anisotropyShiftProcessor.h

// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: anisotropyShiftProcessor.h,v 1.20.20.1 2007/08/07 17:22:59 aleru Exp $
//

#ifndef BALL_NMR_ANISOTROPYSHIFTPROCESSOR_H
#define BALL_NMR_ANISOTROPYSHIFTPROCESSOR_H

#ifndef BALL_KERNEL_BOND_H
# include <BALL/KERNEL/bond.h>
#endif

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

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

#include <list>

namespace BALL 
{   
  class BALL_EXPORT AnisotropyShiftProcessor
    : public ShiftModule
  {
    public:

    BALL_CREATE(AnisotropyShiftProcessor)

    

    static const char* PROPERTY__ANISOTROPY_SHIFT;
    


    AnisotropyShiftProcessor();

    AnisotropyShiftProcessor(const AnisotropyShiftProcessor& processor);
    
    virtual ~AnisotropyShiftProcessor();
    


    virtual bool finish();

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



    virtual void init();

    
    protected:
    std::list<const Atom*> proton_list_;  
    std::list<const Bond*> eff_list_;
    std::list<const Bond*> eff_list_2_;
    bool ignore_other_chain_;
  };
  
} // namespace BALL

#endif // BALL_NMR_ANISOTROPYSHIFTPROCESSOR_H

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