OpenMS
IsotopePatternGenerator Class Referenceabstract

Provides an interface for different isotope pattern generator methods. More...

#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsotopePatternGenerator.h>

Inheritance diagram for IsotopePatternGenerator:
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Collaboration diagram for IsotopePatternGenerator:
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Public Member Functions

 IsotopePatternGenerator ()
 
 IsotopePatternGenerator (double probability_cutoff)
 
virtual IsotopeDistribution run (const EmpiricalFormula &) const =0
 interface that is being used by the Isotope Pattern Generator methods. More...
 
virtual ~IsotopePatternGenerator ()
 

Protected Attributes

double min_prob_
 

Detailed Description

Provides an interface for different isotope pattern generator methods.

The IsotopePatternGenerator interface allows the developer integrate various isotope pattern generator methods in the OpenMS code. It provides a run() method that generates but does not hold any generated isotope distribution data in the class. Instead it returns an IsotopeDistribution to the caller.

Currently there are two implementations available:

  • CoarseIsotopePatternGenerator: a fast implementation of isotopic patterns that generates accurate probabilities for each isotopic peak but ignores the hyperfine isotopic structures (i.e. single peaks will be generated spaced ca. 1 Da apart, thus aggregating the peaks generated by 13C, 15N, 18O etc.).
  • FineIsotopePatternGenerator: an implementation for generation of fine resolution (high resolution) isotopic patterns containing the hyperfine isotopic structure. This will produce individual peaks for each element (i.e. the isotopic peaks of 13C, 15N, 18O etc. will all be individually resolved).

Constructor & Destructor Documentation

◆ IsotopePatternGenerator() [1/2]

◆ IsotopePatternGenerator() [2/2]

IsotopePatternGenerator ( double  probability_cutoff)

◆ ~IsotopePatternGenerator()

virtual ~IsotopePatternGenerator ( )
virtual

Member Function Documentation

◆ run()

virtual IsotopeDistribution run ( const EmpiricalFormula ) const
pure virtual

interface that is being used by the Isotope Pattern Generator methods.

Method that calculates the isotope distribution for the given formula.

Implemented in FineIsotopePatternGenerator, and CoarseIsotopePatternGenerator.

Member Data Documentation

◆ min_prob_

double min_prob_
protected