SaveGSASInstrumentFile.h

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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2013 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 "MantidDataHandling/DllConfig.h"
#include "MantidDataObjects/TableWorkspace.h"
#include "MantidKernel/System.h"
 
namespace Mantid {
namespace DataHandling {
 
class ChopperConfiguration;
 
class MANTID_DATAHANDLING_DLL SaveGSASInstrumentFile final : public API::Algorithm {
public:
  SaveGSASInstrumentFile();
  const std::string name() const override { return "SaveGSASInstrumentFile"; }
  const std::string summary() const override {
    return "Generate a GSAS instrument file from either a table workspace "
           "containing profile parameters or a Fullprof's instrument "
           "resolution file (.irf file). ";
  }
 
  int version() const override { return (1); }
  const std::vector<std::string> seeAlso() const override { return {"LoadGSASInstrumentFile", "SaveGSS"}; }
  const std::string category() const override { return "Diffraction\\DataHandling"; }
 
private:
  void init() override;
  void exec() override;
 
  void processProperties();
 
  void initConstants(const std::map<unsigned int, std::map<std::string, double>> &profmap);
 
  std::shared_ptr<ChopperConfiguration>
  setupInstrumentConstants(const std::map<unsigned int, std::map<std::string, double>> &profmap);
 
  std::shared_ptr<ChopperConfiguration> setupPG3Constants(int intfrequency);
  std::shared_ptr<ChopperConfiguration> setupNOMConstants(int intfrequency);
 
  void parseProfileTableWorkspace(const API::ITableWorkspace_sptr &ws,
                                  std::map<unsigned int, std::map<std::string, double>> &profilemap);
 
  void convertToGSAS(const std::vector<unsigned int> &outputbankids, const std::string &gsasinstrfilename,
                     const std::map<unsigned int, std::map<std::string, double>> &bankprofilemap);
 
  void buildGSASTabulatedProfile(const std::map<unsigned int, std::map<std::string, double>> &bankprofilemap,
                                 unsigned int bankid);
 
  void writePRMHeader(const std::vector<unsigned int> &banks, const std::string &prmfilename);
 
  void writePRMSingleBank(const std::map<unsigned int, std::map<std::string, double>> &bankprofilemap,
                          unsigned int bankid, const std::string &prmfilename);
 
  double calL2FromDtt1(double difc, double L1, double twotheta);
 
  double calTOF(double n, double ep, double eq, double er, double tp, double tq, double tr, double dsp);
 
  double aaba(double n, double ea1, double ea2, double ta1, double ta2, double dsp);
 
  double getValueFromMap(const std::map<std::string, double> &profilemap, const std::string &parname);
 
  double getProfileParameterValue(const std::map<std::string, double> &profilemap, const std::string &paramname);
 
  void loadFullprofResolutionFile(const std::string &irffilename);
 
  double calDspRange(double dtt1, double zero, double tof);
 
  // TODO Replace it with gsl's erfc()
  double erfc(double xx);
 
  API::ITableWorkspace_sptr m_inpWS;
  // DataObjects::TableWorkspace_sptr m_inpWS;
 
  std::string m_instrument;
  double m_L1;
  double m_L2;
  double m_2theta;
  int m_frequency;
  std::string m_id_line;
  std::string m_sample;
 
  std::vector<unsigned int> m_vecBankID2File;
 
  std::string m_gsasFileName;
 
  std::shared_ptr<ChopperConfiguration> m_configuration;
 
  std::map<unsigned int, std::map<std::string, double>> m_profileMap;
 
  //
  std::vector<double> m_gdsp;
  std::vector<double> m_gdt;
  std::vector<double> m_galpha;
  std::vector<double> m_gbeta;
 
  std::map<unsigned int, double> m_bank_mndsp;
  std::map<unsigned int, double> m_bank_mxtof;
};
 
} // namespace DataHandling
} // namespace Mantid