Hannes Roest

Feature/drift time os spec

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## Description Allows access to the drift time part of OSSpectrum / OSChromatogram from pyOpenMS

Split up OpenMS library

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This is a a proof-of-concept PR to show that it is possible to split up the OpenMS library into individual components: - libOpenMSFormat: everything under FORMAT/ - libOpenMSAnalysis: everything under...

Semantics of MSSpectrum::clear(false) changed

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Since 9810f53ea6715d9d4b957cb4bdbd8cc57ae6fe the semantics of MSSpectrum::clear changed, now it will also clear all FloatDataArrays() including ion mobility when called with `false` which was not the case before. This now means...

bool AASequence::operator<(const AASequence& rhs) const

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It seems here: https://github.com/OpenMS/OpenMS/blob/637747ce64bd159309dac7f9f6b3ac728a60dd31/src/openms/source/CHEMISTRY/AASequence.cpp#L378 the order of AASequence is determined by the order of the pointers in memory of the modification. That was probably not what was intended especially as...

Properly model Elements and Isotopes

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# Problem Currently both individual elements as well as Isotopes are modelled using `Element` which is a hacky conceptually, this implies that "an isotope is the same as an element":...

[TEST] example for enums in namespaces

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Draft proposal on how to handle enums in different namespaces

PeakTypeEstimator fails for timsTOF profile data

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The PeakTypeEstimator fails for raw timsTOF data, which means that the PeakPickerHiRes silently fails to do any peak picking.  ``` >>> pyopenms.MzMLFile().load(f, e) >>> pyopenms.PeakTypeEstimator().estimateType(e[0]) 1...

We had an issue when we tried to merge different `osw` files across runs that were analyzed using different libraries -- the results made no sense since the keys were...