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IsotopeModel.h
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31 // $Maintainer: Clemens Groepl $
32 // $Authors: Clemens Groepl, Chris Bielow $
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34 
35 
36 #ifndef OPENMS_TRANSFORMATIONS_FEATUREFINDER_ISOTOPEMODEL_H
37 #define OPENMS_TRANSFORMATIONS_FEATUREFINDER_ISOTOPEMODEL_H
38 
41 
42 namespace OpenMS
43 {
44  class EmpiricalFormula;
45 
59  class OPENMS_DLLAPI IsotopeModel :
60  public InterpolationModel
61  {
62 
63 public:
66 
67  enum Averagines {C = 0, H, N, O, S, AVERAGINE_NUM};
68 
70  IsotopeModel();
71 
73  IsotopeModel(const IsotopeModel & source);
74 
76  virtual ~IsotopeModel();
77 
79  virtual IsotopeModel & operator=(const IsotopeModel & source);
80 
81  UInt getCharge();
82 
84  static BaseModel<1> * create()
85  {
86  return new IsotopeModel();
87  }
88 
90  static const String getProductName()
91  {
92  return "IsotopeModel";
93  }
94 
102  void setOffset(CoordinateType offset);
103 
104  CoordinateType getOffset();
105 
107  EmpiricalFormula getFormula();
108 
110  void setSamples(const EmpiricalFormula & formula);
111 
116  CoordinateType getCenter() const;
117 
123  const IsotopeDistribution & getIsotopeDistribution() const;
124 
125 
126 protected:
129 
133  DoubleReal averagine_[AVERAGINE_NUM];
138 
139  void updateMembers_();
140 
141  };
142 }
143 
144 #endif // OPENMS_TRANSFORMATIONS_FEATUREFINDER_ISOTOPEMODEL_H
DoubleReal trim_right_cutoff_
Definition: IsotopeModel.h:135
A more convenient string class.
Definition: String.h:56
Int max_isotope_
Definition: IsotopeModel.h:134
Isotope distribution approximated using linear interpolation.
Definition: IsotopeModel.h:59
CoordinateType isotope_stdev_
Definition: IsotopeModel.h:127
CoordinateType isotope_lorentz_fwhm_
Definition: IsotopeModel.h:128
Isotope distribution class.
Definition: IsotopeDistribution.h:61
static const String getProductName()
name of the model (needed by Factory)
Definition: IsotopeModel.h:90
Representation of an empirical formula.
Definition: EmpiricalFormula.h:78
Abstract class for 1D-models that are approximated using linear interpolation.
Definition: InterpolationModel.h:55
Averagines
Definition: IsotopeModel.h:67
Definition: IsotopeModel.h:67
UInt charge_
Definition: IsotopeModel.h:130
InterpolationModel::CoordinateType IntensityType
Definition: IsotopeModel.h:65
InterpolationModel::CoordinateType CoordinateType
Definition: IsotopeModel.h:64
IsotopeDistribution isotope_distribution_
Definition: IsotopeModel.h:137
CoordinateType mean_
Definition: IsotopeModel.h:131
static BaseModel< 1 > * create()
create new IsotopeModel object (needed by Factory)
Definition: IsotopeModel.h:84
Feature::CoordinateType CoordinateType
Definition: AdditiveSeries.C:52
DoubleReal isotope_distance_
Definition: IsotopeModel.h:136
int Int
Signed integer type.
Definition: Types.h:100
CoordinateType monoisotopic_mz_
Definition: IsotopeModel.h:132

OpenMS / TOPP release 1.11.1 Documentation generated on Thu Nov 14 2013 11:19:15 using doxygen 1.8.5