OpenMS  2.6.0
FineIsotopePatternGenerator.h
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31 // $Maintainer: Hannes Rost $
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34 
35 #pragma once
36 
38 
39 namespace OpenMS
40 {
41 
109  class OPENMS_DLLAPI FineIsotopePatternGenerator
110  : public IsotopePatternGenerator
111  {
112 
113  public:
114 
119  FineIsotopePatternGenerator() = default;
120 
135  FineIsotopePatternGenerator(double stop_condition, bool use_total_prob = true, bool absolute = false) :
136  stop_condition_(stop_condition),
137  absolute_(absolute),
138  use_total_prob_(use_total_prob)
139  {}
140 
152  IsotopeDistribution run(const EmpiricalFormula&) const;
153 
155  void setThreshold(double stop_condition)
156  {
157  stop_condition_ = stop_condition;
158  }
159 
161  double getThreshold() const
162  {
163  return stop_condition_;
164  }
165 
167  void setAbsolute(bool absolute)
168  {
169  absolute_ = absolute;
170  }
171 
173  bool getAbsolute() const
174  {
175  return absolute_;
176  }
177 
179  void setTotalProbability(bool total)
180  {
181  use_total_prob_ = total;
182  }
183 
185  bool getTotalProbability() const
186  {
187  return use_total_prob_;
188  }
189 
190  protected:
191  double stop_condition_ = 0.01;
192  bool absolute_ = false;
193  bool use_total_prob_ = true;
194 
195  };
196 
197 } // namespace OpenMS
198 
OpenMS::FineIsotopePatternGenerator::setThreshold
void setThreshold(double stop_condition)
Set probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:155
OpenMS::FineIsotopePatternGenerator::getTotalProbability
bool getTotalProbability() const
Returns whether total probability should be computed.
Definition: FineIsotopePatternGenerator.h:185
OpenMS::FineIsotopePatternGenerator::FineIsotopePatternGenerator
FineIsotopePatternGenerator(double stop_condition, bool use_total_prob=true, bool absolute=false)
Constructor.
Definition: FineIsotopePatternGenerator.h:135
OpenMS::FineIsotopePatternGenerator
Isotope pattern generator for fine isotope distributions.
Definition: FineIsotopePatternGenerator.h:109
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
IsotopePatternGenerator.h
OpenMS::FineIsotopePatternGenerator::getThreshold
double getThreshold() const
Get probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:161
OpenMS::IsotopePatternGenerator
Provides an interface for different isotope pattern generator methods.
Definition: IsotopePatternGenerator.h:53
OpenMS::IsotopeDistribution
Definition: IsotopeDistribution.h:64
OpenMS::EmpiricalFormula
Representation of an empirical formula.
Definition: EmpiricalFormula.h:82
OpenMS::FineIsotopePatternGenerator::getAbsolute
bool getAbsolute() const
Returns whether threshold is absolute or relative probability (ignored if use_total_prob is true,...
Definition: FineIsotopePatternGenerator.h:173
OpenMS::FineIsotopePatternGenerator::setTotalProbability
void setTotalProbability(bool total)
Set whether total probability should be computed.
Definition: FineIsotopePatternGenerator.h:179
OpenMS::FineIsotopePatternGenerator::setAbsolute
void setAbsolute(bool absolute)
Set whether threshold is absolute or relative probability (ignored if use_total_prob is true,...
Definition: FineIsotopePatternGenerator.h:167