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IsoSpec
1.95
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IsoSpec
1.95
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Public Member Functions | |
| void | get_conf_signature (int *space) const override final |
| Write the signature of configuration into target memory location. It must be large enough to accomodate it. | |
| double | get_currentLThreshold () const |
| IsoLayeredGenerator (Iso &&iso, int _tabSize=1000, int _hashSize=1000, bool reorder_marginals=true, double t_prob_hint=0.99) | |
| ISOSPEC_FORCE_INLINE bool | advanceToNextConfiguration () override final |
| Advance to the next, not yet visited, most probable isotopologue. More... | |
| ISOSPEC_FORCE_INLINE bool | advanceToNextConfigurationWithinLayer () override final |
| ISOSPEC_FORCE_INLINE double | lprob () const override final |
| Get the log-probability of the current isotopologue. More... | |
| ISOSPEC_FORCE_INLINE double | mass () const override final |
| Get the mass of the current isotopologue. More... | |
| ISOSPEC_FORCE_INLINE double | prob () const override final |
| Get the probability of the current isotopologue. More... | |
| void | terminate_search () |
| Block the subsequent search of isotopologues. | |
| ISOSPEC_FORCE_INLINE void | recalc (int idx) |
| Recalculate the current partial log-probabilities, masses, and probabilities. | |
| virtual bool | nextLayer (double offset) override final |
 Public Member Functions inherited from IsoSpec::IsoGenerator | |
| IsoGenerator (Iso &&iso, bool alloc_partials=true) | |
| Move constructor. | |
| virtual | ~IsoGenerator () |
| Destructor. | |
| Public Member Functions inherited from IsoSpec::Iso | |
| Iso (int _dimNumber, const int *_isotopeNumbers, const int *_atomCounts, const double *const *_isotopeMasses, const double *const *_isotopeProbabilities) | |
| General constructror. More... | |
| Iso (const char *formula) | |
| Constructor from the formula object. | |
| Iso (const std::string &formula) | |
| Constructor from C++ std::string chemical formula. | |
| Iso (Iso &&other) | |
| The move constructor. | |
| Iso (const Iso &other, bool fullcopy) | |
| The copy constructor. More... | |
| virtual | ~Iso () |
| Destructor. | |
| double | getLightestPeakMass () const |
| Get the mass of the lightest peak in the isotopic distribution. | |
| double | getHeaviestPeakMass () const |
| Get the mass of the heaviest peak in the isotopic distribution. | |
| double | getMonoisotopicPeakMass () const |
| double | getModeLProb () const |
| Get the log-probability of the mode-configuration (if there are many modes, they share this value). | |
| double | getUnlikeliestPeakLProb () const |
| Get the logprobability of the least probable subisotopologue. | |
| double | getModeMass () const |
| Get the mass of the mode-configuration (if there are many modes, it is undefined which one will be selected). | |
| double | getTheoreticalAverageMass () const |
| Get the theoretical average mass of the molecule. | |
| int | getDimNumber () const |
| Get the number of elements in the chemical formula of the molecule. | |
| int | getAllDim () const |
| Get the total number of isotopes of elements present in a chemical formula. | |
| void | addElement (int atomCount, int noIsotopes, const double *isotopeMasses, const double *isotopeProbabilities) |
| Add an element to the molecule. Note: this method can only be used BEFORE Iso is used to construct an IsoGenerator instance. | |
Additional Inherited Members | |
| Protected Attributes inherited from IsoSpec::IsoGenerator | |
| double * | partialLProbs |
| double * | partialMasses |
| double * | partialProbs |
| Protected Attributes inherited from IsoSpec::Iso | |
| int | dimNumber |
| int * | isotopeNumbers |
| int * | atomCounts |
| unsigned int | confSize |
| int | allDim |
| Marginal ** | marginals |
| double | modeLProb |
Definition at line 393 of file isoSpec++.h.
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inlinefinaloverridevirtual |
Advance to the next, not yet visited, most probable isotopologue.
Implements IsoSpec::IsoGenerator.
Definition at line 436 of file isoSpec++.h.
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inlinefinaloverridevirtual |
Get the log-probability of the current isotopologue.
Reimplemented from IsoSpec::IsoGenerator.
Definition at line 458 of file isoSpec++.h.
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inlinefinaloverridevirtual |
Get the mass of the current isotopologue.
Reimplemented from IsoSpec::IsoGenerator.
Definition at line 459 of file isoSpec++.h.
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inlinefinaloverridevirtual |
Get the probability of the current isotopologue.
Reimplemented from IsoSpec::IsoGenerator.
Definition at line 460 of file isoSpec++.h.
1.8.17