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IsoSpec
1.95
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The class that represents isotopologues above a given joint probability value. More...
#include <isoSpec++.h>
Public Member Functions | |
bool | advanceToNextConfiguration () override final |
Advance to the next, not yet visited, most probable isotopologue. More... | |
void | get_conf_signature (int *space) const override final |
IsoLayeredGenerator (Iso &&iso, double _targetCoverage, double _percentageToExpand=0.3, int _tabSize=1000, int _hashSize=1000, bool trim=false) | |
void | terminate_search () |
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virtual double | lprob () const |
Get the log-probability of the current isotopologue. More... | |
virtual double | mass () const |
Get the mass of the current isotopologue. More... | |
virtual double | prob () const |
Get the probability of the current isotopologue. More... | |
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 (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 | getModeLProb () const |
Get the log-probability of the mode-configuration (if there are many modes, they share this value). | |
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. | |
Additional Inherited Members | |
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bool | disowned |
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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 |
The class that represents isotopologues above a given joint probability value.
This class generates subsequent isotopologues that ARE NOT GUARANTEED TO BE ORDERED BY probability. The overal set of isotopologues is guaranteed to surpass a given threshold of probability contained in the isotopic distribution. This calculations are performed in O(N) operations, where N is the total number of the output isotopologues.
This class is not a true generator yet - the generator methods have been implemented for compatibility, but the class actually performs all computations during the initialization and stores them, and the generator methods only walk through the array of precomputed values. . It will be reimplemented as a true generator in 2.0.
Definition at line 383 of file isoSpec++.h.
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finaloverridevirtual |
Advance to the next, not yet visited, most probable isotopologue.
Implements IsoSpec::IsoGenerator.
Definition at line 800 of file isoSpec++.cpp.