libopenms-dev 1.11.1-5 / usr / include / OpenMS / KERNEL / ChromatogramPeak.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: Andreas Bertsch $
// $Authors: Andreas Bertsch $
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#ifndef OPENMS_KERNEL_CHROMATOGRAMPEAK_H
#define OPENMS_KERNEL_CHROMATOGRAMPEAK_H

#include <OpenMS/CONCEPT/Types.h>
#include <OpenMS/DATASTRUCTURES/DPosition.h>

#include <ostream>
#include <functional>

namespace OpenMS
{

  /**
    @brief A 1-dimensional raw data point or peak for chromatograms.

    This datastructure is intended for chromatograms.
    If wou want to annotated single peaks with meta data, use RichChromatogramPeak instead.

    @ingroup Kernel
  */
  class OPENMS_DLLAPI ChromatogramPeak
  {
public:
    /**
      @name Type definitions
    */
    //@{
    /// Dimension
    enum {DIMENSION = 1};
    /// Intensity type
    typedef DoubleReal IntensityType;
    /// Position type
    typedef DPosition<1> PositionType;
    /// Coordinate type
    typedef DoubleReal CoordinateType;
    //@}

    /**
      @name Constructors and Destructor
     */
    //@{
    /// Default constructor
    inline ChromatogramPeak() :
      position_(),
      intensity_(0)
    {}

    /// Copy constructor
    inline ChromatogramPeak(const ChromatogramPeak & p) :
      position_(p.position_),
      intensity_(p.intensity_)
    {}

    /**
      @brief Destructor

      @note The destructor is non-virtual although many classes are derived from
      ChromatogramPeak.  This is intentional, since otherwise we would "waste"
      space for a vtable pointer in each instance. Normally you should not derive other
      classes from ChromatogramPeak (unless you know what you are doing, of course).
    */
    ~ChromatogramPeak()
    {}
    //@}

    /**
      @name Accessors
    */
    //@{

    /// Non-mutable access to the data point intensity (height)
    inline IntensityType getIntensity() const { return intensity_; }
    /// Mutable access to the data point intensity (height)
    inline void setIntensity(IntensityType intensity) { intensity_ = intensity; }

    /// Non-mutable access to RT
    inline CoordinateType getRT() const
    {
      return position_[0];
    }

    /// Mutable access to RT
    inline void setRT(CoordinateType rt)
    {
      position_[0] = rt;
    }

    /// Alias for getRT()
    inline CoordinateType getPos() const
    {
      return position_[0];
    }

    /// Alias for setRT()
    inline void setPos(CoordinateType pos)
    {
      position_[0] = pos;
    }

    /// Alias for getRT()
    inline CoordinateType getMZ() const
    {
      return position_[0];
    }

    /// Alias for setRT()
    inline void setMZ(CoordinateType rt)
    {
      position_[0] = rt;
    }

    /// Non-mutable access to the position
    inline PositionType const & getPosition() const
    {
      return position_;
    }

    /// Mutable access to the position
    inline PositionType & getPosition()
    {
      return position_;
    }

    /// Mutable access to the position
    inline void setPosition(PositionType const & position)
    {
      position_ = position;
    }

    //@}

    /// Assignment operator
    inline ChromatogramPeak & operator=(const ChromatogramPeak & rhs)
    {
      if (this == &rhs) return *this;

      intensity_ = rhs.intensity_;
      position_ = rhs.position_;

      return *this;
    }

    /// Equality operator
    inline bool operator==(const ChromatogramPeak & rhs) const
    {
      return intensity_ == rhs.intensity_ && position_ == rhs.position_;
    }

    /// Equality operator
    inline bool operator!=(const ChromatogramPeak & rhs) const
    {
      return !(operator==(rhs));
    }

    /**
      @name	Comparator classes.

      These classes implement binary predicates that can be used
      to compare two peaks with respect to their intensities, positions.
    */
    //@{
    /// Comparator by intensity
    struct IntensityLess :
      std::binary_function<ChromatogramPeak, ChromatogramPeak, bool>
    {
      inline bool operator()(ChromatogramPeak const & left, ChromatogramPeak const & right) const
      {
        return left.getIntensity() < right.getIntensity();
      }

      inline bool operator()(ChromatogramPeak const & left, IntensityType right) const
      {
        return left.getIntensity() < right;
      }

      inline bool operator()(IntensityType left, ChromatogramPeak const & right) const
      {
        return left < right.getIntensity();
      }

      inline bool operator()(IntensityType left, IntensityType right) const
      {
        return left < right;
      }

    };

    /// Comparator by RT position.
    struct RTLess :
      public std::binary_function<ChromatogramPeak, ChromatogramPeak, bool>
    {
      inline bool operator()(const ChromatogramPeak & left, const ChromatogramPeak & right) const
      {
        return left.getRT() < right.getPos();
      }

      inline bool operator()(ChromatogramPeak const & left, CoordinateType right) const
      {
        return left.getRT() < right;
      }

      inline bool operator()(CoordinateType left, ChromatogramPeak const & right) const
      {
        return left < right.getRT();
      }

      inline bool operator()(CoordinateType left, CoordinateType right) const
      {
        return left < right;
      }

    };

    /// Comparator by position. As this class has dimension 1, this is basically an alias for RTLess.
    struct PositionLess :
      public std::binary_function<ChromatogramPeak, ChromatogramPeak, bool>
    {
      inline bool operator()(const ChromatogramPeak & left, const ChromatogramPeak & right) const
      {
        return left.getPosition() < right.getPosition();
      }

      inline bool operator()(const ChromatogramPeak & left, const PositionType & right) const
      {
        return left.getPosition() < right;
      }

      inline bool operator()(const PositionType & left, const ChromatogramPeak & right) const
      {
        return left < right.getPosition();
      }

      inline bool operator()(const PositionType & left, const PositionType & right) const
      {
        return left < right;
      }
    };
    //@}
protected:
    /// The data point position
    PositionType    position_;
    /// The data point intensity
    IntensityType intensity_;
  };

  ///Print the contents to a stream.
  OPENMS_DLLAPI std::ostream & operator<<(std::ostream & os, const ChromatogramPeak & point);

} // namespace OpenMS

#endif // OPENMS_KERNEL_CHROMATOGRAMPEAK_H