CompNovoIonScoring.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// Copyright The OpenMS Team -- Eberhard Karls University Tuebingen,
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// $Maintainer: Sandro Andreotti $
// $Authors: Andreas Bertsch $
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#ifndef OPENMS_ANALYSIS_DENOVO_COMPNOVOIONSCORING_H
#define OPENMS_ANALYSIS_DENOVO_COMPNOVOIONSCORING_H

// OpenMS includes
#include <OpenMS/METADATA/PeptideIdentification.h>
#include <OpenMS/KERNEL/StandardTypes.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/DATASTRUCTURES/Map.h>
#include <OpenMS/COMPARISON/SPECTRA/ZhangSimilarityScore.h>
#include <OpenMS/CHEMISTRY/MASSDECOMPOSITION/MassDecomposition.h>
#include <OpenMS/CHEMISTRY/MASSDECOMPOSITION/MassDecompositionAlgorithm.h>
#include <OpenMS/ANALYSIS/DENOVO/CompNovoIonScoringBase.h>

// stl includes
#include <vector>

namespace OpenMS
{
  class OPENMS_DLLAPI CompNovoIonScoring :
    public CompNovoIonScoringBase
  {

public:

    typedef CompNovoIonScoringBase::IsotopeType IsotopeType;
    typedef CompNovoIonScoringBase::IonScore IonScore;



    CompNovoIonScoring();

    CompNovoIonScoring(const CompNovoIonScoring & source);

    virtual ~CompNovoIonScoring();

    CompNovoIonScoring & operator=(const CompNovoIonScoring & source);

    void scoreSpectra(Map<DoubleReal, IonScore> & CID_ion_scores, PeakSpectrum & CID_spec, PeakSpectrum & ETD_spec, DoubleReal precursor_weight, Size charge);

protected:

    void scoreETDFeatures_(Size charge, DoubleReal precursor_weight, Map<DoubleReal, IonScore> & CID_nodes, const PeakSpectrum & CID_orig_spec, const PeakSpectrum & ETD_orig_spec);

    void scoreWitnessSet_(Size charge, DoubleReal precursor_weight, Map<DoubleReal, IonScore> & CID_nodes, const PeakSpectrum & CID_orig_spec);

  };

}

#endif