TheoreticalSpectrumGenerator.h

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//                   OpenMS -- Open-Source Mass Spectrometry
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// $Maintainer: Sandro Andreotti $
// $Authors: Andreas Bertsch $
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#ifndef OPENMS_CHEMISTRY_THEORETICALSPECTRUMGENERATOR_H
#define OPENMS_CHEMISTRY_THEORETICALSPECTRUMGENERATOR_H

#include <OpenMS/CHEMISTRY/Residue.h>
#include <OpenMS/DATASTRUCTURES/DefaultParamHandler.h>
#include <OpenMS/KERNEL/StandardTypes.h>

namespace OpenMS
{
  class AASequence;

  class OPENMS_DLLAPI TheoreticalSpectrumGenerator :
    public DefaultParamHandler
  {
public:


    TheoreticalSpectrumGenerator();

    TheoreticalSpectrumGenerator(const TheoreticalSpectrumGenerator & source);

    virtual ~TheoreticalSpectrumGenerator();

    TheoreticalSpectrumGenerator & operator=(const TheoreticalSpectrumGenerator & tsg);


    virtual void getSpectrum(RichPeakSpectrum & spec, const AASequence & peptide, Int charge = 1);

    virtual void addPeaks(RichPeakSpectrum & spectrum, const AASequence & peptide, Residue::ResidueType res_type, Int charge = 1);

    virtual void addPrecursorPeaks(RichPeakSpectrum & spec, const AASequence & peptide, Int charge = 1);

    void addAbundantImmoniumIons(RichPeakSpectrum & spec);

protected:
    RichPeak1D p_;
  };
}

#endif