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LCMSCData.h
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31 // $Maintainer: Florian Zeller $
32 // $Authors: Lukas Mueller, Markus Mueller $
33 // --------------------------------------------------------------------------
34 //
36 //
37 // PEAK DETECTION OF FOURIER TRANSFORME MS INSTRUMENT DATA
38 //
39 // written by Markus Mueller, markus.mueller@imsb.biol.ethz.ch
40 // and Lukas Mueller, Lukas.Mueller@imsb.biol.ethz.ch
41 // October 2005
42 //
43 // Ported to OpenMS by Florian Zeller, florian.zeller@bsse.ethz.ch
44 // December 2010
45 //
46 // Group of Prof. Ruedi Aebersold, IMSB, ETH Hoenggerberg, Zurich
47 //
48 //
49 
50 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_SUPERHIRN_LCMSCDATA_H
51 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_SUPERHIRN_LCMSCDATA_H
52 
53 namespace OpenMS
54 {
55 
56  typedef std::map<int, LCElutionPeak> elution_peak_list;
57  typedef std::map<int, LCElutionPeak>::iterator elution_peak_list_ITERATOR;
58  typedef std::map<double, elution_peak_list> MZ_LIST;
59  typedef MZ_LIST::iterator MZ_LIST_ITERATOR;
60 
61 
62  class OPENMS_DLLAPI LCMSCData
63  {
64 public:
65 
66  LCMSCData();
67  LCMSCData(const LCMSCData &);
68  LCMSCData(const LCMSCData *);
69  virtual ~LCMSCData();
70 
72  // overload operators:
73  LCMSCData & operator=(const LCMSCData &);
74 
76  // start here all the get / set
77  // function to access the
78  // variables of the class
79 
80  // start / end of the mz list:
81  MZ_LIST_ITERATOR get_DATA_start(){return DATA.begin(); }
82  MZ_LIST_ITERATOR get_DATA_end(){return DATA.end(); }
83 
84  // find data of a specific m/z:
85  MZ_LIST_ITERATOR get_MZ_by_iterator(double);
86  // add data into the structure:
87  void add_LC_elution_peak(double, LCElutionPeak *);
88 
89  // get a list of m/z observed in a scan +/- scan_tolerance:
90  // return the area of the LC elution peaks
91  std::vector<LCElutionPeak> get_MZ_list(int);
92  std::vector<LCElutionPeak> get_MZ_list(int, int);
93 
94  // get all extracted LC peaks:
95  std::vector<LCElutionPeak *> get_ALL_peak();
96  // get a vector with all LC peaks ordered by their score:
97  std::vector<LCElutionPeak *> get_ALL_peak_ordered();
98 
99 
100  /*
102  // operator which compares LC elution peaks
103  // by their score:
104  struct OPERATOR_LC_PEAK{
105  bool operator()(LCElutionPeak* A,LCElutionPeak* B) const{
106  return A->get_LC_score() < B->get_LC_score();
107  }
108  };
109  */
110 
111  // minimal MS peak intensity allowed:
112  // static float intensity_min_threshold;
113 
114 
115 
116 protected:
117 
118  // main data struture:
120 
121 
122  };
123 
124 } // ns
125 
126 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_SUPERHIRN_LCMSCDATA_H
MZ_LIST_ITERATOR get_DATA_end()
Definition: LCMSCData.h:82
std::map< int, LCElutionPeak > elution_peak_list
Definition: LCMSCData.h:56
std::map< double, elution_peak_list > MZ_LIST
Definition: LCMSCData.h:58
MZ_LIST_ITERATOR get_DATA_start()
Definition: LCMSCData.h:81
MZ_LIST::iterator MZ_LIST_ITERATOR
Definition: LCMSCData.h:59
std::map< int, LCElutionPeak >::iterator elution_peak_list_ITERATOR
Definition: LCMSCData.h:57
MZ_LIST DATA
Definition: LCMSCData.h:119
Definition: LCElutionPeak.h:65
Definition: LCMSCData.h:62

OpenMS / TOPP release 1.11.1 Documentation generated on Thu Nov 14 2013 11:19:16 using doxygen 1.8.5