IsotopeDistribution#
- class pyopenms.IsotopeDistribution#
Bases:
object
Cython implementation of _IsotopeDistribution
Original C++ documentation is available here
Isotope distribution class
A container that holds an isotope distribution. It consists of mass values and their correspondent probabilities (stored in the intensity slot)
Isotope distributions can be calculated using either the CoarseIsotopePatternGenerator for quantized atomic masses which group isotopes with the same atomic number. Alternatively, the FineIsotopePatternGenerator can be used that calculates hyperfine isotopic distributions
This class only describes the container that holds the isotopic distribution, calculations are done using classes derived from IsotopePatternGenerator
- __init__()#
Overload:
- __init__(self) None
Overload:
- __init__(self, in_0: IsotopeDistribution) None
Methods
Overload:
averageMass
(self)Compute average mass of isotope distribution (weighted average of all isotopes)
clear
(self)Clears the distribution and resets max isotope to 0
getContainer
(self)Returns the container which holds the distribution
getMax
(self)Returns the maximal weight isotope which is stored in the distribution
getMin
(self)Returns the minimal weight isotope which is stored in the distribution
getMostAbundant
(self)Returns the most abundant isotope which is stored in the distribution
insert
(self, mass, intensity)merge
(self, in_0, in_1)Merges distributions of arbitrary data points with constant defined resolution
renormalize
(self)Renormalizes the sum of the probabilities of the isotopes to 1
resize
(self, size)Resizes distribution container
set
(self, distribution)Overwrites the container which holds the distribution using 'distribution'
size
(self)Returns the size of the distribution which is the number of isotopes in the distribution
sortByIntensity
(self)Sort isotope distribution by intensity
sortByMass
(self)Sort isotope distribution by mass
trimIntensities
(self, cutoff)Remove intensities below the cutoff
trimLeft
(self, cutoff)Trims the left side of the isotope distribution to isotopes with a significant contribution
trimRight
(self, cutoff)Trims the right side of the isotope distribution to isotopes with a significant contribution
- Sorted#
alias of
__Sorted
- averageMass(self) float #
Compute average mass of isotope distribution (weighted average of all isotopes)
- clear(self) None #
Clears the distribution and resets max isotope to 0
- getMax(self) int #
Returns the maximal weight isotope which is stored in the distribution
- getMin(self) int #
Returns the minimal weight isotope which is stored in the distribution
- getMostAbundant(self) Peak1D #
Returns the most abundant isotope which is stored in the distribution
- insert(self, mass: float, intensity: float) None #
- merge(self, in_0: float, in_1: float) None #
Merges distributions of arbitrary data points with constant defined resolution
- renormalize(self) None #
Renormalizes the sum of the probabilities of the isotopes to 1
- resize(self, size: int) None #
Resizes distribution container
- set(self, distribution: List[Peak1D]) None #
Overwrites the container which holds the distribution using ‘distribution’
- size(self) int #
Returns the size of the distribution which is the number of isotopes in the distribution
- sortByIntensity(self) None #
Sort isotope distribution by intensity
- sortByMass(self) None #
Sort isotope distribution by mass
- trimIntensities(self, cutoff: float) None #
Remove intensities below the cutoff
- trimLeft(self, cutoff: float) None #
Trims the left side of the isotope distribution to isotopes with a significant contribution
- trimRight(self, cutoff: float) None #
Trims the right side of the isotope distribution to isotopes with a significant contribution