shiftModel2D.h

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#ifndef BALL_NMR_SHIFTMODEL2D_H
#define BALL_NMR_SHIFTMODEL2D_H

#ifndef BALL_NMR_SHIFTMODULE_H
# include <BALL/NMR/shiftModule.h>
#endif

#ifndef BALL_NMR_SPECTRUM_H
  #include <BALL/NMR/spectrum.h>
#endif

#include <vector>

namespace BALL 
{
  class BALL_EXPORT ShiftModel2D 
    : public ShiftModule  
  { 
    public:
    
    BALL_CREATE(ShiftModel2D)
    
    

    enum SPECTRUM_TYPE{
      HSQC_NH = 1, 
      HSQC_CH, 
      COSY_HH, // ist noch nicht implementiert!!! muesste ueber 2 Bindungslaengen spin = 1/2 pruefen.... 
      COSY_CH,  //
      TOCSY_HH, 
      TOCSY_CH, 
      TOCSY_NH
    };
    

    
    ShiftModel2D();

    ShiftModel2D(const String& filename,SPECTRUM_TYPE st, bool compute_shifts=true);
    
    ShiftModel2D(const String& filename,SPECTRUM_TYPE st, Vector2 origin, Vector2 dimension, Vector2 spacing, bool compute_shifts=true);  
    
    ShiftModel2D(const ShiftModel2D& model);

    virtual ~ShiftModel2D();
    
    void clear();
    

    
    void setFilename(const String& filename)
      throw(Exception::FileNotFound);

    const String& getFilename() const
    {
      return parameters_.getFilename();
    };
    
    const Parameters& getParameters() const
    {
      return parameters_;
    };

    const std::vector<Peak2D>& getPeaks() const
    {
      return peaks_;
    };
    
    void setPeaks(std::vector<Peak2D> peaks)  
    {
      peaks_ = peaks;
    };
      
    const Vector2& getOrigin() const
    {
      return origin_;
    };
    
    void setOrigin(const Vector2& origin) 
    {
      origin_ = origin;
    };
 
    const Vector2& getDimension() const
    { 
      return dimension_;
    };

    void setDimension(const Vector2& dimension) 
    { 
      dimension_ = dimension; 
    }

    const Vector2& getSpacing() const
    {
      return spacing_;
    };
    
  
    void setSystem( System* system)
    {
      system_ = system;
    };
  
    const System* getSystem() const
    {
      return system_;
    };
    

    void operator >> (Spectrum2D& spectrum);
    

      
    bool isValid() const;
    



    bool start();

    bool finish();

    Processor::Result operator () (Composite& composite);

  protected:  
    
    /*_ Initialize the model from the parameter file.
        This method assumes that object has a valid parameter file assigned.
        It sets {\tt valid_} to <b>  true </b> if it could create a shift model 
        from the contents of the parameter file.
    */
    bool init_()
      throw(Exception::FileNotFound);
    
    void createPeak_(Atom* proton, Atom* atom, float peakwidth_proton, float peakwidth_atom);
    /*_ The spectrum peaks
     * */
    std::vector<Peak2D> peaks_; 
    
    /*_ The origin of the data
    */
    Vector2             origin_;  
    
    /*_ Dimension of the data
    */
    Vector2             dimension_; 
    
    /*_ spacing of the data
     */
    Vector2             spacing_;
  
    /*_  spectrum type
     * */
    SPECTRUM_TYPE       type_;
    
    /*_ The parameters object ??  Why do we need them???  evtl durch String filename ersetzten
    */
    Parameters        parameters_;

    /*_ pointer to the system
     */
    System*           system_;
    
    /*_ The validity flag.
        Set to <b>  true </b> if the object was initialized correctly.
    */
    bool valid_;

    bool compute_shifts_;

  };
  
  std::ostream& operator << (std::ostream& os, const BALL::ShiftModel2D& shiftmodel);

} // namespace BALL

#endif // BALL_NMR_SHIFTMODEL2D_H

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