BALL  1.5.0
createSpectrumProcessor.h
Go to the documentation of this file.
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 
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 
184 
185 } //namespace BALL
186 
187 #endif // BALL_NMR_CREATESPECTRUMPROCESSOR_H
BALL::CreateSpectrumProcessor::getAtomIgnoring
bool getAtomIgnoring() const
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::CreateSpectrumProcessor::use_ignore_table_
bool use_ignore_table_
Definition: createSpectrumProcessor.h:165
peakList.h
BALL::CreateSpectrumProcessor::getWidth
float getWidth() const
BALL::ShiftModule
Definition: shiftModule.h:43
BALL::CreateSpectrumProcessor::peaklist_
PeakList1D peaklist_
Definition: createSpectrumProcessor.h:159
BALL::CreateSpectrumProcessor::use_averaging_
bool use_averaging_
Definition: createSpectrumProcessor.h:164
BALL::CreateSpectrumProcessor::setWidth
void setWidth(float width)
BALL::TRegularData1D< float >
BALL::CreateSpectrumProcessor::ignore_atoms_
StringHashSet ignore_atoms_
Definition: createSpectrumProcessor.h:160
BALL::PeakList< Peak< float > >
BALL::CreateSpectrumProcessor::getPeakList
const PeakList1D & getPeakList() const
BALL::CreateSpectrumProcessor::AVERAGE_SECTION_NAME
static const String AVERAGE_SECTION_NAME
Name of the section containing averaged atoms in the config file.
Definition: createSpectrumProcessor.h:60
BALL::CreateSpectrumProcessor::expression_
Expression expression_
Definition: createSpectrumProcessor.h:166
BALL::CreateSpectrumProcessor::equivalency_atoms_
vector< vector< String > > equivalency_atoms_
Definition: createSpectrumProcessor.h:162
BALL::String
Definition: string.h:57
BALL::CreateSpectrumProcessor::getExpression
const String & getExpression() const
BALL::Expression
Definition: expression.h:80
BALL::CreateSpectrumProcessor::init
virtual void init()
BALL
Definition: constants.h:13
shiftModule.h
BALL::CreateSpectrumProcessor::CreateSpectrumProcessor
CreateSpectrumProcessor()
BALL::HashSet< String >
BALL::PDB::Atom
char Atom[5]
Definition: PDBdefs.h:257
BALL::CreateSpectrumProcessor::getAtomAveraging
bool getAtomAveraging() const
BALL::CreateSpectrumProcessor::IGNORE_SECTION_NAME
static const String IGNORE_SECTION_NAME
Name of the section containing ignored atoms in the config file.
Definition: createSpectrumProcessor.h:57
BALL::Composite
Definition: composite.h:74
BALL::CreateSpectrumProcessor
Definition: createSpectrumProcessor.h:49
BALL::CreateSpectrumProcessor::setAtomAveraging
void setAtomAveraging(bool flag=true)
stringHashSet.h
atom.h
BALL::CreateSpectrumProcessor::~CreateSpectrumProcessor
virtual ~CreateSpectrumProcessor()
BALL::CreateSpectrumProcessor::setAtomIgnoring
void setAtomIgnoring(bool flag=true)
BALL::CreateSpectrumProcessor::init
virtual void init(const String &filename)
BALL::CreateSpectrumProcessor::start
virtual bool start()
BALL::CreateSpectrumProcessor::width_
float width_
Definition: createSpectrumProcessor.h:163
expression.h
peak.h
BALL::operator<<
BALL_EXPORT std::ostream & operator<<(std::ostream &os, const Exception::GeneralException &e)
BALL::CreateSpectrumProcessor::equivalency_residues_
vector< String > equivalency_residues_
Definition: createSpectrumProcessor.h:161
BALL::Processor::Result
int Result
Definition: processor.h:36
regularData1D.h
BALL::CreateSpectrumProcessor::setExpression
void setExpression(const String &expression)