Trusted, Bureaucrats
4,228
edits
Changes
Jump to navigation
Jump to search
Fixes for the user function links.
* Added support for the Mac OS X Modelfree4 binary results to the Palmer.* system tests. The Mac OS X Modelfree 4.20 binary produces different results than the Linux binaries, mainly due to a compilation problem. In the Linux binaries, the results are written out to 4 decimal places. In the Mac binaries, the results are instead written out to 4 significant figures. Therefore the number of decimal places are much less than the Linux results.
* Syntax error fix for one of the unused scripts in the relax test suite shared data directories. This problem was encountered by Jack Howarth <howarth att bromo dott med dott uc dott edu> and communicated in a private message. The issue was found by fink. This script is never used and will never be used again - it is only there for reference.
* Modification of the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] front end. The heteronuc and proton arguments have been eliminated. Instead the new dim argument is used to associate the data with the spins of any dimension in the peak list.* Replaced the 'heteronuc' and 'proton' arguments of the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] backend with 'dim'.
* Created the new lib.spectrum.objects module. This will hold temporary data structures for representing peak lists and other spectral data. The module currently contains the Peak_list class which is used to hold peak list data.
* Started to shift the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] backend to use lib.spectrum.peak_list.
* The pipe_control.spectrum.read_intensities() function now works with the Peak_list object.
* The Peak_list object is now used by the lib.spectrum.peak_list.read_peak_list() function.
* The Peak_list object can now store peak intensity names. This is for peak lists such as from NMRPipe seriersTab files where the peak list covers multiple spectra.
* The NMRPipe seriesTab peak lists are now supported through the Peak_list object.
* Unit test fixes for the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] argument changes.* Fixes for a few system tests for the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] argument changes.* Fixes for a few GUI tests for the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] argument changes.* Changes for the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] dim argument. The default is now ω<sub>1</sub>, the indirect dimension in a 2D experiment. The description has also been fixed.
* Fixes for all of the peak intensity reading functions - the ω<sub>1</sub> and ω<sub>2</sub> dimensions were swapped.
* Updates to the sample scripts for the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] argument changes.* Updates to the user manual for the [http://www.nmr-relax.com/manual/spectrum.read_intensitiesspectrum_read_intensities.html spectrum.read_intensities user function] argument changes.* Created the Chemical_shift.test_read_sparky system test for the reading of chemical shifts. This is for the reading of shifts from a Sparky peak list. It tests the currently non-existent [http://www.nmr-relax.com/manual/chemical_shift.readchemical_shift_read.html chemical_shift.read user function].
* Created some incredibly basic icons for the chemical shift user functions. These are simply an ω symbol and will need to be replaced by something better in the future.
* Created the [http://www.nmr-relax.com/manual/chemical_shift.readchemical_shift_read.html chemical_shift.read user function]. This includes both the front and back end code.
* Shifted all the modules from lib.software to do with peak lists to lib.spectrum. This is for a more logical organisation, as these modules are solely used by the lib.spectrum.peak_list module.
* Renamed all of read_*() functions of the lib.spectrum modules for consistency. These functions will now be used to read all types of data from a peak list, from the assignments to chemical shifts to peak intensities, and everything in between.
* Created the Mf.test_bug_21079_local_tm_global_selection system test. This is to catch [https://gna.org/bugs/?21079 bug #21079].
* Extended the Mf.bug_21079_local_tm_global_selection system test for all Monte Carlo simulation steps.
* The [http://www.nmr-relax.com/manual/model_free.select_modelmodel_free_select_model.html model_free.select_model user function] GUI element now uses unicode for the model parameters. The τ character is now used for the tm, te, tf, and ts parameters. And a superscript <sup>2</sup> is used for the order parameters.
* The model lists in the model-free GUI auto-analysis now use unicode for the S<sup>2</sup> parameters.
* The peak intensity wizard in the GUI is now more robust. The wizard_update_ids() method can now better handle missing data. This is encountered if a user skips the first elements of the wizard.
* The model list GUI element is now centred after the autosizing.
* The titles in the model list GUI window now use a smaller font size.
* Update of the description of the [http://www.nmr-relax.com/manual/interatom.defineinteratom_define.html interatom.define user function].
* Added multi-processor support for Monte Carlo simulations. This simply involves accessing the multi-processor box singleton and running the processor.run_queue() method within the pipe_control.minimise.minimise() function. This currently does nothing as the processor queue is always empty. But if the code in the specific_analyses package is modified to add slave commands to the processor but not execute the run_queue() method, then the Monte Carlo simulations will be automatically parallelised.
* Updated the [http://www.nmr-relax.com/manual/spectrum.error_analysisspectrum_error_analysis.html spectrum.error_analysis user function] backend to use the lib.statistics.std() function. This simplifies the code. It affects only the peak intensity error analysis when spectra have been replicated.
* Created the Structure.test_bug_21187_corrupted_pdb system test to catch [https://gna.org/bugs/?21187 bug #21187]. The bug was reported by [https://gna.org/users/mab Martin Ballaschk].
* Bug fix for the specific analysis API _data_init_spin() method. This is used for the API init_spin() method. This is a latent bug which does not affect any of the current analyses in relax. It was discovered in the relaxation dispersion branch.
