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OpenMS
2.5.0
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50 #define ISOSPEC_GOT_SYSTEM_MMAN false
51 #define ISOSPEC_GOT_MMAN false
53 #include <OpenMS/../../thirdparty/IsoSpec/IsoSpec/isoSpec++.h>
101 virtual bool nextConf() = 0;
110 virtual Peak1D getConf() = 0;
119 virtual double getMass() = 0;
128 virtual double getIntensity() = 0;
140 virtual double getLogIntensity() = 0;
223 const std::vector<int>& atomCounts,
224 const std::vector<std::vector<double> >& isotopeMasses,
225 const std::vector<std::vector<double> >& isotopeProbabilities,
227 bool do_p_trim =
false);
235 virtual inline bool nextConf() override final {
return ILG.advanceToNextConfiguration(); };
237 virtual inline double getMass() override final {
return ILG.mass(); };
238 virtual inline double getIntensity() override final {
return ILG.prob(); };
239 virtual inline double getLogIntensity() override final {
return ILG.lprob(); };
242 IsoSpec::IsoLayeredGenerator ILG;
285 const std::vector<int>& atomCounts,
286 const std::vector<std::vector<double> >& isotopeMasses,
287 const std::vector<std::vector<double> >& isotopeProbabilities,
297 virtual inline bool nextConf() override final {
return ITG.advanceToNextConfiguration(); };
299 virtual inline double getMass() override final {
return ITG.mass(); };
300 virtual inline double getIntensity() override final {
return ITG.prob(); };
301 virtual inline double getLogIntensity() override final {
return ITG.lprob(); };
305 IsoSpec::IsoThresholdGenerator ITG;
337 const std::vector<int>& atomCounts,
338 const std::vector<std::vector<double> >& isotopeMasses,
339 const std::vector<std::vector<double> >& isotopeProbabilities);
347 virtual inline bool nextConf() override final {
return IOG.advanceToNextConfiguration(); };
349 virtual inline double getMass() override final {
return IOG.mass(); };
350 virtual inline double getIntensity() override final {
return IOG.prob(); };
351 virtual inline double getLogIntensity() override final {
return IOG.lprob(); };
354 IsoSpec::IsoOrderedGenerator IOG;
400 const std::vector<int>& atomCounts,
401 const std::vector<std::vector<double> >& isotopeMasses,
402 const std::vector<std::vector<double> >& isotopeProbabilities,
404 bool do_p_trim =
false);
415 IsoSpec::IsoLayeredGenerator
ILG;
458 const std::vector<int>& atomCounts,
459 const std::vector<std::vector<double> >& isotopeMasses,
460 const std::vector<std::vector<double> >& isotopeProbabilities,
473 IsoSpec::IsoThresholdGenerator
ITG;
virtual Peak1D getConf() override final
Obtain the current isotopologue.
Definition: IsoSpecWrapper.h:348
virtual Peak1D getConf() override final
Obtain the current isotopologue.
Definition: IsoSpecWrapper.h:236
virtual ~IsoSpecWrapper()
Definition: IsoSpecWrapper.h:177
virtual bool nextConf() override final
Move the generator to a next isotopologue.
Definition: IsoSpecWrapper.h:235
virtual double getIntensity() override final
Obtain the intensity (probability, relative peak height) of the current configuration.
Definition: IsoSpecWrapper.h:300
virtual double getIntensity() override final
Obtain the intensity (probability, relative peak height) of the current configuration.
Definition: IsoSpecWrapper.h:350
virtual double getIntensity() override final
Obtain the intensity (probability, relative peak height) of the current configuration.
Definition: IsoSpecWrapper.h:238
A convenience class for the IsoSpec algorithm - easier to use than the IsoSpecGeneratorWrapper classe...
Definition: IsoSpecWrapper.h:151
A non-generator version of IsoSpecThresholdGeneratorWrapper.
Definition: IsoSpecWrapper.h:439
Provides a threshold-based generator of isotopologues: generates all isotopologues more probable than...
Definition: IsoSpecWrapper.h:266
virtual Peak1D getConf() override final
Obtain the current isotopologue.
Definition: IsoSpecWrapper.h:298
Generate a p-set of configurations for a given p (that is, a set of configurations such that their pr...
Definition: IsoSpecWrapper.h:205
Main OpenMS namespace.
Definition: FeatureDeconvolution.h:46
virtual double getMass() override final
Obtain the mass of the current isotopologue.
Definition: IsoSpecWrapper.h:237
virtual double getMass() override final
Obtain the mass of the current isotopologue.
Definition: IsoSpecWrapper.h:299
virtual bool nextConf() override final
Move the generator to a next isotopologue.
Definition: IsoSpecWrapper.h:347
IsoSpec::IsoLayeredGenerator ILG
Definition: IsoSpecWrapper.h:415
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:349
Definition: IsotopeDistribution.h:64
IsoSpec::IsoThresholdGenerator ITG
Definition: IsoSpecWrapper.h:473
virtual bool nextConf() override final
Move the generator to a next isotopologue.
Definition: IsoSpecWrapper.h:297
Generate the stream of configurations, ordered from most likely to least likely.
Definition: IsoSpecWrapper.h:324
Interface for the IsoSpec algorithm - a generator of infinitely-resolved theoretical spectra.
Definition: IsoSpecWrapper.h:86
Create a p-set of configurations for a given p (that is, a set of configurations such that their prob...
Definition: IsoSpecWrapper.h:382
virtual ~IsoSpecGeneratorWrapper()
Destructor.
Definition: IsoSpecWrapper.h:145