IDDecoyProbability.h

Go to the documentation of this file.

// --------------------------------------------------------------------------
//                   OpenMS -- Open-Source Mass Spectrometry
// --------------------------------------------------------------------------
// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
// ETH Zurich, and Freie Universitaet Berlin 2002-2017.
//
// 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.
//
// --------------------------------------------------------------------------
// $Maintainer: Timo Sachsenberg$
// $Authors: Andreas Bertsch$
// --------------------------------------------------------------------------

#ifndef OPENMS_ANALYSIS_ID_IDDECOYPROBABILITY_H
#define OPENMS_ANALYSIS_ID_IDDECOYPROBABILITY_H

#include <OpenMS/METADATA/PeptideIdentification.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/MATH/STATISTICS/GammaDistributionFitter.h>
#include <OpenMS/MATH/STATISTICS/GaussFitter.h>

#include <vector>

namespace OpenMS
{
  class OPENMS_DLLAPI IDDecoyProbability :
    public DefaultParamHandler
  {
public:

    IDDecoyProbability();

    IDDecoyProbability(const IDDecoyProbability & rhs);

    virtual ~IDDecoyProbability();

    IDDecoyProbability & operator=(const IDDecoyProbability & rhs);

    void apply(std::vector<PeptideIdentification> & prob_ids,
               const std::vector<PeptideIdentification> & fwd_ids,
               const std::vector<PeptideIdentification> & rev_ids);

    void apply(std::vector<PeptideIdentification> & ids);

protected:

    struct Transformation_
    {
      Transformation_() :
        max_intensity(0),
        diff_score(0),
        min_score(0),
        max_score(0),
        max_intensity_bin(0)
      {
      }

      Transformation_(const Transformation_ & rhs) :
        max_intensity(rhs.max_intensity),
        diff_score(rhs.diff_score),
        min_score(rhs.min_score),
        max_score(rhs.max_score),
        max_intensity_bin(rhs.max_intensity_bin)
      {
      }

      Transformation_ & operator=(const Transformation_ & rhs)
      {
        if (this != &rhs)
        {
          max_intensity = rhs.max_intensity;
          diff_score = rhs.diff_score;
          min_score = rhs.min_score;
          max_score = rhs.max_score;
          max_intensity_bin = rhs.max_intensity_bin;
        }
        return *this;
      }

      double max_intensity;
      double diff_score;
      double min_score;
      double max_score;
      Size max_intensity_bin;
    };

    // normalizes histograms
    void normalizeBins_(const std::vector<double> & scores, std::vector<double> & binned, Transformation_ & trafo);

    // returns the probability of given score with the transformations of reverse and forward searches and the results of the fits
    double getProbability_(const Math::GammaDistributionFitter::GammaDistributionFitResult & result_gamma,
                               const Transformation_ & gamma_trafo,
                               const Math::GaussFitter::GaussFitResult & result_gauss,
                               const Transformation_ & gauss_trafo,
                               double score);


    void generateDistributionImage_(const std::vector<double> & ids, const String & formula, const String & filename);

    void generateDistributionImage_(const std::vector<double> & all_ids, const Transformation_ & all_trans, const String & fwd_formula, const String & rev_formula, const String & filename);


    void apply_(std::vector<PeptideIdentification> & ids, const std::vector<double> & rev_scores, const std::vector<double> & fwd_scores, const std::vector<double> & all_scores);

  };

} // namespace OpenMS

#endif // OPENMS_ANALYSIS_ID_IDDECOYPROBABILITY_H