| IsoSpec::IsoGenerator(3) | Library Functions Manual | IsoSpec::IsoGenerator(3) |
IsoSpec::IsoGenerator - The generator of isotopologues.
#include <isoSpec++.h>
Inherits IsoSpec::Iso.
Inherited by IsoSpec::IsoLayeredGenerator, IsoSpec::IsoOrderedGenerator, IsoSpec::IsoStochasticGenerator, and IsoSpec::IsoThresholdGenerator.
virtual bool advanceToNextConfiguration ()=0
Advance to the next, not yet visited, most probable isotopologue. virtual
double lprob () const
Get the log-probability of the current isotopologue. virtual double
mass () const
Get the mass of the current isotopologue. virtual double prob () const
Get the probability of the current isotopologue. virtual void
get_conf_signature (int *space) const =0
Write the signature of configuration into target memory location. It must be
large enough to accomodate it. 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 *_isotopeMasses, const double
*_isotopeProbabilities)
General constructror. Iso (int _dimNumber, const int *_isotopeNumbers,
const int *_atomCounts, const double *const *_isotopeMasses, const double
*const *_isotopeProbabilities)
Iso (const char *formula, bool use_nominal_masses=false)
Constructor from the formula object. Iso (const std::string
&formula, bool use_nominal_masses=false)
Constructor from C++ std::string chemical formula. Iso (Iso
&&other)
The move constructor. Iso & operator= (const Iso
&other)=delete
Iso (const Iso &other, bool fullcopy)
The copy constructor. 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. double variance ()
const
Get the theoretical variance of the distribution. double stddev ()
const
Get the standard deviation of the theoretical distribution. 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. void
saveMarginalLogSizeEstimates (double *priorities, double
target_total_prob) const
Save estimates of logarithms of target sizes of marginals using Gaussian
approximation into argument array. Array priorities must have length equal
to dimNumber.
const double mode_lprob
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
Static Public Member Functions inherited from IsoSpec::Iso
static Iso FromFASTA (const char *fasta, bool
use_nominal_masses=false, bool add_water=true)
Constructor (named) from aminoacid FASTA sequence as C string. static
Iso FromFASTA (const std::string &fasta, bool
use_nominal_masses=false, bool add_water=true)
Constructor (named) from aminoacid FASTA sequence as C++ std::string. See
above for details.
Protected Member Functions inherited from IsoSpec::Iso
bool doMarginalsNeedSorting () const
The generator of isotopologues.
This class provides the common interface for all isotopic generators.
Definition at line 183 of file isoSpec++.h.
Move constructor.
Definition at line 442 of file isoSpec++.cpp.
Destructor.
Definition at line 460 of file isoSpec++.cpp.
Advance to the next, not yet visited, most probable isotopologue.
Returns
Implemented in IsoSpec::IsoOrderedGenerator, IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.
Write the signature of configuration into target memory location. It must be large enough to accomodate it.
Implemented in IsoSpec::IsoOrderedGenerator, IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.
Get the log-probability of the current isotopologue.
Returns
Reimplemented in IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.
Definition at line 204 of file isoSpec++.h.
Get the mass of the current isotopologue.
Returns
Reimplemented in IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.
Definition at line 210 of file isoSpec++.h.
Get the probability of the current isotopologue.
Returns
Reimplemented in IsoSpec::IsoThresholdGenerator, IsoSpec::IsoLayeredGenerator, and IsoSpec::IsoStochasticGenerator.
Definition at line 216 of file isoSpec++.h.
Definition at line 186 of file isoSpec++.h.
The prefix sum of the log-probabilities of the current isotopologue.
Definition at line 189 of file isoSpec++.h.
The prefix sum of the masses of the current isotopologue.
Definition at line 190 of file isoSpec++.h.
The prefix product of the probabilities of the current isotopologue.
Definition at line 191 of file isoSpec++.h.
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