Method computeDechargeConsensus

src/openms/source/KERNEL/ConsensusFeature.cpp:255–312

  }

  void ConsensusFeature::computeDechargeConsensus(const FeatureMap& fm, bool intensity_weighted_averaging)
  {
    // for computing average position and intensity
    double rt = 0.0;
    double m = 0.0;
    double intensity = 0.0;

    double proton_mass = Constants::PROTON_MASS_U;

    // intensity sum (for weighting)
    for (ConsensusFeature::HandleSetType::const_iterator it = handles_.begin(); it != handles_.end(); ++it)
    {
      intensity += it->getIntensity();
    }

    // unweighted averaging by default
    // TODO: add outlier removal
    // TODO: split cluster for each channel (in FD.C)
    double weighting_factor = 1.0 / size();

    // RT and Mass
    for (ConsensusFeature::HandleSetType::const_iterator it = handles_.begin(); it != handles_.end(); ++it)
    {
      Int q = it->getCharge();
      if (q == 0)
      {
        OPENMS_LOG_WARN << "ConsensusFeature::computeDechargeConsensus() WARNING: Feature's charge is 0! This will lead to M=0!\n";
      }
      double adduct_mass;
      Size index = fm.uniqueIdToIndex(it->getUniqueId());
      if (index > fm.size())
      {
        throw Exception::IndexOverflow(__FILE__, __LINE__, OPENMS_PRETTY_FUNCTION, index, fm.size());
      }
      if (fm[index].metaValueExists("dc_charge_adduct_mass"))
      {
        adduct_mass = (double) fm[index].getMetaValue("dc_charge_adduct_mass");
      }
      else
      {
        adduct_mass = q * proton_mass;
      }

      if (intensity_weighted_averaging)
      {
        weighting_factor = it->getIntensity() / intensity;
      }
      rt += it->getRT() * weighting_factor;
      m += (it->getMZ() * abs(q) - adduct_mass) * weighting_factor;
    }

    // compute the average position and intensity
    setRT(rt);
    setMZ(m);
    setIntensity(intensity);
    setCharge(0);
    return;
  }