BALL 1.5.0
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johnsonBoveyShiftProcessor.h
Go to the documentation of this file.
1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: johnsonBoveyShiftProcessor.h,v 1.18 2005/12/23 17:01:56 amoll Exp $
5//
6
7#ifndef BALL_COMMON_H
8# include <BALL/common.h>
9#endif
10
11#ifndef BALL_KERNEL_EXPRESSION_H
13#endif
14
15#ifndef BALL_NMR_SHIFTMODULE_H
16# include <BALL/NMR/shiftModule.h>
17#endif
18
19#ifndef BALL_DATATYPE_STRINGHASHMAP_H
21#endif
22
23#ifndef BALL_FORMAT_PARAMETERS_H
25#endif
26
27#ifndef BALL_FORMAT_PARAMETERSECTION_H
29#endif
30
31#include <list>
32
33namespace BALL
34{
39 : public ShiftModule
40 {
41 public:
42
44
45
48
49
51 {
52 double radius;
53 double intensity;
55 std::vector<String> atom_names;
56
57 bool operator == (const Ring& ring) const;
58 bool operator != (const Ring& ring) const { return !(*this == ring);}
59 } ;
60
62
66
70 static const char* PROPERTY__RING_CURRENT_SHIFT;
72
73
77
81
85
87
90
93 virtual bool start();
94
97 virtual bool finish();
98
101 virtual Processor::Result operator () (Composite& composite);
102
104
107
110 virtual void init();
111
113
114 protected:
115
116 std::list<Atom*> proton_list_;
117 std::list<Atom*> atom_list_;
118 std::list<Residue*> aromat_list_;
121 std::vector<Expression> expressions_;
122
123 double carlsonEllipticalIntegral1_(double, double, double); // Carlson elliptical Integral of 1st kind
124 double carlsonEllipticalIntegral2_(double, double, double); // Carlson elliptical Integral of 2nd kind
125 double legendreEllipticalIntegral1_(double, double); // Legendre elliptical Integral of 1st kind
126 double legendreEllipticalIntegral2_(double, double); // Legendre elliptical Integral of 2nd kind
127 };
128
129} // namespace BALL
#define BALL_CREATE(name)
Definition create.h:62
double legendreEllipticalIntegral1_(double, double)
double carlsonEllipticalIntegral2_(double, double, double)
double carlsonEllipticalIntegral1_(double, double, double)
double legendreEllipticalIntegral2_(double, double)
#define BALL_EXPORT