- Jan 16, 2019
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Fix bug due to computing an erroneous smallest m/z value in the shapes as I took the centroid value and not the smallest m/z value *after* the peak shape computation. Same for the greatest m/z value.
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- Jan 15, 2019
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- Jan 11, 2019
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- Jan 09, 2019
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Fix many issues with the version of the 3-letters version of the protein polymer chemistry definition.
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- Jan 08, 2019
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- Dec 22, 2018
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- Dec 21, 2018
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In order to use Appstream, the software program images need to be packaged into individual binary Debian packages. I thus reworked the whole build system and Debian pacakging to have a better separation between massXpert and mineXpert under the msXpertSuite umbrella. This involved reworking the directories where the files are installed. That involved reworking the ConfigSettings stuff in massXpert, that relies heavily on the filesystem hierarchy for looking up chemical data and polymer sequences... At the moment the software build/install/run process works fine in Debian and WIN64, but needs testing in APPLE.
- Dec 19, 2018
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Add definitions to the compile command line for WIN64 and APPLE. The definitions are used to condition use of specific libpwiz code.
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Make conditions on the pwiz code as the WIN64/APPLE pwiz code has diverged in my hands from the UNIX code.
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Make sure on WIN64 and APPLE, the old libpwiz is used because the new version is not yet compilable (problems with FARPROC stuff.
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Implemented the possibility to create Gaussian/Lorentzian mass spectra matching a set of m/z centroid peaks associated with their intensities.
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- Dec 18, 2018
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When the user applies a filtering to a graph in the monograph plot widget, and then reverts that filtering step, the corresponding multigraph graph was not reverted.
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Once the input (mz,i) pairs has been set to the input data points text edit widget, we cannot change the charge anymore. Dividing by two the various m/z values, would not change from monocharge to bicharged, because we cannot change the distance between the various (mz,i) pairs anyway (the distance between peaks of a monoisotopic cluster is the inverse of the charge).
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We use a full MassSpectrum instance extemporaneously for the combination.
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Add the ability to compute fully shaped Gaussian or Lorentzian mass peaks on the basis of a (m/z,i). The resulting mass spectrum can be displayed in the mass spectrum window.
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That feature will be committed in the next commits.
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