johnsonBoveyShiftProcessor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// $Id: johnsonBoveyShiftProcessor.h,v 1.18 2005/12/23 17:01:56 amoll Exp $
//

#ifndef BALL_COMMON_H
# include <BALL/common.h>
#endif

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

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

#ifndef BALL_DATATYPE_STRINGHASHMAP_H
# include <BALL/DATATYPE/stringHashMap.h>
#endif

#ifndef BALL_FORMAT_PARAMETERS_H
# include <BALL/FORMAT/parameters.h>
#endif

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

#include <list>

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

    BALL_CREATE(JohnsonBoveyShiftProcessor)

    

    struct BALL_EXPORT Ring
    {
      double  radius;
      double  intensity;
      Size  electrons;
      std::vector<String> atom_names;

      bool operator == (const Ring& ring) const;
      bool operator != (const Ring& ring) const { return !(*this == ring);}
    } ;
  
    

    static const char* PROPERTY__RING_CURRENT_SHIFT;    



    JohnsonBoveyShiftProcessor();

    virtual ~JohnsonBoveyShiftProcessor();



    virtual bool start();

    virtual bool finish();

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

      
    virtual void init();
      

    protected:

    std::list<Atom*>  proton_list_; 
    std::list<Atom*>  atom_list_; 
    std::list<Residue*> aromat_list_;
    StringHashMap<Ring> rings_;
    StringHashMap<Position> residues_with_rings_;
    std::vector<Expression> expressions_;
    
    double carlsonEllipticalIntegral1_(double, double, double); // Carlson elliptical Integral of 1st kind
    double carlsonEllipticalIntegral2_(double, double, double); // Carlson elliptical Integral of 2nd kind
    double legendreEllipticalIntegral1_(double, double);  // Legendre elliptical Integral of 1st kind
    double legendreEllipticalIntegral2_(double, double);  // Legendre elliptical Integral of 2nd kind
  };
  
} // namespace BALL