NAME

       IsoSpec::PrecalculatedMarginal - Precalculated Marginal class.

SYNOPSIS

       #include <marginalTrek++.h>

       Inherits IsoSpec::Marginal.

   Public Member Functions
       PrecalculatedMarginal (Marginal &&m, double lCutOff, bool sort=true, int tabSize=1000, int
           hashSize=1000)
           The move constructor (disowns the Marginal).
       PrecalculatedMarginal (const PrecalculatedMarginal &other)=delete
       PrecalculatedMarginal & operator= (const PrecalculatedMarginal &other)=delete
       virtual ~PrecalculatedMarginal ()
           Destructor.
       bool inRange (unsigned int idx) const
           Is there a subisotopologue with a given number?
       const double & get_lProb (int idx) const
           Get the log-probability of the idx-th subisotopologue.
       const double & get_prob (int idx) const
           Get the probability of the idx-th subisotopologue.
       const double & get_mass (int idx) const
           Get the mass of the idx-th subisotopologue.
       const double * get_lProbs_ptr () const
           Get the table of the log-probabilities of subisotopologues.
       const double * get_masses_ptr () const
           Get the table of the masses of subisotopologues.
       const Conf & get_conf (int idx) const
           Get the counts of isotopes that define the subisotopologue.
       unsigned int get_no_confs () const
           Get the number of precomputed subisotopologues.
       double getModeLProb () const
           Get the log-probability of the mode subisotopologue.

   Protected Attributes
       pod_vector< Conf > configurations
       Conf * confs
       unsigned int no_confs
       double * masses
       pod_vector< double > lProbs
       double * probs
       Allocator< int > allocator

   Additional Inherited Members

Detailed Description

       Precalculated Marginal class.

       This class serves to calculate a set of isotopologues that is defined by the minimal
       probability threshold.

       This works faster than if you did not know the threshold. If you have no idea about the
       threshold, you would need to call us, to change encode the layered version of the
       marginal.

       Definition at line 251 of file marginalTrek++.h.

Constructor & Destructor Documentation

   IsoSpec::PrecalculatedMarginal::PrecalculatedMarginal (Marginal && m, double lCutOff, bool
       sort = true, int tabSize = 1000, int hashSize = 1000)
       The move constructor (disowns the Marginal). This constructor memoizes all
       subisotopologues with log-probability above the provided threshold lCutOff

       Parameters
           Marginal An instance of the Marginal class this class is about to disown.
           lCutOff The lower limit on the log-probability of the precomputed subisotopologues.
           sort Should the subisotopologues be stored with descending probability ?

       Returns
           An instance of the PrecalculatedMarginal class.

       Definition at line 443 of file marginalTrek++.cpp.

Member Function Documentation

   const Conf& IsoSpec::PrecalculatedMarginal::get_conf (int idx) const [inline]
       Get the counts of isotopes that define the subisotopologue.

       Parameters
           idx The number of the considered subisotopologue.

       Returns
           The counts of isotopes that define the subisotopologue.

       Definition at line 329 of file marginalTrek++.h.

   const double& IsoSpec::PrecalculatedMarginal::get_lProb (int idx) const [inline]
       Get the log-probability of the idx-th subisotopologue.

       Parameters
           idx The number of the considered subisotopologue.

       Returns
           The log-probability of the idx-th subisotopologue.

       Definition at line 295 of file marginalTrek++.h.

   const double* IsoSpec::PrecalculatedMarginal::get_lProbs_ptr () const [inline]
       Get the table of the log-probabilities of subisotopologues.

       Returns
           Pointer to the first element in the table storing log-probabilities of
           subisotopologues.

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

   const double& IsoSpec::PrecalculatedMarginal::get_mass (int idx) const [inline]
       Get the mass of the idx-th subisotopologue.

       Parameters
           idx The number of the considered subisotopologue.

       Returns
           The mass of the idx-th subisotopologue.

       Definition at line 309 of file marginalTrek++.h.

   const double* IsoSpec::PrecalculatedMarginal::get_masses_ptr () const [inline]
       Get the table of the masses of subisotopologues.

       Returns
           Pointer to the first element in the table storing masses of subisotopologues.

       Definition at line 321 of file marginalTrek++.h.

   unsigned int IsoSpec::PrecalculatedMarginal::get_no_confs () const [inline]
       Get the number of precomputed subisotopologues.

       Returns
           The number of precomputed subisotopologues.

       Definition at line 335 of file marginalTrek++.h.

   const double& IsoSpec::PrecalculatedMarginal::get_prob (int idx) const [inline]
       Get the probability of the idx-th subisotopologue.

       Parameters
           idx The number of the considered subisotopologue.

       Returns
           The probability of the idx-th subisotopologue.

       Definition at line 302 of file marginalTrek++.h.

   double IsoSpec::PrecalculatedMarginal::getModeLProb () const [inline]
       Get the log-probability of the mode subisotopologue.

       Returns
           The log-probability of a/the most probable subisotopologue.

       Definition at line 341 of file marginalTrek++.h.

   bool IsoSpec::PrecalculatedMarginal::inRange (unsigned int idx) const [inline]
       Is there a subisotopologue with a given number?

       Returns
           Returns true if idx does not exceed the number of pre-computed configurations.

       Definition at line 288 of file marginalTrek++.h.

Author

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