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TheoreticalSpectrumGenerator.h
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34 
35 #ifndef OPENMS_CHEMISTRY_THEORETICALSPECTRUMGENERATOR_H
36 #define OPENMS_CHEMISTRY_THEORETICALSPECTRUMGENERATOR_H
37 
41 
42 namespace OpenMS
43 {
44  class AASequence;
45 
53  class OPENMS_DLLAPI TheoreticalSpectrumGenerator :
54  public DefaultParamHandler
55  {
56 public:
57 
63 
66 
70 
73 
77  virtual void getSpectrum(RichPeakSpectrum & spec, const AASequence & peptide, Int charge = 1);
79 
81  virtual void addPeaks(RichPeakSpectrum & spectrum, const AASequence & peptide, Residue::ResidueType res_type, Int charge = 1);
82 
84  virtual void addPrecursorPeaks(RichPeakSpectrum & spec, const AASequence & peptide, Int charge = 1);
85 
87  void addAbundantImmoniumIons(RichPeakSpectrum & spec);
89 
90 protected:
92  };
93 }
94 
95 #endif
Generates theoretical spectra with various options.
Definition: TheoreticalSpectrumGenerator.h:53
Representation of a peptide/protein sequence.
Definition: AASequence.h:84
A 1-dimensional raw data point or peak mith meta information.
Definition: RichPeak1D.h:52
RichPeak1D p_
Definition: TheoreticalSpectrumGenerator.h:91
ResidueType
Definition: Residue.h:361
A base class for all classes handling default parameters.
Definition: DefaultParamHandler.h:90
int Int
Signed integer type.
Definition: Types.h:100

OpenMS / TOPP release 1.11.1 Documentation generated on Thu Nov 14 2013 11:19:22 using doxygen 1.8.5