relax 1.2.11

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, 2008], 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 is now possible.

Changes

• The 'full_analysis.py' sample script 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 {S2f, tf, S2s, ts}, 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).

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://dx.doi.org/10.1039/b702202f 10.1039/b702202f).
• [*d'Auvergne and Gooley, 2008] 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).

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