Difference between revisions of "Relax 1.2.11"
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| type = Major bugfix | | type = Major bugfix | ||
| date = 21 October 2007 | | date = 21 October 2007 | ||
| + | | manual = no | ||
}} | }} | ||
| − | = Description = | + | == Description == |
<section begin=description/> | <section begin=description/> | ||
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<section end=description/> | <section end=description/> | ||
| − | = Download = | + | == Download == |
<section begin=download/> | <section begin=download/> | ||
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<section end=download/> | <section end=download/> | ||
| − | = CHANGES file = | + | == CHANGES file == |
<section begin=metadata/> | <section begin=metadata/> | ||
| Line 30: | Line 31: | ||
<section end=metadata/> | <section end=metadata/> | ||
| − | == Features == | + | === Features === |
<section begin=features/> | <section begin=features/> | ||
| Line 38: | Line 39: | ||
<section end=features/> | <section end=features/> | ||
| − | == Changes == | + | === Changes === |
<section begin=changes/> | <section begin=changes/> | ||
| Line 45: | Line 46: | ||
<section end=changes/> | <section end=changes/> | ||
| − | == Bugfixes == | + | === Bugfixes === |
<section begin=bugfixes/> | <section begin=bugfixes/> | ||
| − | * The previous release had problems reading results files from relax versions [[relax 1.2.0|1.2.0]] to [[relax 1.2.9|1.2.9]], but now results files from all versions can be read ( | + | * The previous release had problems reading results files from relax versions [[relax 1.2.0|1.2.0]] to [[relax 1.2.9|1.2.9]], but now results files from all versions can be read ({{gna bug link|8248|text=see bug #8248}}). |
| − | * The synopsis of the system/functional tests now says '''[ Failed ]''' if one the tests fails ( | + | * The synopsis of the system/functional tests now says '''[ Failed ]''' if one the tests fails ({{gna bug link|8682 see bug #8682]). |
| − | * relax now works with Python 2.5 ( | + | * relax now works with Python 2.5 ({{gna bug link|9093|text=see bug #9093}}). |
| − | * The writing of the model-free results file, which failed under certain circumstances because of the 'heteronuc' and 'proton' attributes, has been fixed ( | + | * The writing of the model-free results file, which failed under certain circumstances because of the 'heteronuc' and 'proton' attributes, has been fixed ({{gna bug link|8996|text=see bug #8996}}). |
| − | * The problem whereby there is data loss for deselected residues when using [http://www.nmr-relax.com/manual/results_write.html results.write] followed by [http://www.nmr-relax.com/manual/results_read.html results.read] has been resolved ( | + | * The problem whereby there is data loss for deselected residues when using [http://www.nmr-relax.com/manual/results_write.html results.write] followed by [http://www.nmr-relax.com/manual/results_read.html results.read] has been resolved ({{gna bug link|8953|text=see bug #8953}}). |
| − | * Relaxation data can now be read if deselected spin systems have a relaxation data value or error value set to 'None' ([https://gna.org/bugs/?9101 see bug #9101 | + | * Relaxation data can now be read if deselected spin systems have a relaxation data value or error value set to 'None' ([https://gna.org/bugs/?9101|text=see bug #9101}}). |
| − | * The fatal bug of the reduced spectral density mapping values being incorrectly calculated has been fixed ( | + | * The fatal bug of the reduced spectral density mapping values being incorrectly calculated has been fixed ({{gna bug link|9238|text=see bug #9238}}). |
| − | * When using the alternate model-free parameter set {S<sub>f</sub><sup>2</sup>, τ<sub>f</sub>, S<sub>s</sub><sup>2</sup>, τ<sub>s</sub>}, the incorrect functions were being called ( | + | * When using the alternate model-free parameter set {S<sub>f</sub><sup>2</sup>, τ<sub>f</sub>, S<sub>s</sub><sup>2</sup>, τ<sub>s</sub>}, the incorrect functions were being called ({{gna bug link|9189|text=see bug #9189}}). |
| − | * A second fatal problem in the reduced spectral density mapping code, the heteronuclear frequency being overwritten by that of the proton, has been fixed ( | + | * A second fatal problem in the reduced spectral density mapping code, the heteronuclear frequency being overwritten by that of the proton, has been fixed ({{gna bug link|9259|text=see bug #9259}}). |
| − | * Another problem with relax and Python 2.5, because of the Scientific package, has been resolved ( | + | * Another problem with relax and Python 2.5, because of the Scientific package, has been resolved ({{gna bug link|9390|text=see bug #9390}}). |
| − | * The XH bond length is now correctly set in the reduced spectral density mapping analysis ( | + | * The XH bond length is now correctly set in the reduced spectral density mapping analysis ({{gna bug link|9562|text=see bug #9562}}). |
| − | * The convergence test in the 'full_analysis.py' sample script was failing if spin systems were deselected (see | + | * The convergence test in the 'full_analysis.py' sample script was failing if spin systems were deselected (see {{gna bug link|9892}} and {{gna bug link|10022}}). |
<section end=bugfixes/> | <section end=bugfixes/> | ||
| − | = Links = | + | == Links == |
<section begin=links/> | <section begin=links/> | ||
For reference, the following links are also part of the announcement for this release: | For reference, the following links are also part of the announcement for this release: | ||
* [http://wiki.nmr-relax.com/Relax_1.2.11 Official release notes] | * [http://wiki.nmr-relax.com/Relax_1.2.11 Official release notes] | ||
| − | * | + | * {{gna link|url=gna.org/forum/forum.php?forum_id=1736|text=Gna! news item}} |
* [http://article.gmane.org/gmane.science.nmr.relax.announce/17 Gmane] | * [http://article.gmane.org/gmane.science.nmr.relax.announce/17 Gmane] | ||
* [http://www.mail-archive.com/relax-announce%40gna.org/msg00009.html Mail archive] | * [http://www.mail-archive.com/relax-announce%40gna.org/msg00009.html Mail archive] | ||
| Line 74: | Line 75: | ||
<section end=links/> | <section end=links/> | ||
| − | = Announcements = | + | == Announcements == |
{{:relax release announcements}} | {{:relax release announcements}} | ||
| − | = References = | + | == References == |
| − | + | * [*d'Auvergne and Gooley, 2007] {{#lst:Citations|dAuvergneGooley07}} | |
| − | * [*d'Auvergne and Gooley, 2007] | + | * [*d'Auvergne and Gooley, 2008b] {{#lst:Citations|dAuvergneGooley08b}} |
| − | * [*d'Auvergne and Gooley, 2008b] | ||
| − | |||
<HarvardReferences /> | <HarvardReferences /> | ||
| − | = See also = | + | == See also == |
* [http://www.nmr-relax.com/api/1.2/ The relax 1.2 API documentation] | * [http://www.nmr-relax.com/api/1.2/ The relax 1.2 API documentation] | ||
{{:relax release see also}} | {{:relax release see also}} | ||
[[Category:Model-free analysis]] | [[Category:Model-free analysis]] | ||
Latest revision as of 22:04, 13 October 2020
 | |||||
| relax version 1.2.11 | |||||
| |||||
| Keywords | Reduced spectral density mapping | ||||
|---|---|---|---|---|---|
| Release type | Major bugfix | ||||
| Release date | 21 October 2007 | ||||
Contents
Description
This is another major bug fix release. Please upgrade to this version if you wish to use relax for reduced spectral density mapping as significant bugs in that part of relax have been identified and fixed. Other significant changes include this being the only version of relax which will run with Python 2.5, the addition of Grace plotting abilities improving the analysis of relaxation exponential curve-fitting, large simplifications for the user and automatic looping over iterations in the 'full_analysis.py' script [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b], and improvements to the reading and writing of model-free results files. See below for additional improvements.
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 1.2.11
(21 October 2007, from /1.2)
http://svn.gna.org/svn/relax/tags/1.2.11
Features
- The Grace plotting abilities have been extended, especially concerning relaxation exponential curve-fitting.
- A sample script has been added to plot the difference between the measured and back calculated peak intensities.
- Automatic looping over iterations in the 'full_analysis.py' sample script[d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b] is now possible.
Changes
- The 'full_analysis.py' sample script[d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b] has been significantly improved with all user modifiable options shifted to the top of the script.
- The default CSA value is now -172 ppm.
Bugfixes
- The previous release had problems reading results files from relax versions 1.2.0 to 1.2.9, but now results files from all versions can be read (see bug #8248).
- The synopsis of the system/functional tests now says [ Failed ] if one the tests fails (see bug #8682).
- relax now works with Python 2.5 (see bug #9093).
- The writing of the model-free results file, which failed under certain circumstances because of the 'heteronuc' and 'proton' attributes, has been fixed (see bug #8996).
- The problem whereby there is data loss for deselected residues when using results.write followed by results.read has been resolved (see bug #8953).
- Relaxation data can now be read if deselected spin systems have a relaxation data value or error value set to 'None' (see bug #9101).
- The fatal bug of the reduced spectral density mapping values being incorrectly calculated has been fixed (see bug #9238).
- When using the alternate model-free parameter set {Sf2, τf, Ss2, τs}, the incorrect functions were being called (see bug #9189).
- A second fatal problem in the reduced spectral density mapping code, the heteronuclear frequency being overwritten by that of the proton, has been fixed (see bug #9259).
- Another problem with relax and Python 2.5, because of the Scientific package, has been resolved (see bug #9390).
- The XH bond length is now correctly set in the reduced spectral density mapping analysis (see bug #9562).
- The convergence test in the 'full_analysis.py' sample script was failing if spin systems were deselected (see Bug #9892 and Bug #10022).
Links
For reference, the following links are also part of the announcement for this release:
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, 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: 10.1039/b702202f)
- [*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)
<HarvardReferences />
See also
- The combined release notes for all relax versions (warning, this is very large).
- The combined release descriptions for all relax versions.
- The combined release metadata for all relax versions.
- The combined release features for all relax versions.
- The combined release changes for all relax versions (warning, this is very large).
- The combined release bugfixes for all relax versions.
- The combined release announcement links for all relax versions.
