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FineIsotopePatternGenerator.h
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31 // $Maintainer: Hannes Rost $
32 // $Authors: Hannes Rost $
33 // --------------------------------------------------------------------------
34
35 #pragma once
36
37 #include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopePatternGenerator.h>
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::FineIsotopePatternGenerator
FineIsotopePatternGenerator(double stop_condition, bool use_total_prob=true, bool absolute=false)
Constructor.
Definition: FineIsotopePatternGenerator.h:135
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
OpenMS::IsotopeDistribution
Definition: IsotopeDistribution.h:64
OpenMS::FineIsotopePatternGenerator::getThreshold
double getThreshold() const
Get probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:161
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
IsotopePatternGenerator.h
OpenMS::IsotopePatternGenerator
Provides an interface for different isotope pattern generator methods.
Definition: IsotopePatternGenerator.h:53
OpenMS
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
OpenMS::FineIsotopePatternGenerator::setThreshold
void setThreshold(double stop_condition)
Set probability stop condition (lower values generate fewer results)
Definition: FineIsotopePatternGenerator.h:155
OpenMS::FineIsotopePatternGenerator
Isotope pattern generator for fine isotope distributions.
Definition: FineIsotopePatternGenerator.h:109
OpenMS::EmpiricalFormula
Representation of an empirical formula.
Definition: EmpiricalFormula.h:82
OpenMS::FineIsotopePatternGenerator::getTotalProbability
bool getTotalProbability() const
Returns whether total probability should be computed.
Definition: FineIsotopePatternGenerator.h:185