File: BaseLabeler.C

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// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2013.
//
// This software is released under a three-clause BSD license:
//  * Redistributions of source code must retain the above copyright
//    notice, this list of conditions and the following disclaimer.
//  * Redistributions in binary form must reproduce the above copyright
//    notice, this list of conditions and the following disclaimer in the
//    documentation and/or other materials provided with the distribution.
//  * Neither the name of any author or any participating institution
//    may be used to endorse or promote products derived from this software
//    without specific prior written permission.
// For a full list of authors, refer to the file AUTHORS.
// --------------------------------------------------------------------------
// THIS SOFTWARE IS PROVIDED BY THE COPYRIGHT HOLDERS AND CONTRIBUTORS "AS IS"
// AND ANY EXPRESS OR IMPLIED WARRANTIES, INCLUDING, BUT NOT LIMITED TO, THE
// IMPLIED WARRANTIES OF MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE
// ARE DISCLAIMED. IN NO EVENT SHALL ANY OF THE AUTHORS OR THE CONTRIBUTING
// INSTITUTIONS BE LIABLE FOR ANY DIRECT, INDIRECT, INCIDENTAL, SPECIAL,
// EXEMPLARY, OR CONSEQUENTIAL DAMAGES (INCLUDING, BUT NOT LIMITED TO,
// PROCUREMENT OF SUBSTITUTE GOODS OR SERVICES; LOSS OF USE, DATA, OR PROFITS;
// OR BUSINESS INTERRUPTION) HOWEVER CAUSED AND ON ANY THEORY OF LIABILITY,
// WHETHER IN CONTRACT, STRICT LIABILITY, OR TORT (INCLUDING NEGLIGENCE OR
// OTHERWISE) ARISING IN ANY WAY OUT OF THE USE OF THIS SOFTWARE, EVEN IF
// ADVISED OF THE POSSIBILITY OF SUCH DAMAGE.
//
// --------------------------------------------------------------------------
// $Maintainer: Stephan Aiche $
// $Authors: Stephan Aiche, Chris Bielow $
// --------------------------------------------------------------------------

#include <OpenMS/SIMULATION/LABELING/BaseLabeler.h>
#include <OpenMS/SIMULATION/LABELING/BaseLabeler_impl.h>

#include <map>

using std::vector;
using std::pair;
using std::set;

namespace OpenMS
{

  BaseLabeler::BaseLabeler() :
    DefaultParamHandler("BaseLabeler"),
    rng_(0),
    channel_description_()
  {
    warn_empty_defaults_ = false;
  }

  BaseLabeler::~BaseLabeler()
  {
  }

  Param BaseLabeler::getDefaultParameters() const
  {
    return this->defaults_;
  }

  void BaseLabeler::setRnd(const SimRandomNumberGenerator & rng)
  {
    rng_ = &rng;
  }

  String BaseLabeler::getChannelIntensityName(const Size channel_index) const
  {
    return String("channel_") + String(channel_index) + "_intensity";
  }

  FeatureMapSim BaseLabeler::mergeProteinIdentificationsMaps_(const FeatureMapSimVector & maps)
  {
    // we do not have any features yet (or at least we ignore them), so simply iterate over the protein
    // identifications
    std::map<String, ProteinHit> prot_hits;
    Size channel_index = 1;
    for (FeatureMapSimVector::const_iterator maps_iterator = maps.begin(); maps_iterator != maps.end(); ++maps_iterator)
    {
      if (maps_iterator->getProteinIdentifications().size() == 0)
        continue;

      for (std::vector<ProteinHit>::const_iterator protein_hit = (*maps_iterator).getProteinIdentifications()[0].getHits().begin();
           protein_hit != (*maps_iterator).getProteinIdentifications()[0].getHits().end();
           ++protein_hit)
      {
        if (prot_hits.count((*protein_hit).getSequence())) // we already know this protein -- sum up abundances
        {
          SimIntensityType new_intensity = prot_hits[(*protein_hit).getSequence()].getMetaValue("intensity");

          // remember channel intensity
          prot_hits[(*protein_hit).getSequence()].setMetaValue("intensity_" + String(channel_index), new_intensity);

          new_intensity += static_cast<SimIntensityType>((*protein_hit).getMetaValue("intensity"));
          prot_hits[(*protein_hit).getSequence()].setMetaValue("intensity", new_intensity);
        }
        else // new protein hit .. remember
        {
          ProteinHit protHit(*protein_hit);
          protHit.setMetaValue("intensity_" + String(channel_index), protHit.getMetaValue("intensity"));
          prot_hits.insert(std::pair<String, ProteinHit>((*protein_hit).getSequence(), protHit));
        }
      }
      ++channel_index;
    }

    FeatureMapSim final_map;
    ProteinIdentification protIdent;

    for (std::map<String, ProteinHit>::iterator prot_hit_iter = prot_hits.begin(); prot_hit_iter != prot_hits.end(); ++prot_hit_iter)
    {
      protIdent.insertHit(prot_hit_iter->second);
    }
    std::vector<ProteinIdentification> protIdents;
    protIdents.push_back(protIdent);
    final_map.setProteinIdentifications(protIdents);

    return final_map;
  }

  void BaseLabeler::mergeProteinAccessions_(Feature & target, const Feature & source) const
  {
    std::vector<String> target_acc(target.getPeptideIdentifications()[0].getHits()[0].getProteinAccessions());
    std::vector<String> source_acc(source.getPeptideIdentifications()[0].getHits()[0].getProteinAccessions());

    std::set<String> unique_acc;

    // all from 'target'
    for (vector<String>::iterator target_acc_iterator = target_acc.begin(); target_acc_iterator != target_acc.end(); ++target_acc_iterator)
    {
      unique_acc.insert(*target_acc_iterator);
    }

    //  + some from 'source', which are not present yet
    for (vector<String>::iterator source_acc_iterator = source_acc.begin(); source_acc_iterator != source_acc.end(); ++source_acc_iterator)
    {
      std::pair<std::set<String>::iterator, bool> result = unique_acc.insert(*source_acc_iterator);
      if (result.second)
      {
        target_acc.push_back(*source_acc_iterator);
      }
    }

    PeptideHit pepHit(target.getPeptideIdentifications()[0].getHits()[0]);
    pepHit.setProteinAccessions(target_acc);

    std::vector<PeptideHit> pepHits;
    pepHits.push_back(pepHit);

    target.getPeptideIdentifications()[0].setHits(pepHits);
  }

  void BaseLabeler::recomputeConsensus_(const FeatureMapSim & simulated_features)
  {
    // iterate over all given features stored in the labeling consensus and try to find the corresponding feature in
    // in the feature map

    // build index for faster access
    Map<String, IntList> id_map;
    Map<UInt64, Size> features_per_labeled_map;
    for (Size i = 0; i < simulated_features.size(); ++i)
    {
      if (simulated_features[i].metaValueExists("parent_feature"))
      {
        LOG_DEBUG << "Checking [" << i << "]: " << simulated_features[i].getPeptideIdentifications()[0].getHits()[0].getSequence().toString()
                  << " with charge " << simulated_features[i].getCharge() << " (" << simulated_features[i].getMetaValue("charge_adducts") << ")"
                  << " parent was " << simulated_features[i].getMetaValue("parent_feature") << std::endl;
        id_map[simulated_features[i].getMetaValue("parent_feature")].push_back((Int)i);

        UInt64 map_index = 0;
        if (simulated_features[i].metaValueExists("map_index"))
        {
          map_index = simulated_features[i].getMetaValue("map_index");
        }
        ++features_per_labeled_map[map_index];
      }
    }

    for (Map<String, IntList>::iterator it = id_map.begin(); it != id_map.end(); ++it)
    {
      LOG_DEBUG << it->first << " " << it->second << std::endl;
    }

    // new consensus map
    ConsensusMap new_cm;

    // initialize submaps in consensus map
    for (Map<UInt64, Size>::Iterator it = features_per_labeled_map.begin(); it != features_per_labeled_map.end(); ++it)
    {
      new_cm.getFileDescriptions()[it->first].size = it->second;
      new_cm.getFileDescriptions()[it->first].unique_id = simulated_features.getUniqueId();
    }

    for (ConsensusMap::iterator cm_iter = consensus_.begin(); cm_iter != consensus_.end(); ++cm_iter)
    {
      bool complete = true;

      LOG_DEBUG << "Checking consensus feature containing: " << std::endl;

      // check if we have all elements of current CF in the new feature map (simulated_features)
      for (ConsensusFeature::iterator cf_iter = (*cm_iter).begin(); cf_iter != (*cm_iter).end(); ++cf_iter)
      {
        complete &= id_map.has(String((*cf_iter).getUniqueId()));
        LOG_DEBUG << "\t" << String((*cf_iter).getUniqueId()) << std::endl;
      }

      if (complete)
      {
        // get all elements sorted by charge state; since the same charge can be achieved by different
        // adduct compositions we use the adduct-string as indicator to find the groups
        Map<String, std::set<FeatureHandle, FeatureHandle::IndexLess> > charge_mapping;

        for (ConsensusFeature::iterator cf_iter = (*cm_iter).begin(); cf_iter != (*cm_iter).end(); ++cf_iter)
        {
          IntList feature_indices = id_map[String((*cf_iter).getUniqueId())];

          for (IntList::iterator it = feature_indices.begin(); it != feature_indices.end(); ++it)
          {
            UInt64 map_index = 0;
            if (simulated_features[*it].metaValueExists("map_index"))
            {
              map_index = simulated_features[*it].getMetaValue("map_index");
            }

            if (charge_mapping.has(simulated_features[*it].getMetaValue("charge_adducts")))
            {
              charge_mapping[simulated_features[*it].getMetaValue("charge_adducts")].insert(FeatureHandle(map_index, simulated_features[*it]));
            }
            else
            {
              LOG_DEBUG << "Create new set with charge composition " << simulated_features[*it].getMetaValue("charge_adducts") << std::endl;
              std::set<FeatureHandle, FeatureHandle::IndexLess> fh_set;

              fh_set.insert(FeatureHandle(map_index, simulated_features[*it]));
              charge_mapping.insert(std::make_pair(simulated_features[*it].getMetaValue("charge_adducts"), fh_set));
            }
          }
        }

        // create new consensus feature from derived features (separated by charge, if charge != 0)
        for (Map<String, std::set<FeatureHandle, FeatureHandle::IndexLess> >::const_iterator charge_group_it = charge_mapping.begin();
             charge_group_it != charge_mapping.end();
             ++charge_group_it)
        {
          ConsensusFeature cf;
          cf.setCharge((*(*charge_group_it).second.begin()).getCharge());
          cf.setMetaValue("charge_adducts", charge_group_it->first);

          std::vector<PeptideIdentification> ids;
          for (std::set<FeatureHandle, FeatureHandle::IndexLess>::const_iterator fh_it = (charge_group_it->second).begin(); fh_it != (charge_group_it->second).end(); ++fh_it)
          {
            cf.insert(*fh_it);
            // append identifications
            Size f_index = simulated_features.uniqueIdToIndex(fh_it->getUniqueId());
            std::vector<PeptideIdentification> ids_feature = simulated_features[f_index].getPeptideIdentifications();
            ids.insert(ids.end(), ids_feature.begin(), ids_feature.end());
          }

          cf.computeMonoisotopicConsensus();
          cf.setPeptideIdentifications(ids);

          new_cm.push_back(cf);
        }

      }
    }

    new_cm.setProteinIdentifications(simulated_features.getProteinIdentifications());

    consensus_.swap(new_cm);
    consensus_.applyMemberFunction(&UniqueIdInterface::ensureUniqueId);
  }

  ConsensusMap & BaseLabeler::getConsensus()
  {
    return consensus_;
  }

  const String & BaseLabeler::getDescription() const
  {
    return channel_description_;
  }

} // namespace OpenMS