SCDCalibratePanels2.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2020 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 "MantidCrystal/DllConfig.h"
#include "MantidDataObjects/PeaksWorkspace.h"
#include "MantidDataObjects/TableWorkspace.h"
 
#include <boost/container/flat_set.hpp>
#include <limits>
 
namespace Mantid {
namespace Crystal {
 
class MANTID_CRYSTAL_DLL SCDCalibratePanels2 : public Mantid::API::Algorithm {
public:
  const std::string name() const override { return "SCDCalibratePanels"; }
 
  const std::string summary() const override {
    return "Panel parameters and L1 are optimized to "
           "minimize errors between theoretical and actual q values for the "
           "peaks";
  }
 
  int version() const override { return 2; }
 
  const std::string category() const override { return "Crystal\\Corrections"; }
 
  const std::vector<std::string> seeAlso() const override { return {"CalculateUMatrix"}; }
 
private:
  void init() override;
 
  void exec() override;
 
  std::map<std::string, std::string> validateInputs() override;
 
  std::vector<double> captureTOF(const Mantid::API::IPeaksWorkspace_sptr &pws);
 
  void parseLatticeConstant(const Mantid::API::IPeaksWorkspace_sptr &pws);
 
  void updateUBMatrix(const Mantid::API::IPeaksWorkspace_sptr &pws);
 
  Mantid::API::IPeaksWorkspace_sptr removeUnindexedPeaks(const Mantid::API::IPeaksWorkspace_sptr &pws);
 
  void getBankNames(const Mantid::API::IPeaksWorkspace_sptr &pws);
 
  void optimizeT0(Mantid::API::IPeaksWorkspace_sptr pws, Mantid::API::IPeaksWorkspace_sptr pws_original);
 
  void optimizeL1(Mantid::API::IPeaksWorkspace_sptr pws, Mantid::API::IPeaksWorkspace_sptr pws_original);
 
  void optimizeBanks(Mantid::API::IPeaksWorkspace_sptr pws, const Mantid::API::IPeaksWorkspace_sptr &pws_original,
                     const bool &docalibsize, const double &sizesearchradius, const bool &fixdetxyratio);
 
  void optimizeSamplePos(Mantid::API::IPeaksWorkspace_sptr pws, Mantid::API::IPeaksWorkspace_sptr pws_original);
 
  Mantid::API::IPeaksWorkspace_sptr selectPeaksByBankName(const Mantid::API::IPeaksWorkspace_sptr &pws,
                                                          const std::string &bankname, const std::string &outputwsn);
 
  Mantid::API::MatrixWorkspace_sptr getIdealQSampleAsHistogram1D(const Mantid::API::IPeaksWorkspace_sptr &pws);
 
  void adjustComponent(double dx, double dy, double dz, double drx, double dry, double drz, double scalex,
                       double scaley, const std::string &cmptName, Mantid::API::IPeaksWorkspace_sptr &pws);
 
  Mantid::API::ITableWorkspace_sptr generateCalibrationTable(std::shared_ptr<Geometry::Instrument> &instrument,
                                                             const Geometry::ParameterMap &pmap);
 
  void saveXmlFile(const std::string &FileName, const boost::container::flat_set<std::string> &AllBankNames,
                   std::shared_ptr<Geometry::Instrument> &instrument, const Geometry::ParameterMap &pmap);
 
  void saveIsawDetCal(const std::string &filename, boost::container::flat_set<std::string> &AllBankName,
                      std::shared_ptr<Geometry::Instrument> &instrument, double T0);
 
  void saveCalibrationTable(const std::string &FileName, Mantid::API::ITableWorkspace_sptr &tws);
 
  void profileL1(Mantid::API::IPeaksWorkspace_sptr &pws, Mantid::API::IPeaksWorkspace_sptr pws_original);
  void profileBanks(Mantid::API::IPeaksWorkspace_sptr &pws, const Mantid::API::IPeaksWorkspace_sptr &pws_original);
  void profileT0(Mantid::API::IPeaksWorkspace_sptr &pws, Mantid::API::IPeaksWorkspace_sptr pws_original);
  void profileL1T0(Mantid::API::IPeaksWorkspace_sptr &pws, Mantid::API::IPeaksWorkspace_sptr pws_original);
 
  std::pair<double, double> getRectangularDetectorScaleFactors(std::shared_ptr<Geometry::Instrument> &instrument,
                                                               const std::string &bankname,
                                                               const Geometry::ParameterMap &pmap);
 
  double m_a, m_b, m_c, m_alpha, m_beta, m_gamma;
  double m_T0 = 0.0;
  bool LOGCHILDALG{true};
  int maxFitIterations{500};
  const int MINIMUM_PEAKS_PER_BANK{6};
  std::string mCalibBankName{""};
  const double PI{3.1415926535897932384626433832795028841971693993751058209};
  static constexpr double Tolerance = std::numeric_limits<double>::epsilon();
 
  // Column names and types
  const std::vector<std::string> calibrationTableColumnNames{
      "ComponentName",    "Xposition",        "Yposition",     "Zposition", "XdirectionCosine",
      "YdirectionCosine", "ZdirectionCosine", "RotationAngle", "ScaleX",    "ScaleY"};
  const std::vector<std::string> calibrationTableColumnTypes{"str",    "double", "double", "double", "double",
                                                             "double", "double", "double", "double", "double"};
 
  boost::container::flat_set<std::string> m_BankNames;
  Mantid::API::ITableWorkspace_sptr mCaliTable;
};
 
} // namespace Crystal
} // namespace Mantid