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SortHKL.h
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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 {
/** Save a PeaksWorkspace to a Gsas-style ASCII .hkl file.
*
* @author Vickie Lynch, SNS
* @date 2012-01-20
*/
class MANTID_CRYSTAL_DLL SortHKL : public API::Algorithm {
public:
SortHKL();
~SortHKL() override;
/// Algorithm's name for identification
const std::string name() const override { return "SortHKL"; };
/// Summary of algorithms purpose
const std::string summary() const override {
return "Sorts a PeaksWorkspace by HKL. Averages intensities using point "
"group.";
}
/// Algorithm's version for identification
int version() const override { return 1; };
const std::vector<std::string> seeAlso() const override { return {"TransformHKL"}; }
/// Algorithm's category for identification
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);
/// Point Groups possible
std::vector<Mantid::Geometry::PointGroup_sptr> m_pointGroups;
/// Reflection conditions
std::vector<Mantid::Geometry::ReflectionCondition_sptr> m_refConds;
};
} // namespace Crystal
} // namespace Mantid