CoarseIsotopePatternGenerator.h

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// $Maintainer: Chris Bielow $
// $Authors: Clemens Groepl, Andreas Bertsch, Chris Bielow $
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#pragma once
 
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopePatternGenerator.h>
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopeDistribution.h>
 
#include <set>
 
namespace OpenMS
{
  class OPENMS_DLLAPI CoarseIsotopePatternGenerator 
    : public IsotopePatternGenerator
  {
 
 public:
    CoarseIsotopePatternGenerator();
 
    CoarseIsotopePatternGenerator(const Size& max_isotope);
 
    CoarseIsotopePatternGenerator(const Size& max_isotope, const bool round_masses);
 
    virtual ~CoarseIsotopePatternGenerator();
 
 
 
    void setMaxIsotope(const Size& max_isotope);
 
    void setRoundMasses(const bool round_masses);
 
    Size getMaxIsotope() const;
 
    bool getRoundMasses() const;
 
    IsotopeDistribution run(const EmpiricalFormula&) const override;
 
    IsotopeDistribution estimateFromPeptideWeight(double average_weight);
 
    IsotopeDistribution estimateFromPeptideWeightAndS(double average_weight, UInt S);
 
    IsotopeDistribution estimateFromRNAWeight(double average_weight);
 
    IsotopeDistribution estimateFromDNAWeight(double average_weight);
 
    IsotopeDistribution estimateFromWeightAndComp(double average_weight, double C, double H, double N, double O, double S, double P);
 
    IsotopeDistribution estimateFromWeightAndCompAndS(double average_weight, UInt S, double C, double H, double N, double O, double P);
 
    IsotopeDistribution estimateForFragmentFromPeptideWeight(double average_weight_precursor, double average_weight_fragment, const std::set<UInt>& precursor_isotopes);
 
    IsotopeDistribution estimateForFragmentFromPeptideWeightAndS(double average_weight_precursor, UInt S_precursor, double average_weight_fragment, UInt S_fragment, const std::set<UInt>& precursor_isotopes);
 
    IsotopeDistribution estimateForFragmentFromRNAWeight(double average_weight_precursor, double average_weight_fragment, const std::set<UInt>& precursor_isotopes);
 
    IsotopeDistribution estimateForFragmentFromDNAWeight(double average_weight_precursor, double average_weight_fragment, const std::set<UInt>& precursor_isotopes);
 
    IsotopeDistribution estimateForFragmentFromWeightAndComp(double average_weight_precursor, double average_weight_fragment, const std::set<UInt>& precursor_isotopes, double C, double H, double N, double O, double S, double P);
 
    IsotopeDistribution calcFragmentIsotopeDist(const IsotopeDistribution& fragment_isotope_dist, const IsotopeDistribution& comp_fragment_isotope_dist, const std::set<UInt>& precursor_isotopes, const double fragment_mono_mass) const;
 
    CoarseIsotopePatternGenerator& operator=(const CoarseIsotopePatternGenerator& iso);
 
    IsotopeDistribution::ContainerType convolve_(const IsotopeDistribution::ContainerType & left, const IsotopeDistribution::ContainerType & right) const;
 
    IsotopeDistribution::ContainerType convolvePow_(const IsotopeDistribution::ContainerType & input, Size factor) const;
 
    IsotopeDistribution::ContainerType convolveSquare_(const IsotopeDistribution::ContainerType & input) const;
 
    IsotopeDistribution::ContainerType correctMass_(const IsotopeDistribution::ContainerType & input, const double mono_weight) const;
 
  protected:
 
    IsotopeDistribution calcFragmentIsotopeDist_(const IsotopeDistribution::ContainerType& fragment_isotope_dist, const IsotopeDistribution::ContainerType& comp_fragment_isotope_dist, const std::set<UInt>& precursor_isotopes) const;
 
    IsotopeDistribution::ContainerType fillGaps_(const IsotopeDistribution::ContainerType& id) const;
 
 protected:
    Size max_isotope_;
    bool round_masses_;
 
  };
 
} // namespace OpenMS