bruker2DFile.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//

#ifndef BALL_FORMAT_BRUKER2DFILE_H
#define BALL_FORMAT_BRUKER2DFILE_H

#ifndef BALL_FORMAT_JCAMPFILE_H
# include <BALL/FORMAT/JCAMPFile.h>
#endif

#ifndef BALL_DATATYPE_REGULARDATA2D_H
# include <BALL/DATATYPE/regularData2D.h>
#endif

namespace BALL
{
  class BALL_EXPORT Bruker2DFile
    : public File
  {
   public:

    Bruker2DFile();

    Bruker2DFile(const String& name, OpenMode open_mode = std::ios::in | std::ios::binary)
      throw(Exception::FileNotFound);

    virtual ~Bruker2DFile();

    void read();

    void read(const String &name);

    const RegularData2D& getData() const { return spectrum_; }
    RegularData2D& getData() { return spectrum_; }

    std::list<std::pair<int, int> > getPeakList() const;

    std::pair<double, double> getShift(Position x, Position y);

    std::pair<Position, Position> getPosition(double x, double y);

    void setShiftRange(double offsetf1, double offsetf2, double swidthf1, double swidthf2, 
                       double bfreqf1, double bfreqf2, double spointnumf1, double spointnumf2);

    private:
      const Bruker2DFile& operator = (const Bruker2DFile& file);

    protected:
    JCAMPFile parsf1_;
    JCAMPFile parsf2_;

    Size minx_;
    Size maxx_;
    Size miny_;
    Size maxy_;

    // To be replaced by regularData2D
    RegularData2D dat_;
    double soffsetf1_;
    double soffsetf2_;
    double swidthf1_;
    double swidthf2_;
    double bfreqf1_;
    double bfreqf2_;
    Size spointnumf1_;
    Size spointnumf2_;
    RegularData2D spectrum_;
  };
}

#endif

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