Method clusterSIPPeptides

src/topp/MetaProSIP.cpp:321–358

@Note sip peptides get reordered in same order as clusters

  //@Note sip peptides get reordered in same order as clusters
  static vector<vector<SIPPeptide> > clusterSIPPeptides(const vector<double>& centers, vector<SIPPeptide>& sip_peptides)
  {
    // one cluster for each cluster center
    vector<vector<SIPPeptide> > clusters(centers.size(), vector<SIPPeptide>());

    // assign sip peptide to cluster center with largest RIA
    for (vector<SIPPeptide>::const_iterator sit = sip_peptides.begin(); sit != sip_peptides.end(); ++sit)
    {
      const vector<SIPIncorporation>& incs = sit->incorporations;
      if (!incs.empty())
      {
        double largest_ria = incs[incs.size() - 1].rate;
        Size closest_cluster_idx = 0;
        double closest_cluster_dist = std::numeric_limits<double>::max();
        for (Size i = 0; i != centers.size(); ++i)
        {
          double dist = std::fabs(centers[i] - largest_ria);
          if (dist < closest_cluster_dist)
          {
            closest_cluster_dist = dist;
            closest_cluster_idx = i;
          }
        }

        // add SIP peptide to closest cluster
        clusters[closest_cluster_idx].push_back(*sit);
      }
    }

    // rearrange SIP peptides to reflect new order
    sip_peptides.clear();
    for (vector<vector<SIPPeptide> >::const_iterator sit = clusters.begin(); sit != clusters.end(); ++sit)
    {
      sip_peptides.insert(sip_peptides.end(), sit->begin(), sit->end());
    }

    return clusters;
  }

};