.TH "IsoSpec::LayeredMarginal" 3 "Version 2.2.1" "IsoSpec" \" -*- nroff -*- .ad l .nh .SH NAME IsoSpec::LayeredMarginal \- \fBLayeredMarginal\fP class\&. .SH SYNOPSIS .br .PP .PP \fC#include \fP .PP Inherits \fBIsoSpec::Marginal\fP\&. .SS "Public Member Functions" .in +1c .ti -1c .RI "\fBLayeredMarginal\fP (\fBMarginal\fP &&m, int tabSize=1000, int hashSize=1000)" .br .RI "Move constructor: specializes the \fBMarginal\fP class\&. " .ti -1c .RI "\fBLayeredMarginal\fP (const \fBLayeredMarginal\fP &other)=delete" .br .ti -1c .RI "\fBLayeredMarginal\fP & \fBoperator=\fP (const \fBLayeredMarginal\fP &other)=delete" .br .ti -1c .RI "bool \fBextend\fP (double new_threshold, bool do_sort=true)" .br .RI "Extend the set of computed subisotopologues to those above the new threshold\&. " .ti -1c .RI "double \fBget_lProb\fP (int idx) const" .br .RI "get the log-probability of the idx-th subisotopologue, see details in \fBPrecalculatedMarginal::get_lProb\fP\&. " .ti -1c .RI "double \fBget_prob\fP (int idx) const" .br .RI "get the probability of the idx-th subisotopologue, see details in \fBPrecalculatedMarginal::get_eProb\fP\&. " .ti -1c .RI "double \fBget_mass\fP (int idx) const" .br .RI "get the mass of the idx-th subisotopologue, see details in \fBPrecalculatedMarginal::get_mass\fP\&. " .ti -1c .RI "const double * \fBget_lProbs_ptr\fP () const" .br .RI "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 \fBextend()\fP " .ti -1c .RI "const Conf & \fBget_conf\fP (int idx) const" .br .RI "get the counts of isotopes that define the subisotopologue, see details in \fBPrecalculatedMarginal::get_conf\fP\&. " .ti -1c .RI "unsigned int \fBget_no_confs\fP () const" .br .RI "Get the number of precomputed subisotopologues, see details in \fBPrecalculatedMarginal::get_no_confs\fP\&. " .ti -1c .RI "double \fBget_min_mass\fP () const" .br .RI "Get the minimal mass in current layer\&. " .ti -1c .RI "double \fBget_max_mass\fP () const" .br .RI "Get the maximal mass in current layer\&. " .ti -1c .RI "double \fBgetModeLProb\fP () const" .br .RI "Get the log-probability of the mode subisotopologue\&. " .in -1c Public Member Functions inherited from \fBIsoSpec::Marginal\fP .in +1c .ti -1c .RI "\fBMarginal\fP (const double *_masses, const double *_probs, int _isotopeNo, int _atomCnt)" .br .RI "Class constructor\&. " .ti -1c .RI "\fBMarginal\fP & \fBoperator=\fP (const \fBMarginal\fP &other)=delete" .br .ti -1c .RI "\fBMarginal\fP (const \fBMarginal\fP &other)" .br .RI "Copy constructor\&. " .ti -1c .RI "\fBMarginal\fP (\fBMarginal\fP &&other)" .br .RI "Move constructor\&. " .ti -1c .RI "virtual \fB~Marginal\fP ()" .br .RI "Destructor\&. " .ti -1c .RI "int \fBget_isotopeNo\fP () const" .br .RI "Get the number of isotopes of the investigated element\&. " .ti -1c .RI "const double * \fBget_lProbs\fP () const" .br .ti -1c .RI "double \fBgetLightestConfMass\fP () const" .br .RI "Get the mass of the lightest subisotopologue\&. " .ti -1c .RI "double \fBgetHeaviestConfMass\fP () const" .br .RI "Get the mass of the heaviest subisotopologue\&. " .ti -1c .RI "double \fBgetMonoisotopicConfMass\fP () const" .br .RI "Get the mass of the monoisotopic subisotopologue\&. " .ti -1c .RI "double \fBgetModeMass\fP ()" .br .RI "The the mass of the mode subisotopologue\&. " .ti -1c .RI "double \fBgetModeLProb\fP ()" .br .RI "Get the log-probability of the mode subisotopologue\&. " .ti -1c .RI "double \fBfastGetModeLProb\fP ()" .br .RI "Get the log-probability of the mode subisotopologue\&. Results undefined if ensureModeConf() wasn't called before\&. " .ti -1c .RI "Conf \fBcomputeModeConf\fP () const" .br .RI "The the probability of the mode subisotopologue\&. " .ti -1c .RI "double \fBgetSmallestLProb\fP () const" .br .RI "The the log-probability of the lightest subisotopologue\&. " .ti -1c .RI "double \fBgetAtomAverageMass\fP () const" .br .RI "The average mass of a single atom\&. " .ti -1c .RI "double \fBgetTheoreticalAverageMass\fP () const" .br .RI "The theoretical average mass of the molecule\&. " .ti -1c .RI "double \fBvariance\fP () const" .br .RI "Calculate the variance of the theoretical distribution describing the subisotopologue\&. " .ti -1c .RI "double \fBgetLogSizeEstimate\fP (double logEllipsoidRadius) const" .br .RI "Return estimated logarithm of size of the marginal at a given ellipsoid radius\&. " .ti -1c .RI "void \fBensureModeConf\fP ()" .br .in -1c .SS "Additional Inherited Members" Protected Member Functions inherited from \fBIsoSpec::Marginal\fP .in +1c .ti -1c .RI "ISOSPEC_FORCE_INLINE double \fBunnormalized_logProb\fP (Conf conf) const" .br .RI "Calculate the log-probability of a given subisotopologue\&. " .ti -1c .RI "ISOSPEC_FORCE_INLINE double \fBlogProb\fP (Conf conf) const" .br .in -1c Protected Attributes inherited from \fBIsoSpec::Marginal\fP .in +1c .ti -1c .RI "const unsigned int \fBisotopeNo\fP" .br .ti -1c .RI "const unsigned int \fBatomCnt\fP" .br .ti -1c .RI "const double *const \fBatom_lProbs\fP" .br .ti -1c .RI "const double *const \fBatom_masses\fP" .br .ti -1c .RI "const double \fBloggamma_nominator\fP" .br .ti -1c .RI "Conf \fBmode_conf\fP" .br .ti -1c .RI "double \fBmode_lprob\fP" .br .in -1c .SH "Detailed Description" .PP \fBLayeredMarginal\fP class\&. An extendable version of the \fBPrecalculatedMarginal\fP, where you can extend the threshold at will\&. .PP Definition at line \fB350\fP of file \fBmarginalTrek++\&.h\fP\&. .SH "Constructor & Destructor Documentation" .PP .SS "IsoSpec::LayeredMarginal::LayeredMarginal (\fBMarginal\fP && m, int tabSize = \fC1000\fP, int hashSize = \fC1000\fP)" .PP Move constructor: specializes the \fBMarginal\fP class\&. .PP \fBParameters\fP .RS 4 \fItabSize\fP The size of the table used to store configurations in the allocator\&. .br \fIhashSize\fP The size of the hash table used to store visited subisotopologues\&. .RE .PP .PP Definition at line \fB556\fP of file \fBmarginalTrek++\&.cpp\fP\&. .SH "Member Function Documentation" .PP .SS "bool IsoSpec::LayeredMarginal::extend (double new_threshold, bool do_sort = \fCtrue\fP)" .PP Extend the set of computed subisotopologues to those above the new threshold\&. .PP \fBParameters\fP .RS 4 \fInew_threshold\fP The new log-probability limiting the subisotopologues from below\&. .RE .PP \fBReturns\fP .RS 4 Returns false, if there are no fringe-subisotopologues (subisotopologues that were neighbours of the previously calculated subisotopologues, with log-probability below the previous threshold)\&. .RE .PP .PP Definition at line \fB567\fP of file \fBmarginalTrek++\&.cpp\fP\&. .SS "const Conf & IsoSpec::LayeredMarginal::get_conf (int idx) const\fC [inline]\fP" .PP get the counts of isotopes that define the subisotopologue, see details in \fBPrecalculatedMarginal::get_conf\fP\&. .PP Definition at line \fB396\fP of file \fBmarginalTrek++\&.h\fP\&. .SS "double IsoSpec::LayeredMarginal::get_lProb (int idx) const\fC [inline]\fP" .PP get the log-probability of the idx-th subisotopologue, see details in \fBPrecalculatedMarginal::get_lProb\fP\&. .PP Definition at line \fB384\fP of file \fBmarginalTrek++\&.h\fP\&. .SS "const double * IsoSpec::LayeredMarginal::get_lProbs_ptr () const\fC [inline]\fP" .PP 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 \fBextend()\fP .PP Definition at line \fB393\fP of file \fBmarginalTrek++\&.h\fP\&. .SS "double IsoSpec::LayeredMarginal::get_mass (int idx) const\fC [inline]\fP" .PP get the mass of the idx-th subisotopologue, see details in \fBPrecalculatedMarginal::get_mass\fP\&. .PP Definition at line \fB390\fP of file \fBmarginalTrek++\&.h\fP\&. .SS "double IsoSpec::LayeredMarginal::get_max_mass () const" .PP Get the maximal mass in current layer\&. .PP Definition at line \fB689\fP of file \fBmarginalTrek++\&.cpp\fP\&. .SS "double IsoSpec::LayeredMarginal::get_min_mass () const" .PP Get the minimal mass in current layer\&. .PP Definition at line \fB679\fP of file \fBmarginalTrek++\&.cpp\fP\&. .SS "unsigned int IsoSpec::LayeredMarginal::get_no_confs () const\fC [inline]\fP" .PP Get the number of precomputed subisotopologues, see details in \fBPrecalculatedMarginal::get_no_confs\fP\&. .PP Definition at line \fB399\fP of file \fBmarginalTrek++\&.h\fP\&. .SS "double IsoSpec::LayeredMarginal::get_prob (int idx) const\fC [inline]\fP" .PP get the probability of the idx-th subisotopologue, see details in \fBPrecalculatedMarginal::get_eProb\fP\&. .PP Definition at line \fB387\fP of file \fBmarginalTrek++\&.h\fP\&. .SS "double IsoSpec::LayeredMarginal::getModeLProb () const\fC [inline]\fP" .PP Get the log-probability of the mode subisotopologue\&. .PP \fBReturns\fP .RS 4 The log-probability of a/the most probable subisotopologue\&. .RE .PP .PP Definition at line \fB411\fP of file \fBmarginalTrek++\&.h\fP\&. .SH "Author" .PP Generated automatically by Doxygen for IsoSpec from the source code\&.