HBondShiftProcessor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: HBondShiftProcessor.h,v 1.14 2005/12/23 17:01:55 amoll Exp $
//

#ifndef BALL_NMR_HBONDSHIFTPROCESSOR_H
#define BALL_NMR_HBONDSHIFTPROCESSOR_H

#ifndef BALL_KERNEL_PTE_H
# include <BALL/KERNEL/PTE.h>
#endif

#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

#ifndef BALL_FORMAT_PARAMETERSECTION_H
# include <BALL/FORMAT/parameterSection.h>
#endif

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

    

    static const char* PROPERTY__HBOND_SHIFT;



    HBondShiftProcessor()
      ;

    HBondShiftProcessor(const HBondShiftProcessor& processor)
      ;

    virtual ~HBondShiftProcessor()
      ;



    virtual void init();



    virtual bool start();

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

    
    virtual bool finish();


    protected:

    std::list<Atom*> donor_list_;

    std::list<Atom*> acceptor_list_;

    float a_;

    float b_;

    float minimum_bond_length_;

    float maximum_bond_length_;
};
} // namespace BALL

#endif