OpenMS  3.0.0
IsotopeModel.h
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31 // $Maintainer: Timo Sachsenberg $
32 // $Authors: Clemens Groepl, Chris Bielow $
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34 
35 
36 #pragma once
37 
40 
41 namespace OpenMS
42 {
43  class EmpiricalFormula;
44 
58  class OPENMS_DLLAPI IsotopeModel :
59  public InterpolationModel
60  {
61 
62 public:
65 
66  enum Averagines {C = 0, H, N, O, S, AVERAGINE_NUM};
67 
69  IsotopeModel();
70 
72  IsotopeModel(const IsotopeModel & source);
73 
75  ~IsotopeModel() override;
76 
78  virtual IsotopeModel & operator=(const IsotopeModel & source);
79 
80  UInt getCharge() const;
81 
83  static BaseModel<1> * create()
84  {
85  return new IsotopeModel();
86  }
87 
89  static const String getProductName()
90  {
91  return "IsotopeModel";
92  }
93 
101  void setOffset(CoordinateType offset) override;
102 
103  CoordinateType getOffset();
104 
106  EmpiricalFormula getFormula();
107 
109  virtual void setSamples(const EmpiricalFormula & formula);
110 
113 
118  CoordinateType getCenter() const override;
119 
125  const IsotopeDistribution & getIsotopeDistribution() const;
126 
127 
128 protected:
131 
135  double averagine_[AVERAGINE_NUM];
140 
141  void updateMembers_() override;
142 
143  };
144 }
145 
OpenMS::IsotopeModel::isotope_lorentz_fwhm_
CoordinateType isotope_lorentz_fwhm_
Definition: IsotopeModel.h:130
double
OpenMS::String
A more convenient string class.
Definition: String.h:58
OpenMS::IsotopeModel::Averagines
Averagines
Definition: IsotopeModel.h:66
OpenMS::InterpolationModel::setSamples
virtual void setSamples()
set sample/supporting points of interpolation wrt params.
Definition: InterpolationModel.h:163
OpenMS::IsotopeModel
Isotope distribution approximated using linear interpolation.
Definition: IsotopeModel.h:58
OpenMS::IsotopeModel::S
Definition: IsotopeModel.h:66
OpenMS::IsotopeModel::max_isotope_
Int max_isotope_
Definition: IsotopeModel.h:136
OpenMS::IsotopeModel::monoisotopic_mz_
CoordinateType monoisotopic_mz_
Definition: IsotopeModel.h:134
OpenMS::IsotopeModel::charge_
UInt charge_
Definition: IsotopeModel.h:132
OpenMS::IsotopeModel::mean_
CoordinateType mean_
Definition: IsotopeModel.h:133
OpenMS::Int
int Int
Signed integer type.
Definition: Types.h:102
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
OpenMS::IsotopeModel::CoordinateType
InterpolationModel::CoordinateType CoordinateType
Definition: IsotopeModel.h:63
IsotopeDistribution.h
OpenMS::InterpolationModel
Abstract class for 1D-models that are approximated using linear interpolation.
Definition: InterpolationModel.h:54
OpenMS::IsotopeModel::create
static BaseModel< 1 > * create()
create new IsotopeModel object (needed by Factory)
Definition: IsotopeModel.h:83
OpenMS::UInt
unsigned int UInt
Unsigned integer type.
Definition: Types.h:94
InterpolationModel.h
OpenMS::IsotopeDistribution
Definition: IsotopeDistribution.h:64
OpenMS::EmpiricalFormula
Representation of an empirical formula.
Definition: EmpiricalFormula.h:84
OpenMS::IsotopeModel::getProductName
static const String getProductName()
name of the model (needed by Factory)
Definition: IsotopeModel.h:89
OpenMS::IsotopeModel::trim_right_cutoff_
double trim_right_cutoff_
Definition: IsotopeModel.h:137
OpenMS::IsotopeModel::IntensityType
InterpolationModel::CoordinateType IntensityType
Definition: IsotopeModel.h:64
OpenMS::BaseModel< 1 >
OpenMS::IsotopeModel::isotope_stdev_
CoordinateType isotope_stdev_
Definition: IsotopeModel.h:129
OpenMS::IsotopeModel::isotope_distribution_
IsotopeDistribution isotope_distribution_
Definition: IsotopeModel.h:139
OpenMS::IsotopeModel::isotope_distance_
double isotope_distance_
Definition: IsotopeModel.h:138