Public Member Functions¶

SingleAtomMarginal (Marginal &&m, int tabSize=1000, int hashSize=1000)
Move constructor: specializes the Marginal class. SingleAtomMarginal (const SingleAtomMarginal &other)=delete
SingleAtomMarginal & operator= (const SingleAtomMarginal &other)=delete
bool extend (double new_threshold, bool do_sort=true)
Extend the set of computed subisotopologues to those above the new threshold. double get_lProb (int idx) const
get the log-probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_lProb. double get_prob (int idx) const
get the probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_eProb. double get_mass (int idx) const
get the mass of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_mass. const double * get_lProbs_ptr () const
get the pointer to lProbs array. Accessing index -1 is legal and returns a guardian of -inf. Warning: The pointer gets invalidated on calls to extend() const Conf & get_conf (int idx) const
get the counts of isotopes that define the subisotopologue, see details in PrecalculatedMarginal::get_conf. unsigned int get_no_confs () const
Get the number of precomputed subisotopologues, see details in PrecalculatedMarginal::get_no_confs. double get_min_mass () const
Get the minimal mass in current layer. double get_max_mass () const
Get the maximal mass in current layer. double getModeLProb () const
Get the log-probability of the mode subisotopologue. bool probeConfigurationIdx (int idx)
const pod_vector< double > & conf_lprobs () const
const pod_vector< double > & conf_masses () const
int get_original_position (int idx) const

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<bool add_guards>¶

class IsoSpec::SingleAtomMarginal< add_guards >"

Definition at line 433 of file marginalTrek++.h.

template<bool add_guards> template IsoSpec::SingleAtomMarginal< add_guards >::SingleAtomMarginal (Marginal && m, int tabSize = 1000, int hashSize = 1000)¶

Move constructor: specializes the Marginal class.

Definition at line 707 of file marginalTrek++.cpp.

template<bool add_guards> const pod_vector< double > & IsoSpec::SingleAtomMarginal< add_guards >::conf_lprobs () const [inline]¶

Definition at line 508 of file marginalTrek++.h.

template<bool add_guards> const pod_vector< double > & IsoSpec::SingleAtomMarginal< add_guards >::conf_masses () const [inline]¶

Definition at line 509 of file marginalTrek++.h.

template<bool add_guards> bool IsoSpec::SingleAtomMarginal< add_guards >::extend (double new_threshold, bool do_sort = true) [inline]¶

Extend the set of computed subisotopologues to those above the new threshold.

Parameters

Returns

Definition at line 458 of file marginalTrek++.h.

template<bool add_guards> const Conf & IsoSpec::SingleAtomMarginal< add_guards >::get_conf (int idx) const [inline]¶

get the counts of isotopes that define the subisotopologue, see details in PrecalculatedMarginal::get_conf.

Definition at line 483 of file marginalTrek++.h.

template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_lProb (int idx) const [inline]¶

get the log-probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_lProb.

Definition at line 471 of file marginalTrek++.h.

template<bool add_guards> const double * IsoSpec::SingleAtomMarginal< add_guards >::get_lProbs_ptr () const [inline]¶

get the pointer to lProbs array. Accessing index -1 is legal and returns a guardian of -inf. Warning: The pointer gets invalidated on calls to extend()

Definition at line 480 of file marginalTrek++.h.

template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_mass (int idx) const [inline]¶

get the mass of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_mass.

Definition at line 477 of file marginalTrek++.h.

template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_max_mass () const [inline]¶

Get the maximal mass in current layer.

Definition at line 496 of file marginalTrek++.h.

template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_min_mass () const [inline]¶

Get the minimal mass in current layer.

Definition at line 493 of file marginalTrek++.h.

template<bool add_guards> unsigned int IsoSpec::SingleAtomMarginal< add_guards >::get_no_confs () const [inline]¶

Get the number of precomputed subisotopologues, see details in PrecalculatedMarginal::get_no_confs.

Definition at line 486 of file marginalTrek++.h.

template<bool add_guards> int IsoSpec::SingleAtomMarginal< add_guards >::get_original_position (int idx) const [inline]¶

Definition at line 511 of file marginalTrek++.h.

template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::get_prob (int idx) const [inline]¶

get the probability of the idx-th subisotopologue, see details in PrecalculatedMarginal::get_eProb.

Definition at line 474 of file marginalTrek++.h.

template<bool add_guards> double IsoSpec::SingleAtomMarginal< add_guards >::getModeLProb () const [inline]¶

Get the log-probability of the mode subisotopologue.

Returns

Definition at line 502 of file marginalTrek++.h.

template<bool add_guards> bool IsoSpec::SingleAtomMarginal< add_guards >::probeConfigurationIdx (int idx) [inline]¶

Definition at line 504 of file marginalTrek++.h.