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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 |
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IsoGenerator (Iso &&iso, bool alloc_partials=true) | |
Move constructor. | |
virtual | ~IsoGenerator () |
Destructor. | |
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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 | |
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double * | partialLProbs |
double * | partialMasses |
double * | partialProbs |
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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.