createSpectrumProcessor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: createSpectrumProcessor.h,v 1.26 2005/12/23 17:01:55 amoll Exp $
//

#ifndef BALL_NMR_CREATESPECTRUMPROCESSOR_H
#define BALL_NMR_CREATESPECTRUMPROCESSOR_H

#ifndef BALL_NMR_PEAK_H
# include <BALL/NMR/peak.h>
#endif

#ifndef BALL_NMR_PEAKLIST_H
# include <BALL/NMR/peakList.h>
#endif

#ifndef BALL_KERNEL_ATOM_H
# include <BALL/KERNEL/atom.h>
#endif

#ifndef BALL_DATATYPE_REGULARDATA1D_H
# include <BALL/DATATYPE/regularData1D.h>
#endif

#ifndef BALL_KERNEL_EXPRESSION_H
# include <BALL/KERNEL/expression.h>
#endif

#ifndef BALL_DATATYPE_STRINGHASHSET_H
# include <BALL/DATATYPE/stringHashSet.h>
#endif

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

namespace BALL 
{
  class Atom;

  class BALL_EXPORT CreateSpectrumProcessor
    : public ShiftModule
  {
    public:
    
    
    static const String IGNORE_SECTION_NAME;

    static const String AVERAGE_SECTION_NAME;
    


    CreateSpectrumProcessor()
      throw(Exception::FileNotFound, Exception::ParseError);
    
    virtual ~CreateSpectrumProcessor();
    


    virtual void init();

    virtual void init(const String& filename)
      throw(Exception::ParseError, Exception::FileNotFound);

    virtual bool start() 
      ;

    virtual Processor::Result operator () (Composite& atom)
      ;
    
    const PeakList1D& getPeakList() const;
    

    
    void setWidth(float width)
      ;

    float getWidth() const
      ;

    void setAtomAveraging(bool flag = true)
      ;
      
    bool getAtomAveraging() const
      ;
      
    void setAtomIgnoring(bool flag = true)
      ;

    bool getAtomIgnoring() const
      ;

    void setExpression(const String& expression)
      ;

    const String& getExpression() const
      ;


    protected:

    PeakList1D              peaklist_;
    StringHashSet           ignore_atoms_;
    vector<String>          equivalency_residues_;
    vector<vector<String> > equivalency_atoms_;
    float width_;
    bool  use_averaging_;
    bool  use_ignore_table_;
    Expression expression_;
  };

  BALL_EXPORT const RegularData1D& operator << (RegularData1D& data, const PeakList1D& peak_list) ;
  
} //namespace BALL
   
#endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H