IsoSpecWrapper Class Reference

A convenience class for the IsoSpec algorithm - easier to use than the IsoSpecGeneratorWrapper classes. More...

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

Inheritance diagram for IsoSpecWrapper:

Public Member Functions
virtual IsotopeDistribution	run ()=0
	Run the algorithm. More...
virtual	~IsoSpecWrapper ()=default

Detailed Description

A convenience class for the IsoSpec algorithm - easier to use than the IsoSpecGeneratorWrapper classes.

See FineIsotopePatternGenerator for a more convenient (but potentially slower) wrapper when using the algorithm in OpenMS.

Constructor & Destructor Documentation

~IsoSpecWrapper()

virtual ~IsoSpecWrapper ( )

inlinevirtualdefault

Member Function Documentation

run()

virtual IsotopeDistribution run ( )

pure virtual

Run the algorithm.

This method will run the algorithm with parameters as set up by the constructor. It will return an IsotopeDistribution containing the observed configurations. The configurations are explicitly stored in memory, which may become a problem when considering some especially large distributions. If this, or (a rather small) performance overhead is a concern, then the generator methods (see IsoSpecGeneratorWrapper) should be used instead.

This method is provided for convenience. As calling that method invalidates the object (the method should not be called again, nor anything other than destroying the object should be done with it), the most common usage pattern of IsoSpecGeneratorWrapper classes with the run method is:

IsotopeDistribution dist = IsoSpecGeneratorWrapperSubclass(...).run();
// do something with dist;

Note

Calling this method invalidates the object! In future versions this limitation might be removed.

Implemented in IsoSpecThresholdWrapper, and IsoSpecTotalProbWrapper.