OpenMS  2.4.0
ComplementFilter.h
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31 // $Maintainer: Timo Sachsenberg $
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34 //
35 #pragma once
36 
38 
39 #include <map>
40 #include <cmath>
41 
42 namespace OpenMS
43 {
51  class OPENMS_DLLAPI ComplementFilter :
52  public FilterFunctor
53  {
54 public:
55 
56  // @name Constructors and Destructors
60 
62  ComplementFilter(const ComplementFilter & source);
63 
65  ~ComplementFilter() override;
67 
68  // @name Operators
70  ComplementFilter & operator=(const ComplementFilter & source);
73 
74  // @name Accessors
76  static FilterFunctor * create() { return new ComplementFilter(); }
77 
79  template <typename SpectrumType>
80  double apply(SpectrumType & spectrum)
81  {
82  if (spectrum.size() < 2)
83  {
84  return 0;
85  }
86  double tolerance = (double)param_.getValue("tolerance");
87  double parentmass = 0.0;
88  if (!spectrum.getPrecursors().empty()) parentmass = spectrum.getPrecursors()[0].getMZ();
89  double result(0);
90 
91  spectrum.sortByPosition();
92 
94  Size j = spectrum.size() - 1;
95  for (Size i = 0; i < spectrum.size() && i <= j; /*++i*/)
96  {
97  double sum = spectrum[i].getPosition()[0] + spectrum[j].getPosition()[0];
98 
99  if (std::fabs(sum - parentmass) < tolerance)
100  {
101  result += spectrum[i].getIntensity() + spectrum[j].getIntensity();
102  }
103 
104  if (sum < parentmass)
105  {
106  ++i;
107  }
108  else
109  {
110  if (sum > parentmass)
111  {
112  --j;
113  }
114  }
115  }
116 
117  return result;
118  }
119 
121  static const String getProductName()
122  {
123  return "ComplementFilter";
124  }
125 
127 
128  };
129 }
A more convenient string class.
Definition: String.h:57
static double sum(IteratorType begin, IteratorType end)
Calculates the sum of a range of values.
Definition: StatisticFunctions.h:121
void sortByPosition()
Lexicographically sorts the peaks by their position.
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
The representation of a 1D spectrum.
Definition: MSSpectrum.h:66
double apply(SpectrumType &spectrum)
returns the total intensity of peak pairs which could result from complementing fragments ...
Definition: ComplementFilter.h:80
A FilterFunctor extracts some spectrum characteristics for quality assessment.
Definition: FilterFunctor.h:44
const std::vector< Precursor > & getPrecursors() const
returns a const reference to the precursors
total intensity of peak pairs that could result from complementing fragments of charge state 1 ...
Definition: ComplementFilter.h:51
static FilterFunctor * create()
Definition: ComplementFilter.h:76
size_t Size
Size type e.g. used as variable which can hold result of size()
Definition: Types.h:127
static const String getProductName()
returns the name for registration at the factory
Definition: ComplementFilter.h:121