IsoSpec::MarginalTrek - The marginal distribution class (a subisotopologue).

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IsoSpec                                           Version 2.2.1                         IsoSpec::MarginalTrek(3)

IsoSpec::MarginalTrek::MarginalTrek(Marginal&&m,inttabSize=1000,inthashSize=1000)
       Move constructor: specializes the Marginal class.

       ParameterstabSize The size of the table used to store configurations in the allocator.
           hashSize The size of the hash table used to store visited subisotopologues.

       Definition at line 323 of file marginalTrek++.cpp.

   IsoSpec::MarginalTrek::~MarginalTrek()[virtual]
       Definition at line 434 of file marginalTrek++.cpp.

       The marginal distribution class (a subisotopologue).

       Definition at line 175 of file marginalTrek++.h.

constpod_vector<double>&IsoSpec::MarginalTrek::conf_lprobs()const[inline]
       Definition at line 233 of file marginalTrek++.h.

   constpod_vector<double>&IsoSpec::MarginalTrek::conf_masses()const[inline]
       Definition at line 234 of file marginalTrek++.h.

   constpod_vector<Conf>&IsoSpec::MarginalTrek::confs()const[inline]
       Definition at line 235 of file marginalTrek++.h.

   doubleIsoSpec::MarginalTrek::getModeLProb()const[inline]
       Get the log-probability of the mode subisotopologue.

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

       Definition at line 230 of file marginalTrek++.h.

   boolIsoSpec::MarginalTrek::probeConfigurationIdx(intidx)[inline]
       Check if the table of computed subisotopologues does not have to be extended. This function checks if the
       idx-th most probable subisotopologue was memoized and if not, computes it and memoizes it.

       Parametersidx The number of the idx-th most probable subisotopologue.

       Returns
           Returns false if it the provided idx exceeds the total number of subisotopologues.

       Definition at line 218 of file marginalTrek++.h.

       IsoSpec::MarginalTrek - The marginal distribution class (a subisotopologue).

       #include <marginalTrek++.h>

       Inherits IsoSpec::Marginal.

   PublicMemberFunctionsMarginalTrek (Marginal &&m, int tabSize=1000, int hashSize=1000)
           Move constructor: specializes the Marginal class.
       MarginalTrek (const MarginalTrek &other)=delete
       MarginalTrek & operator= (const MarginalTrek &other)=delete
       bool probeConfigurationIdx (int idx)
           Check if the table of computed subisotopologues does not have to be extended.
       double getModeLProb () const
           Get the log-probability of the mode subisotopologue.
       const pod_vector< double > & conf_lprobs () const
       const pod_vector< double > & conf_masses () const
       const pod_vector< Conf > & confs () const

       Public Member Functions inherited from IsoSpec::MarginalMarginal (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.
       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 ()

   AdditionalInheritedMembers
       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