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
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
38namespace BALL
39{
40 class Atom;
41
48 : public ShiftModule
49 {
50 public:
51
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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
184
185} //namespace BALL
186
187#endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
Definition: constants.h:13
char Atom[5]
Definition: PDBdefs.h:257
vector< vector< String > > equivalency_atoms_
static const String AVERAGE_SECTION_NAME
Name of the section containing averaged atoms in the config file.
const String & getExpression() const
void setAtomIgnoring(bool flag=true)
static const String IGNORE_SECTION_NAME
Name of the section containing ignored atoms in the config file.
virtual void init(const String &filename)
void setExpression(const String &expression)
const PeakList1D & getPeakList() const
void setWidth(float width)
void setAtomAveraging(bool flag=true)
#define BALL_EXPORT
Definition: COMMON/global.h:50