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IsoSpec
1.95
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The generator of isotopologues. More...
#include <isoSpec++.h>
Public Member Functions | |
virtual bool | advanceToNextConfiguration ()=0 |
Advance to the next, not yet visited, most probable isotopologue. More... | |
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... | |
virtual void | get_conf_signature (int *space) const =0 |
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. | |
Protected Attributes | |
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 |
Additional Inherited Members | |
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bool | disowned |
The generator of isotopologues.
This class provides the common interface for all isotopic generators.
Definition at line 129 of file isoSpec++.h.
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pure virtual |
Advance to the next, not yet visited, most probable isotopologue.
Implemented in IsoSpec::IsoLayeredGenerator, IsoSpec::IsoThresholdGenerator, and IsoSpec::IsoOrderedGenerator.
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inlinevirtual |
Get the log-probability of the current isotopologue.
Reimplemented in IsoSpec::IsoThresholdGenerator.
Definition at line 147 of file isoSpec++.h.
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inlinevirtual |
Get the mass of the current isotopologue.
Reimplemented in IsoSpec::IsoThresholdGenerator.
Definition at line 153 of file isoSpec++.h.
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inlinevirtual |
Get the probability of the current isotopologue.
Reimplemented in IsoSpec::IsoThresholdGenerator.
Definition at line 159 of file isoSpec++.h.
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protected |
The prefix sum of the log-probabilities of the current isotopologue.
Definition at line 132 of file isoSpec++.h.
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protected |
The prefix sum of the masses of the current isotopologue.
Definition at line 133 of file isoSpec++.h.
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protected |
The prefix product of the probabilities of the current isotopologue.
Definition at line 134 of file isoSpec++.h.