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PoldiCreatePeaksFromCell.h
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PoldiCreatePeaksFromCell.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 "MantidAPI/Algorithm.h"
#include "MantidSINQ/DllConfig.h"
#include "MantidGeometry/Crystal/CompositeBraggScatterer.h"
#include "MantidGeometry/Crystal/PointGroup.h"
#include "MantidGeometry/Crystal/SpaceGroup.h"
#include "MantidGeometry/Crystal/UnitCell.h"
namespace Mantid {
namespace Poldi {
/** PoldiCreatePeaksFromCell :
This algorithm creates a list of reflections with HKL and d-values
in the form of a TableWorkspace that can be converted to a
PoldiPeakCollection.
@author Michael Wedel, Paul Scherrer Institut - SINQ
@date 16/09/2014
*/
class MANTID_SINQ_DLL PoldiCreatePeaksFromCell : public API::Algorithm {
public:
const std::string name() const override;
int version() const override;
const std::vector<std::string> seeAlso() const override { return {"PoldiCreatePeaksFromFile"}; }
const std::string category() const override;
const std::string summary() const override;
std::map<std::string, std::string> validateInputs() override;
protected:
Geometry::SpaceGroup_const_sptr getSpaceGroup(const std::string &spaceGroupString) const;
double getDMaxValue(const Geometry::UnitCell &unitCell) const;
double getLargestDValue(const Geometry::UnitCell &unitCell) const;
Geometry::UnitCell getUnitCellFromProperties() const;
Geometry::UnitCell
getConstrainedUnitCell(const Geometry::UnitCell &unitCell, const Geometry::PointGroup::CrystalSystem &crystalSystem,
const Geometry::Group::CoordinateSystem &coordinateSystem = Geometry::Group::Orthogonal) const;
private:
void init() override;
void exec() override;
};
} // namespace Poldi
} // namespace Mantid