Method train

src/openms/source/FILTERING/CALIBRATION/MZTrafoModel.cpp:123–154

  }

  bool MZTrafoModel::train( const CalibrationData& cd, MODELTYPE md, bool use_RANSAC, double rt_left /*= -std::numeric_limits<double>::max()*/, double rt_right /*= std::numeric_limits<double>::max() */ )
  {
    std::vector<double> obs_mz;
    std::vector<double> theo_mz;
    std::vector<double> weights;
    const CalibrationData* p_cd;
    CalibrationData cdm;
    Size i, ie; // CalibrationData's start-to-end interval
    if (cd.getNrOfGroups() > 0) // we have lock mass traces
    { // this is extra work, since we need to collect peak groups and compute the median
      cdm = cd.median(rt_left, rt_right);
      p_cd = &cdm;
      i = 0;
      ie = cdm.size();
    }
    else
    {
      i = std::distance(cd.begin(), lower_bound(cd.begin(), cd.end(), rt_left, RichPeak2D::RTLess()));
      ie = std::distance(cd.begin(), upper_bound(cd.begin(), cd.end(), rt_right, RichPeak2D::RTLess()));
      p_cd = &cd;
    }
    for (Size j = i; j != ie; ++j)
    {
      obs_mz.push_back(p_cd->getError(j)); // could be ppm or [Th], depending on cd::use_ppm_
      theo_mz.push_back(p_cd->getRefMZ(j));
      weights.push_back(p_cd->getWeight(j));
    }

    this->rt_ = (rt_left + rt_right) / 2;

    return (train(obs_mz, theo_mz, weights, md, use_RANSAC));
  }

  bool MZTrafoModel::train( std::vector<double> obs_mz, std::vector<double> theo_mz, std::vector<double> weights, MODELTYPE md, bool use_RANSAC )
  {