PawleyFit.h

Go to the documentation of this file.

// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2015 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/ITableWorkspace_fwd.h"
#include "MantidAPI/TableRow.h"
#include "MantidCurveFitting/Functions/PawleyFunction.h"
#include "MantidKernel/System.h"
#include "MantidKernel/Unit.h"
 
namespace Mantid {
namespace CurveFitting {
namespace Algorithms {
 
struct MANTID_CURVEFITTING_DLL V3DFromHKLColumnExtractor {
  Kernel::V3D operator()(const API::Column_const_sptr &hklColumn, size_t i) const;
 
protected:
  Kernel::V3D getHKLFromV3DColumn(const API::Column_const_sptr &hklColumn, size_t i) const;
  Kernel::V3D getHKLFromStringColumn(const API::Column_const_sptr &hklColumn, size_t i) const;
 
  Kernel::V3D getHKLFromString(const std::string &hklString) const;
};
 
class MANTID_CURVEFITTING_DLL PawleyFit : public API::Algorithm {
public:
  PawleyFit();
  virtual ~PawleyFit() = default;
  const std::string name() const override { return "PawleyFit"; }
  int version() const override { return 1; }
  const std::vector<std::string> seeAlso() const override { return {"PoldiPeakSearch"}; }
  const std::string summary() const override;
  const std::string category() const override { return "Diffraction\\Fitting"; }
 
protected:
  double getTransformedCenter(double d, const Kernel::Unit_sptr &unit) const;
 
  void addHKLsToFunction(Functions::PawleyFunction_sptr &pawleyFn, const API::ITableWorkspace_sptr &tableWs,
                         const Kernel::Unit_sptr &unit, double startX, double endX) const;
 
  API::ITableWorkspace_sptr getLatticeFromFunction(const Functions::PawleyFunction_sptr &pawleyFn) const;
  API::ITableWorkspace_sptr getPeakParametersFromFunction(const Functions::PawleyFunction_sptr &pawleyFn) const;
 
  API::IFunction_sptr getCompositeFunction(const Functions::PawleyFunction_sptr &pawleyFn) const;
 
  void init() override;
  void exec() override;
 
  Kernel::Unit_sptr m_dUnit;
};
 
} // namespace Algorithms
} // namespace CurveFitting
} // namespace Mantid