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IsoSpec
1.95
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The Iso class for the calculation of the isotopic distribution. More...
#include <isoSpec++.h>
Public Member Functions | |
Iso (int _dimNumber, const int *_isotopeNumbers, const int *_atomCounts, const double *const *_isotopeMasses, const double *const *_isotopeProbabilities) | |
General constructror. More... | |
Iso (const char *formula) | |
Constructor from the formula object. | |
Iso (const std::string &formula) | |
Constructor from C++ std::string chemical formula. | |
Iso (Iso &&other) | |
The move constructor. | |
Iso (const Iso &other, bool fullcopy) | |
The copy constructor. More... | |
virtual | ~Iso () |
Destructor. | |
double | getLightestPeakMass () const |
Get the mass of the lightest peak in the isotopic distribution. | |
double | getHeaviestPeakMass () const |
Get the mass of the heaviest peak in the isotopic distribution. | |
double | getMonoisotopicPeakMass () const |
double | getModeLProb () const |
Get the log-probability of the mode-configuration (if there are many modes, they share this value). | |
double | getUnlikeliestPeakLProb () const |
Get the logprobability of the least probable subisotopologue. | |
double | getModeMass () const |
Get the mass of the mode-configuration (if there are many modes, it is undefined which one will be selected). | |
double | getTheoreticalAverageMass () const |
Get the theoretical average mass of the molecule. | |
int | getDimNumber () const |
Get the number of elements in the chemical formula of the molecule. | |
int | getAllDim () const |
Get the total number of isotopes of elements present in a chemical formula. | |
void | addElement (int atomCount, int noIsotopes, const double *isotopeMasses, const double *isotopeProbabilities) |
Add an element to the molecule. Note: this method can only be used BEFORE Iso is used to construct an IsoGenerator instance. | |
Protected Attributes | |
int | dimNumber |
int * | isotopeNumbers |
int * | atomCounts |
unsigned int | confSize |
int | allDim |
Marginal ** | marginals |
double | modeLProb |
The Iso class for the calculation of the isotopic distribution.
It contains full description of the molecule for which one would like to calculate the isotopic distribution.
Definition at line 53 of file isoSpec++.h.
IsoSpec::Iso::Iso | ( | int | _dimNumber, |
const int * | _isotopeNumbers, | ||
const int * | _atomCounts, | ||
const double *const * | _isotopeMasses, | ||
const double *const * | _isotopeProbabilities | ||
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General constructror.
_dimNumber | The number of elements in the formula, e.g. for C100H202 it would be 2, as there are only carbon and hydrogen atoms. |
_isotopeNumbers | A table with numbers of isotopes for each element, e.g. for C100H202 it would be {2, 2}, because both C and H have two stable isotopes. |
_atomCounts | Number of atoms of each element in the formula, e.g. for C100H202 corresponds to {100, 202}. |
_isotopeMasses | A table of tables of masses of isotopes of the elements in the chemical formula, e.g. {{12.0, 13.003355}, {1.007825, 2.014102}} for C100H202. |
_isotopeProbabilities | A table of tables of isotope frequencies of the elements in the chemical formula, e.g. {{.989212, .010788}, {.999885, .000115}} for C100H202. |
Definition at line 63 of file isoSpec++.cpp.
IsoSpec::Iso::Iso | ( | const Iso & | other, |
bool | fullcopy | ||
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The copy constructor.
other | The other instance of the Iso class. |
fullcopy | If false, copy only the number of atoms in the formula, the size of the configuration, the total number of isotopes, and the probability of the mode isotopologue. |
Definition at line 104 of file isoSpec++.cpp.
double IsoSpec::Iso::getMonoisotopicPeakMass | ( | ) | const |
Get the mass of the monoisotopic peak in the isotopic distribution. Monoisotopc molecule is defined as consisting only of the most frequent isotopes of each element. These are often (but not always) the lightest ones, making this often (but again, not always) equal to getLightestPeakMass()
Definition at line 181 of file isoSpec++.cpp.
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The total number of isotopes of elements present in a chemical formula, e.g. for H20 it is 2+3=5.
Definition at line 71 of file isoSpec++.h.
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A table with numbers of isotopes for each element.
Definition at line 69 of file isoSpec++.h.
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The number of bytes needed to represent the counts of isotopes present in the extended chemical formula.
Definition at line 70 of file isoSpec++.h.
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The number of elements in the chemical formula of the molecule.
Definition at line 67 of file isoSpec++.h.
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A table with numbers of isotopes for each element.
Definition at line 68 of file isoSpec++.h.
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The table of pointers to the distributions of individual subisotopologues.
Definition at line 72 of file isoSpec++.h.
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The log-probability of the mode of the isotopic distribution.
Definition at line 73 of file isoSpec++.h.