BALL: johnsonBoveyShiftProcessor.h Source File

00001 // -*- Mode: C++; tab-width: 2; -*-
00002 // vi: set ts=2:
00003 //
00004 // $Id: johnsonBoveyShiftProcessor.h,v 1.18 2005/12/23 17:01:56 amoll Exp $
00005 //
00006 
00007 #ifndef BALL_COMMON_H
00008 # include <BALL/common.h>
00009 #endif
00010 
00011 #ifndef BALL_KERNEL_EXPRESSION_H
00012 # include <BALL/KERNEL/expression.h>
00013 #endif
00014 
00015 #ifndef BALL_NMR_SHIFTMODULE_H
00016 # include <BALL/NMR/shiftModule.h>
00017 #endif
00018 
00019 #ifndef BALL_DATATYPE_STRINGHASHMAP_H
00020 # include <BALL/DATATYPE/stringHashMap.h>
00021 #endif
00022 
00023 #ifndef BALL_FORMAT_PARAMETERS_H
00024 # include <BALL/FORMAT/parameters.h>
00025 #endif
00026 
00027 #ifndef BALL_FORMAT_PARAMETERSECTION_H
00028 # include <BALL/FORMAT/parameterSection.h>
00029 #endif
00030 
00031 #include <list>
00032 
00033 namespace BALL 
00034 {   
00038   class BALL_EXPORT JohnsonBoveyShiftProcessor
00039     : public ShiftModule
00040   {
00041     public:
00042 
00043     BALL_CREATE(JohnsonBoveyShiftProcessor)
00044 
00045     
00048 
00050     struct BALL_EXPORT Ring
00051     {
00052       double  radius;
00053       double  intensity;
00054       Size  electrons;
00055       std::vector<String> atom_names;
00056 
00057       bool operator == (const Ring& ring) const;
00058       bool operator != (const Ring& ring) const { return !(*this == ring);}
00059     } ;
00060   
00062     
00066 
00070     static const char* PROPERTY__RING_CURRENT_SHIFT;    
00072 
00073 
00077 
00080     JohnsonBoveyShiftProcessor();
00081 
00084     virtual ~JohnsonBoveyShiftProcessor();
00085 
00087 
00090 
00093     virtual bool start();
00094 
00097     virtual bool finish();
00098 
00101     virtual Processor::Result operator () (Composite& composite);
00102     
00104 
00107       
00110     virtual void init();
00111       
00113 
00114     protected:
00115 
00116     std::list<Atom*>  proton_list_; 
00117     std::list<Atom*>  atom_list_; 
00118     std::list<Residue*> aromat_list_;
00119     StringHashMap<Ring> rings_;
00120     StringHashMap<Position> residues_with_rings_;
00121     std::vector<Expression> expressions_;
00122     
00123     double carlsonEllipticalIntegral1_(double, double, double); // Carlson elliptical Integral of 1st kind
00124     double carlsonEllipticalIntegral2_(double, double, double); // Carlson elliptical Integral of 2nd kind
00125     double legendreEllipticalIntegral1_(double, double);  // Legendre elliptical Integral of 1st kind
00126     double legendreEllipticalIntegral2_(double, double);  // Legendre elliptical Integral of 2nd kind
00127   };
00128   
00129 } // namespace BALL