Public Member Functions¶

LoggingMarginal (T &&m)
LoggingMarginal (T &&m, int tabSize, int hashSize)
LoggingMarginal (const LoggingMarginal &other)=delete
LoggingMarginal & operator= (const LoggingMarginal &other)=delete
double getModeLProb () const
double get_lProb (int idx) const
double get_prob (int idx) const
double get_mass (int idx) const
const double * get_lProbs_ptr () const
const Conf & get_conf (int idx) const
unsigned int get_no_confs () const
bool probeConfigurationIdx (int idx)
double get_min_mass () const
double get_max_mass () const
double getModeMass () const
double getLightestConfMass () const
double getHeaviestConfMass () const
double getMonoisotopicConfMass () const
double getAtomAverageMass () const
double variance () const
double getTheoreticalAverageMass () const
double getLogSizeEstimate (double logEllipsoidRadius) const
void ensureModeConf ()
const pod_vector< double > & conf_lprobs () const
const pod_vector< double > & conf_masses () const
int get_original_position (int idx) const
int get_isotopeNo () const
const double * get_lProbs () const
const double * get_masses () const
const double * get_atom_lProbs () const
const double * get_atom_masses () const
bool extend (double new_threshold, bool do_sort=true)

Public Member Functions inherited from IsoSpec::Marginal
Marginal (const double *_masses, const double *_probs, int _isotopeNo, int _atomCnt)
Class constructor. Marginal & operator= (const Marginal &other)=delete
Marginal (const Marginal &other)
Copy constructor. Marginal (Marginal &&other)
Move constructor. virtual ~Marginal ()
Destructor. int get_isotopeNo () const
Get the number of isotopes of the investigated element. const double * get_lProbs () const
double getLightestConfMass () const
Get the mass of the lightest subisotopologue. double getHeaviestConfMass () const
Get the mass of the heaviest subisotopologue. double getMonoisotopicConfMass () const
Get the mass of the monoisotopic subisotopologue. size_t getMonoisotopicAtomIndex () const
Get the index of the monoisotopic (most probable) atom. double getModeMass ()
The the mass of the mode subisotopologue. double getModeLProb ()
Get the log-probability of the mode subisotopologue. double fastGetModeLProb ()
Get the log-probability of the mode subisotopologue. Results undefined if ensureModeConf() wasn't called before. Conf computeModeConf () const
The the probability of the mode subisotopologue. double getSmallestLProb () const
The the log-probability of the lightest subisotopologue. double getAtomAverageMass () const
The average mass of a single atom. double getTheoreticalAverageMass () const
The theoretical average mass of the molecule. double variance () const
Calculate the variance of the theoretical distribution describing the subisotopologue. double getLogSizeEstimate (double logEllipsoidRadius) const
Return estimated logarithm of size of the marginal at a given ellipsoid radius. void ensureModeConf ()

Additional Inherited Members¶

Protected Member Functions inherited from IsoSpec::Marginal
ISOSPEC_FORCE_INLINE double unnormalized_logProb (Conf conf) const
Calculate the log-probability of a given subisotopologue. ISOSPEC_FORCE_INLINE double logProb (Conf conf) const

Protected Attributes inherited from IsoSpec::Marginal
const unsigned int isotopeNo
const unsigned int atomCnt
const double *const atom_lProbs
const double *const atom_masses
const double loggamma_nominator
Conf mode_conf
double mode_lprob

template<typename T>¶

class IsoSpec::LoggingMarginal< T >"

Definition at line 525 of file marginalTrek++.h.

template<typename T > IsoSpec::LoggingMarginal< T >::LoggingMarginal (T && m) [inline]¶

Definition at line 532 of file marginalTrek++.h.

template<typename T > IsoSpec::LoggingMarginal< T >::LoggingMarginal (T && m, int tabSize, int hashSize) [inline]¶

Definition at line 533 of file marginalTrek++.h.

template<typename T > const pod_vector< double > & IsoSpec::LoggingMarginal< T >::conf_lprobs () const [inline]¶

Definition at line 563 of file marginalTrek++.h.

template<typename T > const pod_vector< double > & IsoSpec::LoggingMarginal< T >::conf_masses () const [inline]¶

Definition at line 564 of file marginalTrek++.h.

template<typename T > void IsoSpec::LoggingMarginal< T >::ensureModeConf () [inline]¶

Definition at line 562 of file marginalTrek++.h.

template<typename T > bool IsoSpec::LoggingMarginal< T >::extend (double new_threshold, bool do_sort = true) [inline]¶

Definition at line 571 of file marginalTrek++.h.

template<typename T > const double * IsoSpec::LoggingMarginal< T >::get_atom_lProbs () const [inline]¶

Definition at line 569 of file marginalTrek++.h.

template<typename T > const double * IsoSpec::LoggingMarginal< T >::get_atom_masses () const [inline]¶

Definition at line 570 of file marginalTrek++.h.

template<typename T > const Conf & IsoSpec::LoggingMarginal< T >::get_conf (int idx) const [inline]¶

Definition at line 544 of file marginalTrek++.h.

template<typename T > int IsoSpec::LoggingMarginal< T >::get_isotopeNo () const [inline]¶

Definition at line 566 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::get_lProb (int idx) const [inline]¶

Definition at line 540 of file marginalTrek++.h.

template<typename T > const double * IsoSpec::LoggingMarginal< T >::get_lProbs () const [inline]¶

Definition at line 567 of file marginalTrek++.h.

template<typename T > const double * IsoSpec::LoggingMarginal< T >::get_lProbs_ptr () const [inline]¶

Definition at line 543 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::get_mass (int idx) const [inline]¶

Definition at line 542 of file marginalTrek++.h.

template<typename T > const double * IsoSpec::LoggingMarginal< T >::get_masses () const [inline]¶

Definition at line 568 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::get_max_mass () const [inline]¶

Definition at line 548 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::get_min_mass () const [inline]¶

Definition at line 547 of file marginalTrek++.h.

template<typename T > unsigned int IsoSpec::LoggingMarginal< T >::get_no_confs () const [inline]¶

Definition at line 545 of file marginalTrek++.h.

template<typename T > int IsoSpec::LoggingMarginal< T >::get_original_position (int idx) const [inline]¶

Definition at line 565 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::get_prob (int idx) const [inline]¶

Definition at line 541 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getAtomAverageMass () const [inline]¶

Definition at line 553 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getHeaviestConfMass () const [inline]¶

Definition at line 551 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getLightestConfMass () const [inline]¶

Definition at line 550 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getLogSizeEstimate (double logEllipsoidRadius) const [inline]¶

Definition at line 556 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getModeLProb () const [inline]¶

Definition at line 539 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getModeMass () const [inline]¶

Definition at line 549 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getMonoisotopicConfMass () const [inline]¶

Definition at line 552 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::getTheoreticalAverageMass () const [inline]¶

Definition at line 555 of file marginalTrek++.h.

template<typename T > bool IsoSpec::LoggingMarginal< T >::probeConfigurationIdx (int idx) [inline]¶

Definition at line 546 of file marginalTrek++.h.

template<typename T > double IsoSpec::LoggingMarginal< T >::variance () const [inline]¶

Definition at line 554 of file marginalTrek++.h.