OpenMS
2.6.0
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Interface for the IsoSpec algorithm - a generator of infinitely-resolved theoretical spectra. More...
#include <OpenMS/CHEMISTRY/ISOTOPEDISTRIBUTION/IsoSpecWrapper.h>
Public Member Functions | |
virtual bool | nextConf ()=0 |
Move the generator to a next isotopologue. More... | |
virtual Peak1D | getConf ()=0 |
Obtain the current isotopologue. More... | |
virtual double | getMass ()=0 |
Obtain the mass of the current isotopologue. More... | |
virtual double | getIntensity ()=0 |
Obtain the intensity (probability, relative peak height) of the current configuration. More... | |
virtual double | getLogIntensity ()=0 |
Obtain the natural logarithm of the intensity (probability, relative peak height) of the current configuration. More... | |
virtual | ~IsoSpecGeneratorWrapper () |
Destructor. More... | |
Interface for the IsoSpec algorithm - a generator of infinitely-resolved theoretical spectra.
Provides an interface to the IsoSpec algorithm. See IsoSpecWrapper for a more convenient wrapper. Implements a generator pattern using the nextConf function, which can be used to iterate through all configurations:
The computation is based on the IsoSpec algorithm
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inlinevirtual |
Destructor.
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pure virtual |
Obtain the current isotopologue.
Implemented in IsoSpecOrderedGeneratorWrapper, IsoSpecThresholdGeneratorWrapper, and IsoSpecTotalProbGeneratorWrapper.
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pure virtual |
Obtain the intensity (probability, relative peak height) of the current configuration.
Implemented in IsoSpecOrderedGeneratorWrapper, IsoSpecThresholdGeneratorWrapper, and IsoSpecTotalProbGeneratorWrapper.
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pure virtual |
Obtain the natural logarithm of the intensity (probability, relative peak height) of the current configuration.
This will be more precise (and faster) than just calling std::log(getIntensity()) - it will produce correct results even for configurations so unlikely that the double-precision floating point number returned from getIntensity() underflows to zero.
Implemented in IsoSpecOrderedGeneratorWrapper, IsoSpecThresholdGeneratorWrapper, and IsoSpecTotalProbGeneratorWrapper.
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pure virtual |
Obtain the mass of the current isotopologue.
Implemented in IsoSpecOrderedGeneratorWrapper, IsoSpecThresholdGeneratorWrapper, and IsoSpecTotalProbGeneratorWrapper.
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pure virtual |
Move the generator to a next isotopologue.
Advance the internal generator to the next isotopologue. The value returned determines whether the generator has been exhausted (that is, all eligible configurations have already been visited). It is invalid to call any other generator methods before the first call to nextConf(), as well as after this method returns false.
Implemented in IsoSpecOrderedGeneratorWrapper, IsoSpecThresholdGeneratorWrapper, and IsoSpecTotalProbGeneratorWrapper.