SortHKL.h

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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 +
#pragma once
 
#include "MantidAPI/Algorithm.h"
#include "MantidAPI/IPeaksWorkspace_fwd.h"
#include "MantidAPI/ITableWorkspace_fwd.h"
 
#include "MantidCrystal/PeakStatisticsTools.h"
 
#include "MantidDataObjects/Peak.h"
#include "MantidDataObjects/PeaksWorkspace.h"
 
#include "MantidGeometry/Crystal/PointGroup.h"
#include "MantidGeometry/Crystal/ReflectionCondition.h"
#include "MantidGeometry/Crystal/UnitCell.h"
 
#include "MantidKernel/V3D.h"
 
namespace Mantid {
namespace Crystal {
 
class MANTID_CRYSTAL_DLL SortHKL final : public API::Algorithm {
public:
  SortHKL();
  ~SortHKL() override;
 
  const std::string name() const override { return "SortHKL"; };
  const std::string summary() const override {
    return "Sorts a PeaksWorkspace by HKL. Averages intensities using point "
           "group.";
  }
 
  int version() const override { return 1; };
  const std::vector<std::string> seeAlso() const override { return {"TransformHKL"}; }
  const std::string category() const override { return R"(Crystal\Peaks;DataHandling\Text;Utility\Sorting)"; }
 
private:
  void init() override;
  void exec() override;
 
  std::vector<DataObjects::Peak> getNonZeroPeaks(const std::vector<DataObjects::Peak> &inputPeaks) const;
 
  PeakStatisticsTools::UniqueReflectionCollection getUniqueReflections(const std::vector<DataObjects::Peak> &peaks,
                                                                       const Geometry::UnitCell &cell) const;
 
  Geometry::ReflectionCondition_sptr getCentering() const;
  Geometry::PointGroup_sptr getPointgroup() const;
 
  std::pair<double, double> getDLimits(const std::vector<DataObjects::Peak> &peaks,
                                       const Geometry::UnitCell &cell) const;
 
  API::ITableWorkspace_sptr getStatisticsTable(const std::string &name) const;
  void insertStatisticsIntoTable(const API::ITableWorkspace_sptr &table,
                                 const PeakStatisticsTools::PeaksStatistics &statistics) const;
 
  DataObjects::PeaksWorkspace_sptr
  getOutputPeaksWorkspace(const DataObjects::PeaksWorkspace_sptr &inputPeaksWorkspace) const;
 
  void sortOutputPeaksByHKL(const API::IPeaksWorkspace_sptr &outputPeaksWorkspace);
 
  std::vector<Mantid::Geometry::PointGroup_sptr> m_pointGroups;
 
  std::vector<Mantid::Geometry::ReflectionCondition_sptr> m_refConds;
};
 
} // namespace Crystal
} // namespace Mantid