.TH "IsoSpec::PrecalculatedMarginal" 3 "Version 2.2.1" "IsoSpec" \" -*- nroff -*-
.ad l
.nh
.SH NAME
IsoSpec::PrecalculatedMarginal \- Precalculated \fBMarginal\fP class\&.  

.SH SYNOPSIS
.br
.PP
.PP
\fC#include <marginalTrek++\&.h>\fP
.PP
Inherits \fBIsoSpec::Marginal\fP\&.
.SS "Public Member Functions"

.in +1c
.ti -1c
.RI "\fBPrecalculatedMarginal\fP (\fBMarginal\fP &&m, double lCutOff, bool sort=true, int tabSize=1000, int hashSize=1000)"
.br
.RI "The move constructor (disowns the \fBMarginal\fP)\&. "
.ti -1c
.RI "\fBPrecalculatedMarginal\fP (const \fBPrecalculatedMarginal\fP &other)=delete"
.br
.ti -1c
.RI "\fBPrecalculatedMarginal\fP & \fBoperator=\fP (const \fBPrecalculatedMarginal\fP &other)=delete"
.br
.ti -1c
.RI "virtual \fB~PrecalculatedMarginal\fP ()"
.br
.RI "Destructor\&. "
.ti -1c
.RI "bool \fBinRange\fP (unsigned int idx) const"
.br
.RI "Is there a subisotopologue with a given number? "
.ti -1c
.RI "const double & \fBget_lProb\fP (int idx) const"
.br
.RI "Get the log-probability of the idx-th subisotopologue\&. "
.ti -1c
.RI "const double & \fBget_prob\fP (int idx) const"
.br
.RI "Get the probability of the idx-th subisotopologue\&. "
.ti -1c
.RI "const double & \fBget_mass\fP (int idx) const"
.br
.RI "Get the mass of the idx-th subisotopologue\&. "
.ti -1c
.RI "const double * \fBget_lProbs_ptr\fP () const"
.br
.RI "Get the table of the log-probabilities of subisotopologues\&. "
.ti -1c
.RI "const double * \fBget_masses_ptr\fP () const"
.br
.RI "Get the table of the masses of subisotopologues\&. "
.ti -1c
.RI "const Conf & \fBget_conf\fP (int idx) const"
.br
.RI "Get the counts of isotopes that define the subisotopologue\&. "
.ti -1c
.RI "unsigned int \fBget_no_confs\fP () const"
.br
.RI "Get the number of precomputed subisotopologues\&. "
.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 "Protected Attributes"

.in +1c
.ti -1c
.RI "\fBpod_vector\fP< Conf > \fBconfigurations\fP"
.br
.ti -1c
.RI "Conf * \fBconfs\fP"
.br
.ti -1c
.RI "unsigned int \fBno_confs\fP"
.br
.ti -1c
.RI "double * \fBmasses\fP"
.br
.ti -1c
.RI "\fBpod_vector\fP< double > \fBlProbs\fP"
.br
.ti -1c
.RI "double * \fBprobs\fP"
.br
.ti -1c
.RI "\fBAllocator\fP< int > \fBallocator\fP"
.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
.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
.SH "Detailed Description"
.PP 
Precalculated \fBMarginal\fP class\&. 

This class serves to calculate a set of isotopologues that is defined by the minimal probability threshold\&.
.PP
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\&. 
.PP
Definition at line \fB251\fP of file \fBmarginalTrek++\&.h\fP\&.
.SH "Constructor & Destructor Documentation"
.PP 
.SS "IsoSpec::PrecalculatedMarginal::PrecalculatedMarginal (\fBMarginal\fP && m, double lCutOff, bool sort = \fCtrue\fP, int tabSize = \fC1000\fP, int hashSize = \fC1000\fP)"

.PP
The move constructor (disowns the \fBMarginal\fP)\&. This constructor memoizes all subisotopologues with log-probability above the provided threshold lCutOff 
.PP
\fBParameters\fP
.RS 4
\fI\fBMarginal\fP\fP An instance of the \fBMarginal\fP class this class is about to disown\&. 
.br
\fIlCutOff\fP The lower limit on the log-probability of the precomputed subisotopologues\&. 
.br
\fIsort\fP Should the subisotopologues be stored with descending probability ? 
.RE
.PP
\fBReturns\fP
.RS 4
An instance of the \fBPrecalculatedMarginal\fP class\&. 
.RE
.PP

.PP
Definition at line \fB443\fP of file \fBmarginalTrek++\&.cpp\fP\&.
.SS "IsoSpec::PrecalculatedMarginal::~PrecalculatedMarginal ()\fC [virtual]\fP"

.PP
Destructor\&. 
.PP
Definition at line \fB542\fP of file \fBmarginalTrek++\&.cpp\fP\&.
.SH "Member Function Documentation"
.PP 
.SS "const Conf & IsoSpec::PrecalculatedMarginal::get_conf (int idx) const\fC [inline]\fP"

.PP
Get the counts of isotopes that define the subisotopologue\&. 
.PP
\fBParameters\fP
.RS 4
\fIidx\fP The number of the considered subisotopologue\&. 
.RE
.PP
\fBReturns\fP
.RS 4
The counts of isotopes that define the subisotopologue\&. 
.RE
.PP

.PP
Definition at line \fB329\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "const double & IsoSpec::PrecalculatedMarginal::get_lProb (int idx) const\fC [inline]\fP"

.PP
Get the log-probability of the idx-th subisotopologue\&. 
.PP
\fBParameters\fP
.RS 4
\fIidx\fP The number of the considered subisotopologue\&. 
.RE
.PP
\fBReturns\fP
.RS 4
The log-probability of the idx-th subisotopologue\&. 
.RE
.PP

.PP
Definition at line \fB295\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "const double * IsoSpec::PrecalculatedMarginal::get_lProbs_ptr () const\fC [inline]\fP"

.PP
Get the table of the log-probabilities of subisotopologues\&. 
.PP
\fBReturns\fP
.RS 4
Pointer to the first element in the table storing log-probabilities of subisotopologues\&. 
.RE
.PP

.PP
Definition at line \fB315\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "const double & IsoSpec::PrecalculatedMarginal::get_mass (int idx) const\fC [inline]\fP"

.PP
Get the mass of the idx-th subisotopologue\&. 
.PP
\fBParameters\fP
.RS 4
\fIidx\fP The number of the considered subisotopologue\&. 
.RE
.PP
\fBReturns\fP
.RS 4
The mass of the idx-th subisotopologue\&. 
.RE
.PP

.PP
Definition at line \fB309\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "const double * IsoSpec::PrecalculatedMarginal::get_masses_ptr () const\fC [inline]\fP"

.PP
Get the table of the masses of subisotopologues\&. 
.PP
\fBReturns\fP
.RS 4
Pointer to the first element in the table storing masses of subisotopologues\&. 
.RE
.PP

.PP
Definition at line \fB321\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "unsigned int IsoSpec::PrecalculatedMarginal::get_no_confs () const\fC [inline]\fP"

.PP
Get the number of precomputed subisotopologues\&. 
.PP
\fBReturns\fP
.RS 4
The number of precomputed subisotopologues\&. 
.RE
.PP

.PP
Definition at line \fB335\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "const double & IsoSpec::PrecalculatedMarginal::get_prob (int idx) const\fC [inline]\fP"

.PP
Get the probability of the idx-th subisotopologue\&. 
.PP
\fBParameters\fP
.RS 4
\fIidx\fP The number of the considered subisotopologue\&. 
.RE
.PP
\fBReturns\fP
.RS 4
The probability of the idx-th subisotopologue\&. 
.RE
.PP

.PP
Definition at line \fB302\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "double IsoSpec::PrecalculatedMarginal::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 \fB341\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "bool IsoSpec::PrecalculatedMarginal::inRange (unsigned int idx) const\fC [inline]\fP"

.PP
Is there a subisotopologue with a given number? 
.PP
\fBReturns\fP
.RS 4
Returns true if idx does not exceed the number of pre-computed configurations\&. 
.RE
.PP

.PP
Definition at line \fB288\fP of file \fBmarginalTrek++\&.h\fP\&.
.SH "Member Data Documentation"
.PP 
.SS "\fBAllocator\fP<int> IsoSpec::PrecalculatedMarginal::allocator\fC [protected]\fP"

.PP
Definition at line \fB260\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "\fBpod_vector\fP<Conf> IsoSpec::PrecalculatedMarginal::configurations\fC [protected]\fP"

.PP
Definition at line \fB254\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "Conf* IsoSpec::PrecalculatedMarginal::confs\fC [protected]\fP"

.PP
Definition at line \fB255\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "\fBpod_vector\fP<double> IsoSpec::PrecalculatedMarginal::lProbs\fC [protected]\fP"

.PP
Definition at line \fB258\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "double* IsoSpec::PrecalculatedMarginal::masses\fC [protected]\fP"

.PP
Definition at line \fB257\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "unsigned int IsoSpec::PrecalculatedMarginal::no_confs\fC [protected]\fP"

.PP
Definition at line \fB256\fP of file \fBmarginalTrek++\&.h\fP\&.
.SS "double* IsoSpec::PrecalculatedMarginal::probs\fC [protected]\fP"

.PP
Definition at line \fB259\fP of file \fBmarginalTrek++\&.h\fP\&.

.SH "Author"
.PP 
Generated automatically by Doxygen for IsoSpec from the source code\&.