Difference between revisions of "Relax 3.1.7"

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{{lowercase title}}
 
{{lowercase title}}
  
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= Description =
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{{infobox relax release
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| version  = 3.1.7
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| prev    = 3.1.6
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| next    = 3.2.0
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| keywords = Manual, relaxation dispersion
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| type    = Minor feature and bugfix
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| date    = 17 March 2014
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| manual  = yes
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}}
  
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<onlyinclude>
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== Description ==
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<section begin=description/>
 
This is a minor feature and bugfix release which includes improvements to the [http://www.nmr-relax.com/manual/Relaxation_dispersion.html relaxation dispersion chapter of the manual] and the addition of new infrastructure for R<sub>1&rho;</sub> data handling in the dispersion analysis.  More details are given below.
 
This is a minor feature and bugfix release which includes improvements to the [http://www.nmr-relax.com/manual/Relaxation_dispersion.html relaxation dispersion chapter of the manual] and the addition of new infrastructure for R<sub>1&rho;</sub> data handling in the dispersion analysis.  More details are given below.
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</onlyinclude>
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<section end=description/>
  
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= Download =
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== Download ==
  
 +
<section begin=download/>
 
The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).  
 
The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).  
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<section end=download/>
  
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== CHANGES file ==
  
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= CHANGES file =
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<section begin=metadata/>
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Version 3.1.7 <br/>
 
Version 3.1.7 <br/>
 
(17 March 2014, from /trunk) <br/>
 
(17 March 2014, from /trunk) <br/>
 
http://svn.gna.org/svn/relax/tags/3.1.7
 
http://svn.gna.org/svn/relax/tags/3.1.7
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<section end=metadata/>
  
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== Features ==
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=== Features ===
  
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<section begin=features/>
 
*  Large amounts of new infrastructure for the R<sub>1&rho;</sub> relaxation dispersion analysis type.
 
*  Large amounts of new infrastructure for the R<sub>1&rho;</sub> relaxation dispersion analysis type.
 
*  More hardware information printed out when using the '--info' command line option.
 
*  More hardware information printed out when using the '--info' command line option.
 
*  The [http://www.nmr-relax.com/manual/relax_disp_write_disp_curves.html user function relax_disp.write_disp_curves] now produces text files of R<sub>2eff</sub> verses the rotating frame tilt angle &theta;.
 
*  The [http://www.nmr-relax.com/manual/relax_disp_write_disp_curves.html user function relax_disp.write_disp_curves] now produces text files of R<sub>2eff</sub> verses the rotating frame tilt angle &theta;.
 
*  Small improvements for the [http://www.nmr-relax.com/manual/relaxation_dispersion_auto_analysis_in_GUI.html relaxation dispersion GUI tutorial] and [http://www.nmr-relax.com/manual/Preface_citing_relax.html citation chapter] of the relax manual.
 
*  Small improvements for the [http://www.nmr-relax.com/manual/relaxation_dispersion_auto_analysis_in_GUI.html relaxation dispersion GUI tutorial] and [http://www.nmr-relax.com/manual/Preface_citing_relax.html citation chapter] of the relax manual.
 +
<section end=features/>
  
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== Changes ==
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=== Changes ===
  
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<section begin=changes/>
 
*  Added text file for the articles reference values from the global fit in Relax_disp.test_r1rho_kjaergaard.  Regarding [https://gna.org/bugs/?21344 bug #21344, handling of in sparse acquired R<sub>1&rho;</sub> dataset with missing combinations of time and spin-lock field strengths].  This is from optimisation of the Kjaergaard et al., 2013 Off-resonance R<sub>1&rho;</sub> relaxation dispersion experiments using the 'DPL' model.  This uses the data from Kjaergaard's paper at DOI: http://dx.doi.org/10.1021/bi4001062.
 
*  Added text file for the articles reference values from the global fit in Relax_disp.test_r1rho_kjaergaard.  Regarding [https://gna.org/bugs/?21344 bug #21344, handling of in sparse acquired R<sub>1&rho;</sub> dataset with missing combinations of time and spin-lock field strengths].  This is from optimisation of the Kjaergaard et al., 2013 Off-resonance R<sub>1&rho;</sub> relaxation dispersion experiments using the 'DPL' model.  This uses the data from Kjaergaard's paper at DOI: http://dx.doi.org/10.1021/bi4001062.
 
*  Replaced "_" with "-" in text file with global fit residues.  Regarding [https://gna.org/bugs/?21344 bug #21344, handling of in sparse acquired R<sub>1&rho;</sub> dataset with missing combinations of time and spin-lock field strengths].
 
*  Replaced "_" with "-" in text file with global fit residues.  Regarding [https://gna.org/bugs/?21344 bug #21344, handling of in sparse acquired R<sub>1&rho;</sub> dataset with missing combinations of time and spin-lock field strengths].
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*  Added the OMP relaxation rates and compressed PDB file to the repository.  This is to allow users to have a full data set to perform a test model-free analysis with.
 
*  Added the OMP relaxation rates and compressed PDB file to the repository.  This is to allow users to have a full data set to perform a test model-free analysis with.
 
*  Added a sample_script to generate &theta; values for R<sub>1&rho;</sub> data.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].  The script is explained at the wiki: http://wiki.nmr-relax.com/Sample_scripts.relax_disp.return_offset_data.
 
*  Added a sample_script to generate &theta; values for R<sub>1&rho;</sub> data.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].  The script is explained at the wiki: http://wiki.nmr-relax.com/Sample_scripts.relax_disp.return_offset_data.
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*  Created a new citation for relax which concatenates both the d'Auvergne and Gooley 2008 papers.  This is to show to those who are unaware of back-to-back paper concatenation rules how to cite both papers using one reference, saving a lot of space.
+
*  Created a new citation for relax[d'Auvergne and Gooley, 2008c] which concatenates both the d'Auvergne and Gooley 2008 papers[d'Auvergne and Gooley, 2008a][d'Auvergne and Gooley, 2008b].  This is to show to those who are unaware of back-to-back paper concatenation rules how to cite both papers using one reference, saving a lot of space.
 
*  Added lib.rotating_frame module containing functions related to rotating frame NMR calculations.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
 
*  Added lib.rotating_frame module containing functions related to rotating frame NMR calculations.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
 
*  Added rotating_frame to lib.__init__.py.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
 
*  Added rotating_frame to lib.__init__.py.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
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*  Added interpolation calculation of &theta; and &omega;<sub>eff</sub>, when dispersion points are interpolated.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
 
*  Added interpolation calculation of &theta; and &omega;<sub>eff</sub>, when dispersion points are interpolated.  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
 
*  Added printout of &Omega;, the average resonance offset, in calc_rotating_frame_params().  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
 
*  Added printout of &Omega;, the average resonance offset, in calc_rotating_frame_params().  Regarding [https://gna.org/support/?3124 sr #3124, Grace graphs production for R<sub>1&rho;</sub> analysis with R<sub>2eff</sub> as function of &Omega;<sub>eff</sub>].
 +
<section end=changes/>
  
 +
=== Bugfixes ===
  
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== Bugfixes ==
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<section begin=bugfixes/>
−
 
 
 
*  Typo fix for text in the model-free GUI auto-analysis.  The maximum iterations for the protocol was misspelled in the GUI.  This was spotted by Hessam Nasrollah.
 
*  Typo fix for text in the model-free GUI auto-analysis.  The maximum iterations for the protocol was misspelled in the GUI.  This was spotted by Hessam Nasrollah.
 
*  Fix for one of the frame order system tests when using the Mac OS X application binary.  The problem was that the 'shared_data' directory could not be found as it was not included in the test_suite package __all__ list.
 
*  Fix for one of the frame order system tests when using the Mac OS X application binary.  The problem was that the 'shared_data' directory could not be found as it was not included in the test_suite package __all__ list.
 
*  Fix for [https://gna.org/bugs/?21754 bug #21754, the failure of the grace.view user function on MS Windows in opening a file in qtgrace when the path includes spaces], as reported by Mengjun Xue (mengjun dott xue att mailbox dott tu-berlin dott de).  The fix was to run the program with the file name in double quotes.
 
*  Fix for [https://gna.org/bugs/?21754 bug #21754, the failure of the grace.view user function on MS Windows in opening a file in qtgrace when the path includes spaces], as reported by Mengjun Xue (mengjun dott xue att mailbox dott tu-berlin dott de).  The fix was to run the program with the file name in double quotes.
 
*  Fix for [https://gna.org/bugs/?21763 bug #21763, the problem of the chi2 value not being visible in the parameter list of the grace.write and value.write user functions in the GUI].  The problem was that when asking for the parameter name list, the minimisation parameters were not being asked for.
 
*  Fix for [https://gna.org/bugs/?21763 bug #21763, the problem of the chi2 value not being visible in the parameter list of the grace.write and value.write user functions in the GUI].  The problem was that when asking for the parameter name list, the minimisation parameters were not being asked for.
 +
<section end=bugfixes/>
  
 +
== Links ==
  
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= Links =
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<section begin=links/>
 +
For reference, the announcement for this release can also be found at following links:
  
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For reference, the following links are also part of the announcement for this release:
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* [http://wiki.nmr-relax.com/Relax_3.1.7 Official release notes on the relax wiki].
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* [http://wiki.nmr-relax.com/Relax_3.1.7 Official release notes]
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* {{gna link|url=gna.org/forum/forum.php?forum_id=2448|text=Gna! news item}}.
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* [https://gna.org/forum/forum.php?forum_id=2448 Gna! news item]
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* [http://article.gmane.org/gmane.science.nmr.relax.announce/53 Gmane mailing list archive].
−
* [http://article.gmane.org/gmane.science.nmr.relax.announce/53 Gmane]
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* [http://www.mail-archive.com/relax-announce%40gna.org/msg00047.html The Mail Archive].
−
* [http://www.mail-archive.com/relax-announce%40gna.org/msg00047.html Mail Archive]
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* [https://mail.gna.org/public/relax-announce/2014-03/msg00001.html Local archives].
−
* [https://mail.gna.org/public/relax-announce/2014-03/msg00001.html Local archives]
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* [http://marc.info/?l=relax-announce&m=139509874209089&w=2 Mailing list ARChives (MARC)].
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* [http://marc.info/?l=relax-announce&m=139509874209089&w=2 MARC]
 
  
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{{:Softpedia}}
 +
<section end=links/>
  
−
= Announcements =
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== Announcements ==
  
 
{{:relax release announcements}}
 
{{:relax release announcements}}
  
  
−
= See also =
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== References ==
 +
 
 +
* [*d'Auvergne and Gooley, 2008a] {{#lst:Citations|dAuvergneGooley08a}}
 +
* [*d'Auvergne and Gooley, 2008b] {{#lst:Citations|dAuvergneGooley08b}}
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* [*d'Auvergne and Gooley, 2008c] {{#lst:Citations|dAuvergneGooley08c}}
 +
<HarvardReferences/>
 +
 
 +
== See also ==
  
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[[Category:Release_Notes]]
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* [http://www.nmr-relax.com/api/3.1/ The relax 3.1 API documentation]
 +
{{:relax release see also}}
 +
[[Category:Relaxation dispersion analysis]]

Latest revision as of 21:05, 8 October 2020


Official relax releases
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relax version 3.1.7
Previous version Next version
← relax 3.1.6 relax 3.2.0 →
Keywords Manual, relaxation dispersion
Release type Minor feature and bugfix
Release date 17 March 2014
The PDF version of the relax 3.1.7 user manual The relax 3.1.7 user manual

Description

This is a minor feature and bugfix release which includes improvements to the relaxation dispersion chapter of the manual and the addition of new infrastructure for R1ρ data handling in the dispersion analysis. More details are given below.


Download

The new relax versions can be downloaded from http://www.nmr-relax.com/download.html. If binary distributions are not yet available for your platform and you manage to compile the binary modules, please consider contributing these to the relax project (described in section 3.6 of the relax manual, http://www.nmr-relax.com/manual/relax_distribution_archives.html).


CHANGES file

Version 3.1.7
(17 March 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.7


Features


Changes


Bugfixes


Links

For reference, the announcement for this release can also be found at following links:

Softpedia also has information about the newest relax releases:


Announcements

If you would like to receive announcements about new relax versions, please subscribe to the relax announcement mailing list. This list only receives ~10 emails per year. It is archived at the SourceForge archives and in The Mail Archive.


References

  • [*d'Auvergne and Gooley, 2008a] d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models I. Minimisation algorithms and their performance within the model-free and Brownian rotational diffusion spaces. J. Biomol. NMR, 40(2), 107-119. (DOI: 10.1007/s10858-007-9214-2)
  • [*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: 10.1007/s10858-007-9213-3)
  • [*d'Auvergne and Gooley, 2008c] d'Auvergne, E. J. and Gooley, P. R. (2008). Optimisation of NMR dynamic models. J. Biomol. NMR, 40(2), 107-133. (DOI: 10.1007/s10858-007-9214-2, 10.1007/s10858-007-9213-3)

<HarvardReferences/>

See also


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