OpenMS  3.0.0
FineIsotopePatternGenerator.h
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34 
35 #pragma once
36 
38 
39 namespace OpenMS
40 {
41 
122  class OPENMS_DLLAPI FineIsotopePatternGenerator
123  : public IsotopePatternGenerator
124  {
125 
126  public:
127 
132  FineIsotopePatternGenerator() = default;
133 
148  FineIsotopePatternGenerator(double stop_condition, bool use_total_prob = true, bool absolute = false) :
149  stop_condition_(stop_condition),
150  absolute_(absolute),
151  use_total_prob_(use_total_prob)
152  {}
153 
165  IsotopeDistribution run(const EmpiricalFormula&) const override;
166 
168  void setThreshold(double stop_condition)
169  {
170  stop_condition_ = stop_condition;
171  }
172 
174  double getThreshold() const
175  {
176  return stop_condition_;
177  }
178 
180  void setAbsolute(bool absolute)
181  {
182  absolute_ = absolute;
183  }
184 
186  bool getAbsolute() const
187  {
188  return absolute_;
189  }
190 
192  void setTotalProbability(bool total)
193  {
194  use_total_prob_ = total;
195  }
196 
198  bool getTotalProbability() const
199  {
200  return use_total_prob_;
201  }
202 
203  protected:
204  double stop_condition_ = 0.01;
205  bool absolute_ = false;
206  bool use_total_prob_ = true;
207 
208  };
209 
210 } // namespace OpenMS
211 
OpenMS::FineIsotopePatternGenerator::setThreshold
void setThreshold(double stop_condition)
Set probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:168
OpenMS::FineIsotopePatternGenerator::getTotalProbability
bool getTotalProbability() const
Returns whether total probability should be computed (see FineIsotopePatternGenerator() )
Definition: FineIsotopePatternGenerator.h:198
OpenMS::FineIsotopePatternGenerator::FineIsotopePatternGenerator
FineIsotopePatternGenerator(double stop_condition, bool use_total_prob=true, bool absolute=false)
Constructor.
Definition: FineIsotopePatternGenerator.h:148
OpenMS::FineIsotopePatternGenerator
Isotope pattern generator for fine isotope distributions.
Definition: FineIsotopePatternGenerator.h:122
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47
IsotopePatternGenerator.h
OpenMS::FineIsotopePatternGenerator::getThreshold
double getThreshold() const
Get probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:174
OpenMS::IsotopePatternGenerator
Provides an interface for different isotope pattern generator methods.
Definition: IsotopePatternGenerator.h:67
OpenMS::IsotopeDistribution
Definition: IsotopeDistribution.h:64
OpenMS::EmpiricalFormula
Representation of an empirical formula.
Definition: EmpiricalFormula.h:84
OpenMS::FineIsotopePatternGenerator::getAbsolute
bool getAbsolute() const
Returns whether threshold is absolute or relative probability (ignored if use_total_prob is true,...
Definition: FineIsotopePatternGenerator.h:186
OpenMS::FineIsotopePatternGenerator::setTotalProbability
void setTotalProbability(bool total)
Set whether total probability should be computed (see FineIsotopePatternGenerator() )
Definition: FineIsotopePatternGenerator.h:192
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:180