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OpenMS
2.6.0
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50 #define ISOSPEC_GOT_SYSTEM_MMAN false
51 #define ISOSPEC_GOT_MMAN false
52 #define ISOSPEC_BUILDING_OPENMS true
54 #include <OpenMS/../../thirdparty/IsoSpec/IsoSpec/isoSpec++.h>
102 virtual bool nextConf() = 0;
111 virtual Peak1D getConf() = 0;
120 virtual double getMass() = 0;
129 virtual double getIntensity() = 0;
141 virtual double getLogIntensity() = 0;
228 const std::vector<int>& atomCounts,
229 const std::vector<std::vector<double> >& isotopeMasses,
230 const std::vector<std::vector<double> >& isotopeProbabilities,
239 virtual inline bool nextConf() override final {
return ILG.advanceToNextConfiguration(); };
241 virtual inline double getMass() override final {
return ILG.mass(); };
242 virtual inline double getIntensity() override final {
return ILG.prob(); };
243 virtual inline double getLogIntensity() override final {
return ILG.lprob(); };
246 IsoSpec::IsoLayeredGenerator ILG;
289 const std::vector<int>& atomCounts,
290 const std::vector<std::vector<double> >& isotopeMasses,
291 const std::vector<std::vector<double> >& isotopeProbabilities,
301 virtual inline bool nextConf() override final {
return ITG.advanceToNextConfiguration(); };
303 virtual inline double getMass() override final {
return ITG.mass(); };
304 virtual inline double getIntensity() override final {
return ITG.prob(); };
305 virtual inline double getLogIntensity() override final {
return ITG.lprob(); };
309 IsoSpec::IsoThresholdGenerator ITG;
341 const std::vector<int>& atomCounts,
342 const std::vector<std::vector<double> >& isotopeMasses,
343 const std::vector<std::vector<double> >& isotopeProbabilities);
351 virtual inline bool nextConf() override final {
return IOG.advanceToNextConfiguration(); };
353 virtual inline double getMass() override final {
return IOG.mass(); };
354 virtual inline double getIntensity() override final {
return IOG.prob(); };
355 virtual inline double getLogIntensity() override final {
return IOG.lprob(); };
358 IsoSpec::IsoOrderedGenerator IOG;
404 const std::vector<int>& atomCounts,
405 const std::vector<std::vector<double> >& isotopeMasses,
406 const std::vector<std::vector<double> >& isotopeProbabilities,
408 bool do_p_trim =
false);
419 IsoSpec::IsoLayeredGenerator
ILG;
463 const std::vector<int>& atomCounts,
464 const std::vector<std::vector<double> >& isotopeMasses,
465 const std::vector<std::vector<double> >& isotopeProbabilities,
478 IsoSpec::IsoThresholdGenerator
ITG;
virtual Peak1D getConf() override final
Obtain the current isotopologue.
Definition: IsoSpecWrapper.h:352
virtual Peak1D getConf() override final
Obtain the current isotopologue.
Definition: IsoSpecWrapper.h:240
virtual ~IsoSpecWrapper()
Definition: IsoSpecWrapper.h:178
virtual bool nextConf() override final
Move the generator to a next isotopologue.
Definition: IsoSpecWrapper.h:239
virtual double getIntensity() override final
Obtain the intensity (probability, relative peak height) of the current configuration.
Definition: IsoSpecWrapper.h:304
virtual double getIntensity() override final
Obtain the intensity (probability, relative peak height) of the current configuration.
Definition: IsoSpecWrapper.h:354
virtual double getIntensity() override final
Obtain the intensity (probability, relative peak height) of the current configuration.
Definition: IsoSpecWrapper.h:242
A convenience class for the IsoSpec algorithm - easier to use than the IsoSpecGeneratorWrapper classe...
Definition: IsoSpecWrapper.h:152
A non-generator version of IsoSpecThresholdGeneratorWrapper.
Definition: IsoSpecWrapper.h:444
Provides a threshold-based generator of isotopologues: generates all isotopologues more probable than...
Definition: IsoSpecWrapper.h:270
virtual Peak1D getConf() override final
Obtain the current isotopologue.
Definition: IsoSpecWrapper.h:302
Generate a p-set of configurations for a given p (that is, a set of configurations such that their pr...
Definition: IsoSpecWrapper.h:211
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
virtual double getMass() override final
Obtain the mass of the current isotopologue.
Definition: IsoSpecWrapper.h:241
virtual double getMass() override final
Obtain the mass of the current isotopologue.
Definition: IsoSpecWrapper.h:303
virtual bool nextConf() override final
Move the generator to a next isotopologue.
Definition: IsoSpecWrapper.h:351
const bool do_p_trim
Definition: IsoSpecWrapper.h:421
IsoSpec::IsoLayeredGenerator ILG
Definition: IsoSpecWrapper.h:419
A 1-dimensional raw data point or peak.
Definition: Peak1D.h:54
virtual double getMass() override final
Obtain the mass of the current isotopologue.
Definition: IsoSpecWrapper.h:353
Definition: IsotopeDistribution.h:64
IsoSpec::IsoThresholdGenerator ITG
Definition: IsoSpecWrapper.h:478
virtual bool nextConf() override final
Move the generator to a next isotopologue.
Definition: IsoSpecWrapper.h:301
Generate the stream of configurations, ordered from most likely to least likely.
Definition: IsoSpecWrapper.h:328
Interface for the IsoSpec algorithm - a generator of infinitely-resolved theoretical spectra.
Definition: IsoSpecWrapper.h:87
Create a p-set of configurations for a given p (that is, a set of configurations such that their prob...
Definition: IsoSpecWrapper.h:386
virtual ~IsoSpecGeneratorWrapper()
Destructor.
Definition: IsoSpecWrapper.h:146
const double target_prob
Definition: IsoSpecWrapper.h:420