SpaceGroup_const_sptr m_spaceGroup;
  ReflectionCondition_sptr m_centering;
  CompositeBraggScatterer_sptr m_scatterers;
};
 
using CrystalStructure_sptr = std::shared_ptr<CrystalStructure>;
 
} // namespace Geometry
} // namespace Mantid