BALL  1.5.0
createSpectrumProcessor.h
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1 // -*- Mode: C++; tab-width: 2; -*-
2 // vi: set ts=2:
3 //
4 // $Id: createSpectrumProcessor.h,v 1.26 2005/12/23 17:01:55 amoll Exp $
5 //
6 
7 #ifndef BALL_NMR_CREATESPECTRUMPROCESSOR_H
8 #define BALL_NMR_CREATESPECTRUMPROCESSOR_H
9 
10 #ifndef BALL_NMR_PEAK_H
11 # include <BALL/NMR/peak.h>
12 #endif
13 
14 #ifndef BALL_NMR_PEAKLIST_H
15 # include <BALL/NMR/peakList.h>
16 #endif
17 
18 #ifndef BALL_KERNEL_ATOM_H
19 # include <BALL/KERNEL/atom.h>
20 #endif
21 
22 #ifndef BALL_DATATYPE_REGULARDATA1D_H
24 #endif
25 
26 #ifndef BALL_KERNEL_EXPRESSION_H
27 # include <BALL/KERNEL/expression.h>
28 #endif
29 
30 #ifndef BALL_DATATYPE_STRINGHASHSET_H
32 #endif
33 
34 #ifndef BALL_NMR_SHIFTMODULE_H
35 # include <BALL/NMR/shiftModule.h>
36 #endif
37 
38 namespace BALL
39 {
40  class Atom;
41 
48  : public ShiftModule
49  {
50  public:
51 
55 
58 
61 
63 
66 
75 
78  virtual ~CreateSpectrumProcessor();
79 
81 
84 
93  virtual void init();
94 
103  virtual void init(const String& filename);
104 
107  virtual bool start()
108  ;
109 
112  virtual Processor::Result operator () (Composite& atom)
113  ;
114 
117  const PeakList1D& getPeakList() const;
118 
120 
123 
125  void setWidth(float width)
126  ;
127 
129  float getWidth() const
130  ;
131 
133  void setAtomAveraging(bool flag = true)
134  ;
135 
137  bool getAtomAveraging() const
138  ;
139 
141  void setAtomIgnoring(bool flag = true)
142  ;
143 
145  bool getAtomIgnoring() const
146  ;
147 
149  void setExpression(const String& expression)
150  ;
151 
152  const String& getExpression() const
153  ;
154 
156 
157  protected:
158 
161  vector<String> equivalency_residues_;
162  vector<vector<String> > equivalency_atoms_;
163  float width_;
167  };
168 
183  BALL_EXPORT const RegularData1D& operator << (RegularData1D& data, const PeakList1D& peak_list) ;
184 
185 } //namespace BALL
186 
187 #endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
char Atom[5]
Definition: PDBdefs.h:257
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
static const String AVERAGE_SECTION_NAME
Name of the section containing averaged atoms in the config file.
#define BALL_EXPORT
Definition: COMMON/global.h:50
Definition: constants.h:12
vector< vector< String > > equivalency_atoms_
static const String IGNORE_SECTION_NAME
Name of the section containing ignored atoms in the config file.