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<section start=references/>* [*d'Auvergne and Gooley, 2007] d'Auvergne, E. J. and Gooley, P. R. (2007). Set theory formulation of the model-free problem and the diffusion seeded model-free paradigm. ''Mol. BioSyst.'', '''3'''(7), 483–494. (DOI: [http{{#lst://dx.doi.org/10.1039/b702202f 10.1039/b702202f]).Citations|dAuvergneGooley07}}* [*d'Auvergne and Gooley, 2008b] d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models II. A new methodology for the dual optimisation of the model-free parameters and the Brownian rotational diffusion tensor. ''J. Biomol. NMR'', '''40'''(2), 121-133. (DOI: [http{{#lst://dx.doi.org/10.1007/s10858-007-9213-3 10.1007/s10858-007-9213-3]).<section end=references/>Citations|dAuvergneGooley08b}}
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{{infobox relax release| version = 1.3.11| prev = 1.3.10| next = 1.3.12| type = Major feature| date = 12 August 2011| manual = yes}} == Description ==
<section begin=description/>
<section end=description/>
== Download ==
<section begin=download/>
<section end=download/>
== CHANGES file ==
<section begin=metadata/>
<section end=metadata/>
=== Features ===
<section begin=features/>
* Support for the creation of NMR-STAR version 3.1 files for BMRB deposition of model-free analysis results.
* Support for the reading of all versions of NMR-STAR files containing model-free or relaxation data from the BMRB.
* Use of the new [http://gna.org/projects/{{bmrblib homepage}} bmrblib library] for BMRB integration support.
* Activated the PDC peak intensity type reading.
* Added the Bruker PDC to the [http://www.nmr-relax.com/manual/bmrb_software_select.html exp_info.software_select user function] back end.
<section end=features/>
=== Changes ===
<section begin=changes/>
* Added a catch for the "worst case per peak scenario" option in the PDC. This will now throw a RelaxError, telling the user to go back to the PDC and use the other option.
* Converted the [http://www.nmr-relax.com/manual/pdc_read.html pdc.read user function] back-end to use the \t delimitation of the PDC file for parsing.
* The R1 R<sub>1</sub> value and error are now being read directly from the PDC file.
* Added wrapper methods to the relaxation curve-fitting specific code for the new C modules. These allow the parameter numpy array from minfx to be converted into a Python list prior to sending it into the C module.
* Added a check for the runpy Python module.
* Changed the "Help->Contact relaxGUI" to "Help->Mailing list contact".
* Renamed the "Relaxation time [s]" column to "Relaxation delay [s]" in the GUI as this is a more correct description.
* Deleted [https://gna.org/users/bugman {{relax developer link|username=Sw|text=Edward's] }} ancient Melbourne Uni email address from the MEDLINE info.
* Normalisation of the text in the auto model-free analysis GUI tab. The font sizes are now all the same, the text is not right aligned (not seen under Linux but very ugly in Windows), and semicolon usage and capitalisation is normalised.
* Regularisation of the font formatting in the steady-state NOE GUI tab.
* Shifted the title and subtitle creation for the NOE frame into a base class for all frames to use.
* Regularisation of the fonts, titles, and subtitles in the Rx R<sub>x</sub> auto-analysis frames.
* Created the add_subsubtitle() base class method for creating a sub-sub-title in the GUI.
* Regularised the text in the results tab.
<section end=changes/>
=== Bugfixes ===
<section begin=bugfixes/>
* Opened files are closed properly after writing in the final_data_extraction.py sample script.
* If no diffusion tensor is present, creation of diffusion pdb will be skipped (final_data_extraction.py sample script).
* Updates for the Dasha [[DASHA]] sample script for the current version of relax.
* Updates for the diffusion tensor optimization sample script for the current version of relax.
* Some fixes for the subprocess.Popen() calls on MS Windows.
* Removed event.skip due to conflict with Windows (auto-analysis Rx R<sub>x</sub> fix in the GUI).
* Fixes for the [http://www.nmr-relax.com/manual/spin_copy.html spin.copy] GUI user function element. This still had remnants of the residue.copy window.
* The relax icon is not shown in "Global relax settings" window if running on a Mac. This fixes a bug whereby closing the window causes the GUI to crash.
* Fix for the [http://www.nmr-relax.com/manual/molmol_write.html molmol.write user function] for model-free parameters. Some of the parameters were using the ancient self.relax code path which was eliminated with the redesign of relax 1.2 to 1.3.
* Fixes for the old scripts/optimisation_testing.py script. This was also using the ancient self.relax code path.
* Fix for the molmol macro of the ts τ<sub>s</sub> parameter, the spin container variable was spelt incorrectly.* Fix for the data.align_tensor.calc_eta() function - divide by zeros are now avoided. When Azz A<sub>zz</sub> is zero, &eta ; is now set to NaN.
* Typo fix in the unused and incomplete dfunc function to remove compilation warnings on MS Windows.
* Fix for the data.align_tensor.calc_R() function - divide by zeros are now avoided. When Aa A<sub>a</sub> is zero, Ar A<sub>r</sub> is now set to NaN.* Fix for the test_opt_constr_bfgs_mt_S2_0_970_te_2048_Rex_0_149 model-free system test on MS Windows. The te τ<sub>e</sub> parameter check was too strict.
* Another divide by zero problem is being caught in the RDC Q-factor code.
* The dipolar_constant() and pcs_constant() functions now catch division by zero problems.
<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_1.3.11 Official release notes]* {{gna link|url=gna.org/forum/forum.php?forum_id=2292|text=Gna! news item}}* [http://article.gmane.org/gmane.science.nmr.relax.announce/31 Gmane]* [http://www.mail-archive.com/relax-announce%40gna.org/msg00023.html Mail archive]* [https://mail.gna.org/public/relax-announce/2011-08/msg00000.html Local archives]* [http://marc.info/?l=relax-announce&m=135070664725014&w=2 MARC]<section end=links/> == Announcements ==
{{:relax release announcements}}
== References ==
<HarvardReferences />
== See also ==
* [http://www.nmr-relax.com/api/1.3/ The relax 1.3 API documentation]
{{:relax release see also}}
[[Category:BMRB]]
[[Category:GUI]]
[[Category:Structure]]
