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Relax 4.0.1

3 bytes removed, 09:02, 15 December 2015
Link formatting.
<section begin=features/>
* Many improvements for the compilation of the HTML version of the relax manual ([http://www.nmr-relax.com/manual/index.html)HTML version of the relax manual].
* Updated relax to eliminate all FutureWarnings from numpy &ge; 1.9, to future-proof relax against upcoming numpy behaviour changes.
* Ability to handle replicated {{:R2eff}} data points by the [http://www.nmr-relax.com/manual/relax_disp_r2eff_read.html relax_disp.r2eff_read user function], but adding 0.001 to the frequency value for the replicated point.
<section begin=changes/>
* Fix for the rigid frame order model 2<sup>nd</sup> degree frame order matrix in the manual. The wrong symbol was being used.
* Removed the newparagraph and newsubparagraph definitions from the LaTeX manual. These were causing conflicts with latex2html, preventing the HTML version of the manual at [http://www.nmr-relax.com/manual/index.html HTML version of the manual] from being compiled. These definitions are unnecessary for the current set up of the sectioning in the manual.* Modified the short captions in the new frame models chapter of the manual. The runic ᛞ character has been replaced simply by 'Daeg'. This is due to incompatibilities with latex2html which prevents the HTML manual at [http://www.nmr-relax.com/manual/index.html HTML manual] from being compiled.
* Removal of the definition of a fixed-width table column from the LaTeX manual preamble. This is required as the definition breaks latex2html compatibility, causing a corruption in the figure numbering resulting in the images in the HTML to be essentially randomised.
* Removal of the accents package to allow the HTML manual to be compiled. The 'accents' LaTeX package is not compatible with latex2html, so the easiest fix is to eliminate the package.
* Manually rotated the frame order matrix element EPS manual figures, for latex2html compatibility. The '90 rotate' command has been deleted and the bounding box permuted as 'a b c d' -> 'b -c d -a'. This allows the angle argument in the \includegraphics{} command to be dropped, as latex2html does not recognise this. It allows the figures to be visible in the HTML version of the manual at [http://www.nmr-relax.com/manual/index.html HTML version of the manual].
* Redesign of the frame order parameter nesting table in the manual for latex2html compatibility. The table uses the tikz package, which is fatal for latex2html, even if not used. Therefore the table in the docs/latex/frame_order/parameter_nesting.tex file has been converted into a standalone LaTeX document to create a cropped postscript version of the tikz formatted table. A compilation script has been added as well. The resultant *.ps file is now included into the PCS numerical integration section, rather than this section creating the tikz table. All tikz preamble text has been removed to allow latex2html to run.
* Workaround for latex2html not being able to handle the allrunes package or associated font. In the preamble 'htmlonly' environment, the frame order symbols are redefined using the text 'Daeg' instead of the runic character ᛞ.
* Renamed the replicate title finding script.
* Removed the duplicate LaTeX title finding shell script. This is now handled by the far more advanced Python script.
* The Scons compilation of the PDF and HTML manuals now checks for replicated titles. A new replicate_title_check target has been added to the scons scripts. This calls the find() method of the replicate LaTeX title finding script to determine if any titles are replicated, and if so the scons target returns with a sys.exit(1) call. This target is set at the start of the user_manual_pdf, user_manual_pdf_nofetch, user_manual_html, user_manual_html_nofetch scons targets. The result is that the manual cannot be compiled if replicate titles exist, forcing the titles to be changed. The result will be that the HTML pages at [http://www.nmr-relax.com/manual/ HTML pages] will all be unique, as replicated titles results in only one HTML page being created for all the sections.
* Elimination of replicated titles in the LaTeX sources that the new frame order chapters introduced.
* Removal of an old replicated title in the LaTeX sources for the manual. This is the title 'Model-free analysis' which is used for the entire specific analysis chapter as well as for the model-free analysis section of the values, gradients, and Hessians for optimisation chapter.
* Updated the minfx and bmrblib versions in the release checklist document to 1.0.12 and 1.0.4. This is to remove the numpy FutureWarning messages about the '== None' and '=! None' comparisons to numpy data structures, which in the future will change in behaviour.
* Increased the Gna! news item sectioning depth in the release checklist document.
* Expanded the description of the [http://www.nmr-relax.com/manual/sequence_attach_protons.html sequence.attach_protons user function]. This follows from http://thread.gmane.org/gmane.science.nmr.relax.user/1849/focus=1855 .
* Added initial data for testing data from Paul Schanda. This will demonstrate that there are several possibilities to enhance the {{:R2eff}} point method.
* Added the Relax_disp.test_paul_schanda_nov_2015 system test. This will catch the loaning of "nan" values.
* Replicated titles in the HTML version of the relax manual (http://www.nmr-relax.com/manual/index.html), and hence replicated HTML file names overwriting earlier sections, have been eliminated.
* Fix for [https://gna.org/bugs/?23933 bug #23933]. This is the "NameError: global name 'ids' is not defined" problem when loading relaxation data. The bug was introduced back in November 2014, and is due to some incomplete error handling code. The problem is that the spin type that the relaxation data belongs to (@N vs. @H) has not been specified. Now the correct RelaxMultiSpinIDError is raised. The 'ids' variable did not exist - it was code that was planned to be added, but never was and was forgotten.
* Fix for the CSA constant equation in the model-free chapter of the manual. This was spotted by Christina Möller and reported on the relax-users mailing list at [https://mail-archive.com/relax-users%40gna.org/msg01776.html Christina Möller and reported on the relax-users mailing list].
* Bug fix for the storage of the XML structural object in the state and results files. Previously any objects added to cdp.structure (or any structure object) would not be saved by the structural object to_xml() method unless the function is explicitly modified to store that object. Now all objects present will be converted to XML.
* Fix for the relaxation dispersion analysis in the GUI, as caught by the Relax_disp.test_paul_schanda_nov_2015 GUI test. When loading from a script state file, the value of "None" can be present. This is now set to the standard values.
* Fix for running relax at a server with no graphical display and using matplotlib. The error was found with the Relax_disp.test_repeat_cpmg system test. And the error generated was: "QXcbConnection: Could not connect to display. Aborted (core dumped)". The backend of matplotlib has to be changed. This is for example described in: http://stackoverflow.com/questions/2766149/possible-to-use-pyplot-without-display and http://stackoverflow.com/questions/8257385/automatic-detection-of-display-availability-with-matplotlib.
* Modified the behaviour of the [http://www.nmr-relax.com/manual/bmrb_write.html bmrb.write user function] backend for a model-free analysis (fix for [https://gna.org/bugs/?24131 bug #24131]). This is in the bmrb_write() method of the model-free analysis API. Deselected spins are now skipped and a check has been added to be sure that spin data has been assembled.
* Another fix for [https://gna.org/bugs/?24131 bug #24131]. This is the BMRB export failure when the SpinContainer object has no {{:S2}} attribute. Now no data is stored in the BMRB file if a model-free model has not been set up for the spin. This allows the test suite to pass.
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