Difference between revisions of "Relax 3.1.5"
Jump to navigation
Jump to search
m (Switch to the {{gna link}} template to remove dead Gna! links.) |
|||
| Line 41: | Line 41: | ||
<section begin=changes/> | <section begin=changes/> | ||
* Updated the [http://www.nmr-relax.com/manual/interatom_unit_vectors.html interatom.unit_vectors user function description] to add the text '3D structure'. This is in response to the http://thread.gmane.org/gmane.science.nmr.relax.user/1547 relax-users mailing list message and the change is to clarify the usage of the user function. | * Updated the [http://www.nmr-relax.com/manual/interatom_unit_vectors.html interatom.unit_vectors user function description] to add the text '3D structure'. This is in response to the http://thread.gmane.org/gmane.science.nmr.relax.user/1547 relax-users mailing list message and the change is to clarify the usage of the user function. | ||
| − | * Created the Noe.test_bug_21591_noe_calculation_fail system test. This is to catch [https://gna.org/bugs/?21591 bug #21591] submitted by | + | * Created the Noe.test_bug_21591_noe_calculation_fail system test. This is to catch [https://gna.org/bugs/?21591 bug #21591] submitted by {{gna link|url=gna.org/users/mab|text=Martin Ballaschk}}. This is the complete failure of the NOE analysis. The peak lists attached to the bug report have been included in the test suite to create the system test. |
* Improvements for the steady-state NOE analysis overfit_deselect() method. The spin deselection which occurs at the start of the [http://www.nmr-relax.com/manual/calc.html calc user function] call, used to calculate the NOE, is now clearer. Each deselection condition is now explained in detail and the text is now far more informative. In addition, the special condition of all spins being deselected is now caught. If this happens, a RelaxError is raised to prevent the user from going forwards. This should remove confusion as to why the output file is empty. | * Improvements for the steady-state NOE analysis overfit_deselect() method. The spin deselection which occurs at the start of the [http://www.nmr-relax.com/manual/calc.html calc user function] call, used to calculate the NOE, is now clearer. Each deselection condition is now explained in detail and the text is now far more informative. In addition, the special condition of all spins being deselected is now caught. If this happens, a RelaxError is raised to prevent the user from going forwards. This should remove confusion as to why the output file is empty. | ||
<section end=changes/> | <section end=changes/> | ||
| Line 48: | Line 48: | ||
<section begin=bugfixes/> | <section begin=bugfixes/> | ||
| − | * Fix for [https://gna.org/bugs/?21591 bug #21591, the complete failure of the NOE analysis]. This bug was reported by | + | * Fix for [https://gna.org/bugs/?21591 bug #21591, the complete failure of the NOE analysis]. This bug was reported by {{gna link|url=gna.org/users/mab|text=Martin Ballaschk}}. The issue was introduced in the fix for [https://gna.org/bugs/?21562 bug #21562]. The problem is that the overfit_deselect() method was deselecting all spins with two data points or less rather than one or less. |
<section end=bugfixes/> | <section end=bugfixes/> | ||
Latest revision as of 08:49, 16 October 2020
 | |||||
| relax version 3.1.5 | |||||
| |||||
| Keywords | NOE analysis | ||||
|---|---|---|---|---|---|
| Release type | Major bugfix | ||||
| Release date | 4 February 2014 | ||||
|
| |||||
 The relax 3.1.5 user manual | |||||
Contents
Description
This is a major bugfix release which fixes the complete failure of the NOE analysis for most users, a bug introduced in the last relax release. All users of relax 3.1.4 should upgrade to this version.
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 3.1.5
(4 February 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.5
Features
N/A
Changes
- Updated the interatom.unit_vectors user function description to add the text '3D structure'. This is in response to the http://thread.gmane.org/gmane.science.nmr.relax.user/1547 relax-users mailing list message and the change is to clarify the usage of the user function.
- Created the Noe.test_bug_21591_noe_calculation_fail system test. This is to catch bug #21591 submitted by Martin Ballaschk. This is the complete failure of the NOE analysis. The peak lists attached to the bug report have been included in the test suite to create the system test.
- Improvements for the steady-state NOE analysis overfit_deselect() method. The spin deselection which occurs at the start of the calc user function call, used to calculate the NOE, is now clearer. Each deselection condition is now explained in detail and the text is now far more informative. In addition, the special condition of all spins being deselected is now caught. If this happens, a RelaxError is raised to prevent the user from going forwards. This should remove confusion as to why the output file is empty.
Bugfixes
- Fix for bug #21591, the complete failure of the NOE analysis. This bug was reported by Martin Ballaschk. The issue was introduced in the fix for bug #21562. The problem is that the overfit_deselect() method was deselecting all spins with two data points or less rather than one or less.
Links
For reference, the announcement for this release can also be found at following links:
- Official release notes on the relax wiki.
- Gna! news item.
- Gmane mailing list archive.
- The Mail Archive.
- Local archives.
- Mailing list ARChives (MARC).
Softpedia also has information about the newest relax releases:
- Softpedia page for relax on GNU/Linux.
- Softpedia page for relax on MS Windows.
- Softpedia page for relax on Mac OS X.
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.
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.
