Public Member Functions¶

IsoThresholdGenerator (const IsoThresholdGenerator &other)=delete
IsoThresholdGenerator & operator= (const IsoThresholdGenerator &other)=delete
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. IsoThresholdGenerator (Iso &&iso, double _threshold, bool _absolute=true, int _tabSize=1000, int _hashSize=1000, bool reorder_marginals=true)
The move-constructor. ISOSPEC_FORCE_INLINE bool advanceToNextConfiguration () override final
Advance to the next, not yet visited, most probable isotopologue. ISOSPEC_FORCE_INLINE double lprob () const override final
Get the log-probability of the current isotopologue. ISOSPEC_FORCE_INLINE double mass () const override final
Get the mass of the current isotopologue. ISOSPEC_FORCE_INLINE double prob () const override final
Get the probability of the current isotopologue. void terminate_search ()
Block the subsequent search of isotopologues. void reset ()
size_t count_confs ()

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 *_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.

Additional Inherited Members¶

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.

Public Attributes inherited from IsoSpec::IsoGenerator
const double mode_lprob

Protected Member Functions inherited from IsoSpec::Iso
bool doMarginalsNeedSorting () const

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

IsoSpec::IsoThresholdGenerator::IsoThresholdGenerator (Iso && iso, double _threshold, bool _absolute = true, int _tabSize = 1000, int _hashSize = 1000, bool reorder_marginals = true)¶

The move-constructor.

Parameters

Definition at line 478 of file isoSpec++.cpp.

IsoSpec::IsoThresholdGenerator::~IsoThresholdGenerator ()¶

Definition at line 637 of file isoSpec++.cpp.

ISOSPEC_FORCE_INLINE bool IsoSpec::IsoThresholdGenerator::advanceToNextConfiguration () [inline], [final], [override], [virtual]¶

Advance to the next, not yet visited, most probable isotopologue.

Returns

Implements IsoSpec::IsoGenerator.

Definition at line 352 of file isoSpec++.h.

size_t IsoSpec::IsoThresholdGenerator::count_confs ()¶

Count the number of configurations in the distribution. This can be used to pre-allocate enough memory to store it (e.g. std::vector's reserve() method - this is faster than depending on the vector's dynamic resizing, even though it means that the configuration space is walked through twice. This method has to be called before the first call to advanceToNextConfiguration and has undefined results (incl. segfaults) otherwise.

Definition at line 566 of file isoSpec++.cpp.

void IsoSpec::IsoThresholdGenerator::get_conf_signature (int * space) const [inline], [final], [override], [virtual]¶

Write the signature of configuration into target memory location. It must be large enough to accomodate it.

Implements IsoSpec::IsoGenerator.

Definition at line 315 of file isoSpec++.h.

ISOSPEC_FORCE_INLINE double IsoSpec::IsoThresholdGenerator::lprob () const [inline], [final], [override], [virtual]¶

Get the log-probability of the current isotopologue.

Returns

Reimplemented from IsoSpec::IsoGenerator.

Definition at line 391 of file isoSpec++.h.

ISOSPEC_FORCE_INLINE double IsoSpec::IsoThresholdGenerator::mass () const [inline], [final], [override], [virtual]¶

Get the mass of the current isotopologue.

Returns

Reimplemented from IsoSpec::IsoGenerator.

Definition at line 392 of file isoSpec++.h.

ISOSPEC_FORCE_INLINE double IsoSpec::IsoThresholdGenerator::prob () const [inline], [final], [override], [virtual]¶

Get the probability of the current isotopologue.

Returns

Reimplemented from IsoSpec::IsoGenerator.

Definition at line 393 of file isoSpec++.h.

void IsoSpec::IsoThresholdGenerator::reset ()¶

Reset the generator to the beginning of the sequence. Allows it to be reused, eg. to go through the conf space once, calculate the amount of space needed to store configurations, then to allocate that memory, and go through it again, this time saving configurations (and is in fact faster than allocating a std::vector and depending on it to grow as needed. This is cheaper than throwing away the generator and making a new one too: marginal distributions don't need to be recalculated.

Definition at line 620 of file isoSpec++.cpp.

void IsoSpec::IsoThresholdGenerator::terminate_search ()¶

Block the subsequent search of isotopologues.

Definition at line 555 of file isoSpec++.cpp.