RationalScan2ImConverter.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++/scan2inv_ion_mobility_converter.h>
#include <cstdint>
#include <string>
#include <unordered_map>
#include <vector>
 
namespace OpenMS
{
 
  class OPENMS_DLLAPI RationalScan2ImConverter : public Scan2InvIonMobilityConverter
  {
  public:
    struct Coefficients
    {
      double c0, c1, c2, c3, c4, c5, c6, c7, c8, c9;
      // c5, c8, c9: stored but unused in ModelType=2. No public documentation
      // assigns them meaning. Retained for forward compatibility.
    };
 
    RationalScan2ImConverter(
      std::unordered_map<uint32_t, Coefficients> calibrations,
      std::vector<uint32_t> frame_to_cal);
 
    void convert(uint32_t frame_id, double* inv_ion_mobilities,
                 const double* scans, uint32_t size) override;
    void convert(uint32_t frame_id, double* inv_ion_mobilities,
                 const uint32_t* scans, uint32_t size) override;
    void inverse_convert(uint32_t frame_id, uint32_t* scans,
                         const double* inv_ion_mobilities, uint32_t size) override;
 
    std::string description() const override;
 
  private:
    std::unordered_map<uint32_t, Coefficients> calibrations_;
    std::vector<uint32_t> frame_to_cal_;  
 
    const Coefficients& getCalibration(uint32_t frame_id) const;
 
    static double applyFormula(const Coefficients& c, double scan);
 
    static double invertFormula(const Coefficients& c, double inv_k0);
  };
 
  OPENMS_DLLAPI std::unique_ptr<Scan2InvIonMobilityConverter> tryCreateRationalConverter(
    const std::string& tims_dir_path);
 
} // namespace OpenMS
 
#endif // WITH_OPENTIMS