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 (https://gna.org/forum/forum.php?forum_id=2433). 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).

Version 3.1.5
(4 February 2014, from /trunk)
http://svn.gna.org/svn/relax/tags/3.1.5

N/A

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.

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.

For reference, the following links are also part of the announcement for this release:

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.