MzCalibrationTof2MzConverter.h

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// Copyright (c) 2002-present, OpenMS Inc. -- EKU Tuebingen, ETH Zurich, and FU Berlin
// SPDX-License-Identifier: BSD-3-Clause
 
#pragma once
 
#include <OpenMS/config.h>
 
#ifdef WITH_OPENTIMS
 
#include <OpenMS/OpenMSConfig.h>
#include <opentims++/tof2mz_converter.h>
#include <array>
#include <cstdint>
#include <memory>
#include <string>
#include <vector>
 
namespace OpenMS
{
 
  class OPENMS_DLLAPI MzCalibrationTof2MzConverter : public Tof2MzConverter
  {
  public:
    struct Correction
    {
      double low = 0.0;  
      double high = 0.0; 
      int n = 0;         
      std::array<double, 7> coefficients{}; 
    };
 
    struct Calibration
    {
      int model_type = 0;
      double digitizer_timebase = 0.0;
      double digitizer_delay = 0.0;
      double t1 = 0.0; 
      double t2 = 0.0; 
      double dc1 = 0.0; 
      double dc2 = 0.0; 
      double c0 = 0.0, c1 = 0.0, c2 = 0.0, c3 = 0.0, c4 = 0.0;
      Correction correction; 
    };
 
    struct FrameModel
    {
      double timebase = 0.0;
      double delay = 0.0;
      double c0 = 0.0;
      double b = 0.0;  
      double c2 = 0.0; 
      double c3 = 0.0;
      double c4 = 0.0;
      Correction correction; 
    };
 
    static FrameModel makeFrameModel(const Calibration& cal, double frame_t1, double frame_t2);
 
    explicit MzCalibrationTof2MzConverter(std::vector<FrameModel> frame_models, std::string description = "");
 
    void convert(uint32_t frame_id, double* mzs, const double* tofs, uint32_t size) override;
    void convert(uint32_t frame_id, double* mzs, const uint32_t* tofs, uint32_t size) override;
    void inverse_convert(uint32_t frame_id, uint32_t* tofs, const double* mzs, uint32_t size) override;
 
    std::string description() override;
 
    static double tofToMz(const FrameModel& m, double tof_index);
 
    static uint32_t mzToTof(const FrameModel& m, double mz);
 
  private:
    std::vector<FrameModel> frame_models_; 
    std::string description_;
 
    const FrameModel& getModel(uint32_t frame_id) const;
  };
 
  OPENMS_DLLAPI std::unique_ptr<Tof2MzConverter> tryCreateMzCalibrationConverter(
    const std::string& tims_dir_path);
 
} // namespace OpenMS
 
#endif // WITH_OPENTIMS