Open main menu

Changes

Relax 3.1.1

8 bytes removed, 08:36, 9 September 2014
More tracker links with full descriptions.
* The relax_disp.spin_lock_offset user function now uses the lib.nmr module. This is for converting between ppm and rad/s units.
* The relax_disp.r2eff_read_spin user function now can handle offset data in the file. If the new offset_col argument is set and disp_point_col is not, then the file being read can contain the spin-lock offset information rather than the spin-lock field strength values. This is only for R<sub>1&rho;</sub>-type data.
* Implemented GUI test which caches the [https://gna.org/bugs/?21076 bug #21076] - when loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur].
* Large redesign of the R<sub>2eff</sub>/R<sub>1&rho;</sub> data structures. The five indices {Ei, Si, Mi, Oi, Di} for the experiment type, the spins of the cluster, the magnetic field strengths, the pulse offsets, and the dispersion points (nu_CPMG or nu1) respectively are now much better defined. The Oi dimension is new and allows for support of R<sub>1&rho;</sub>-type data whereby both different offsets and different spin-lock field strengths have been collected. Previously only one or the other was supported, but not both together. The offset information is now included as part of the spin R<sub>2eff</sub>/R<sub>1&rho;</sub> key, even if not set. To support this, the specific_analyses.relax_disp.disp_data module now has the new functions loop_exp_frq_offset(), loop_exp_frq_offset_point(), loop_exp_frq_offset_point_time(), loop_frq_offset(), loop_frq_offset_point_key(), loop_offset(), and loop_offset_point(). All of the {Ei, Si, Mi, Oi, Di} dispersion indices throughout the source tree have been changed to ei, si, mi,oi, and di respectively. And the time index ti has also been introduced. These changes hugely simplify the code.
* The relax_disp.plot_disp_curves user function can now support 150 sets per Grace graph.
* Extended reading of Sparky files to include residue names. Work in progress for [https://gna.org/support/?3044 Support Request #3044 - load spins from Sparky list].
* Expanded system test and made it pass for user function spectrum.read_spins. Work in progress for [https://gna.org/support/?3044 Support Request #3044 - load spins from Sparky list].
* Updated the GUI test to check for first ID in list. Fix for [https://gna.org/bugs/?21076 bug #21076] - When loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur].
* Added keyword dim to frontend function for spectrum.read_spins(). Work in progress for [https://gna.org/support/?3044 Support Request #3044 - load spins from Sparky list]. This is associate data with the spins of up to two dimensions.
* Implemented system test for reading spins from NMRPipe SeriesTab formatted file. Work in progress for [https://gna.org/support/?3044 Support Request #3044 - load spins from Sparky list].
* Fix for a number of PNG files for NESSY and Bruker icons for broken IDAT entries. This problem was identified by Justin Lecher <jlec att gentoo doot org> in the post http://article.gmane.org/gmane.science.nmr.relax.devel/4750 (Message-ID:<5298572C.5010409@gentoo.org>), or in the threaded view http://thread.gmane.org/gmane.science.nmr.relax.announce/46/focus=4750. As a result those icons are missing in the GUI. This was fixed using the pngcrush tool.
* Fix for a typo in a model name in the cpmg_analysis.py relaxation dispersion sample script.
* Fix for [https://gna.org/bugs/?21309 bug #21309], the [[R2eff]] dispersion model failure when peak intensity data is missing]. The problem was that the check for missing data in the _calculate_r2eff() private API method was accidentally deleted in the relax_disp branch. See the commit at http://article.gmane.org/gmane.science.nmr.relax.scm/19261 and the accidental deletion at http://svn.gna.org/viewcvs/relax/branches/relax_disp/specific_analyses/relax_disp/api.py?view=diff&r1=21504&r2=21505&pathrev=21505.* Another fix for [https://gna.org/bugs/?21309 bug #21309], the [[R2eff]] dispersion model failure when peak intensity data is missing]. This second problem is only for the numeric CPMG models for when all data at one magnetic field strength is missing. When the relaxation dispersion target function is being set up, the creation of the self.power data structure holding the number of CPMG blocks fails. The problem is that the relaxation time for the missing field strength is set to NaN. This is now caught using lib.float.isNaN().
* Loosened a check in the Relax_disp.test_hansen_cpmg_data_missing_auto_analysis system test. This is to allow this test to pass on certain Mac OS X machines. It was reported by Troels in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/4773/focus=4774.
* Basic fix for the Relax_disp.test_r2eff_read_spin system test - the CPMG frequencies are now set. This was identified in the post http://thread.gmane.org/gmane.science.nmr.relax.devel/4773/focus=4774.
* Fix for optimisation of Dr. Flemming Hansen's CPMG data to the [[NS CPMG 2-site star]] dispersion model. Changed so assertAlmostEqual matches 2 digits. Fix for [https://gna.org/bugs/?21322 bug #21322 - 5x Test suite fail for version 3.1.0, reported for system CentOS 2.6.32-358.18.1.el6.x86_64].
* Bug fixes for the dispersion analysis when certain data sets are completely missing.
* Fix for loading a seriesTab formatted intensity, and getting the ID for the following GUI elements. Fix for [https://gna.org/bugs/?21076 bug #21076] - when loading a multi-spectra NMRPipe seriesTab file through the GUI, several Error messages occur].
* Fix for the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read_spin.html relax_disp.r2eff_read_spin user function]. The offsets are now converted to ppm prior to finding the R<sub>2eff</sub>/R<sub>1&rho;</sub> key.
Trusted, Bureaucrats
4,228

edits