BALL  1.5.0
johnsonBoveyShiftProcessor.h
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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
12 # include <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
24 # include <BALL/FORMAT/parameters.h>
25 #endif
26 
27 #ifndef BALL_FORMAT_PARAMETERSECTION_H
29 #endif
30 
31 #include <list>
32 
33 namespace BALL
34 {
39  : public ShiftModule
40  {
41  public:
42 
44 
45 
48 
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
BALL::JohnsonBoveyShiftProcessor::Ring
Definition: johnsonBoveyShiftProcessor.h:51
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::JohnsonBoveyShiftProcessor::rings_
StringHashMap< Ring > rings_
Definition: johnsonBoveyShiftProcessor.h:119
BALL::JohnsonBoveyShiftProcessor::proton_list_
std::list< Atom * > proton_list_
Definition: johnsonBoveyShiftProcessor.h:116
BALL::operator!=
BALL_EXPORT bool operator!=(const String &s1, const String &s2)
BALL::JohnsonBoveyShiftProcessor::Ring::atom_names
std::vector< String > atom_names
Definition: johnsonBoveyShiftProcessor.h:55
BALL::ShiftModule
Definition: shiftModule.h:43
parameterSection.h
BALL::JohnsonBoveyShiftProcessor::atom_list_
std::list< Atom * > atom_list_
Definition: johnsonBoveyShiftProcessor.h:117
BALL::JohnsonBoveyShiftProcessor::init
virtual void init()
stringHashMap.h
BALL::JohnsonBoveyShiftProcessor::residues_with_rings_
StringHashMap< Position > residues_with_rings_
Definition: johnsonBoveyShiftProcessor.h:120
BALL::JohnsonBoveyShiftProcessor::PROPERTY__RING_CURRENT_SHIFT
static const char * PROPERTY__RING_CURRENT_SHIFT
Definition: johnsonBoveyShiftProcessor.h:70
BALL
Definition: constants.h:13
shiftModule.h
BALL::JohnsonBoveyShiftProcessor::JohnsonBoveyShiftProcessor
JohnsonBoveyShiftProcessor()
BALL::JohnsonBoveyShiftProcessor::Ring::intensity
double intensity
Definition: johnsonBoveyShiftProcessor.h:53
BALL::JohnsonBoveyShiftProcessor
Definition: johnsonBoveyShiftProcessor.h:40
BALL::JohnsonBoveyShiftProcessor::Ring::electrons
Size electrons
Definition: johnsonBoveyShiftProcessor.h:54
BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral1_
double carlsonEllipticalIntegral1_(double, double, double)
BALL::StringHashMap
Definition: stringHashMap.h:42
BALL::Composite
Definition: composite.h:74
BALL_SIZE_TYPE
BALL::JohnsonBoveyShiftProcessor::carlsonEllipticalIntegral2_
double carlsonEllipticalIntegral2_(double, double, double)
BALL::JohnsonBoveyShiftProcessor::start
virtual bool start()
expression.h
BALL::operator==
BALL_EXPORT bool operator==(const String &s1, const String &s2)
common.h
BALL::JohnsonBoveyShiftProcessor::aromat_list_
std::list< Residue * > aromat_list_
Definition: johnsonBoveyShiftProcessor.h:118
BALL::JohnsonBoveyShiftProcessor::expressions_
std::vector< Expression > expressions_
Definition: johnsonBoveyShiftProcessor.h:121
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62
BALL::JohnsonBoveyShiftProcessor::finish
virtual bool finish()
BALL::Processor::Result
int Result
Definition: processor.h:36
BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral1_
double legendreEllipticalIntegral1_(double, double)
BALL::JohnsonBoveyShiftProcessor::Ring::radius
double radius
Definition: johnsonBoveyShiftProcessor.h:52
BALL::JohnsonBoveyShiftProcessor::~JohnsonBoveyShiftProcessor
virtual ~JohnsonBoveyShiftProcessor()
BALL::JohnsonBoveyShiftProcessor::legendreEllipticalIntegral2_
double legendreEllipticalIntegral2_(double, double)
parameters.h