OpenMS  2.8.0
FineIsotopePatternGenerator.h
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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 
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 override;
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 
Representation of an empirical formula.
Definition: EmpiricalFormula.h:82
Isotope pattern generator for fine isotope distributions.
Definition: FineIsotopePatternGenerator.h:111
void setAbsolute(bool absolute)
Set whether threshold is absolute or relative probability (ignored if use_total_prob is true,...
Definition: FineIsotopePatternGenerator.h:167
bool getTotalProbability() const
Returns whether total probability should be computed.
Definition: FineIsotopePatternGenerator.h:185
bool getAbsolute() const
Returns whether threshold is absolute or relative probability (ignored if use_total_prob is true,...
Definition: FineIsotopePatternGenerator.h:173
FineIsotopePatternGenerator()=default
Default Constructor.
IsotopeDistribution run(const EmpiricalFormula &) const override
Creates an isotope distribution from an empirical sum formula.
double getThreshold() const
Get probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:161
void setThreshold(double stop_condition)
Set probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:155
FineIsotopePatternGenerator(double stop_condition, bool use_total_prob=true, bool absolute=false)
Constructor.
Definition: FineIsotopePatternGenerator.h:135
void setTotalProbability(bool total)
Set whether total probability should be computed.
Definition: FineIsotopePatternGenerator.h:179
Definition: IsotopeDistribution.h:65
Provides an interface for different isotope pattern generator methods.
Definition: IsotopePatternGenerator.h:54
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:47