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{{infobox relax release| version = 3.1.1| prev = 3.1.0| next = 3.1.2| keywords = Gaussian structures, relax library, relaxation dispersion | type = Major feature and bugfix| date = 10 December 2013| manual = yes}} == Description ==
<section begin=description/>
This is a major feature and bugfix release which adds support for [http://www.nmr-relax.com/manual/structure_read_gaussian.html reading 3D structures of organic molecules from Gaussian log files], the new lib.periodic_table and lib.nmr modules, the [[NS MMQ 3-site linear]], [[NS MMQ 3-site]], [[NS R1rho 3-site linear]], and [[NS R1rho 3-site]] [[:Category:relaxation dispersionanalysis|relaxation dispersion]] models, R<sub>1ρ</sub> dispersion data sets where multiple offsets and multiple spin-lock fields have been collected for each spin, the loading of spins directly from peak lists, and the [http://www.nmr-relax.com/manual/spectrum_read_intensities.html reading of NMRPipe seriesTab files]. Due to the improvements and the bugs fixed in the relaxation dispersion analysis, all users are recommended to upgrade to this version.
<section end=description/>
== Download ==
<section begin=download/>
<section end=download/>
== CHANGES file ==
<section begin=metadata/>
<section end=metadata/>
=== Features ===
<section begin=features/>
<section end=features/>
=== Changes ===
<section begin=changes/>
<section end=changes/>
=== Bugfixes ===
<section begin=bugfixes/>
* 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 {{relax developer link|username=tlinnet|text=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.
* Fixes for the parameters in the Relax_disp.test_ns_mmq_3site system test script.
<section end=bugfixes/>
== Links ==
<section begin=links/>
For reference, the following links are also part of the announcement for this release:
* [http://wiki.nmr-relax.com/Relax_3.1.1 Official release notes]
* [https://{{gna link|url=gna.org/forum/forum.php?forum_id=2423 |text=Gna! news item]}}
* [http://article.gmane.org/gmane.science.nmr.relax.announce/47 Gmane]
* [http://www.mail-archive.com/relax-announce%40gna.org/msg00041.html Mail Archive]
<section end=links/>
== Announcements ==
{{:relax release announcements}}
== See also ==
* [http://www.nmr-relax.com/api/3.1/ The relax 3.1 API documentation]
{{:relax release see also}}
[[Category:MMQ CPMG data]]
[[Category:NMRPipe]]
[[Category:Relaxation dispersion analysis]]