relax 1.2.10

Official relax releases
	relax version 1.2.10
← relax 1.2.9	relax 1.2.11 →
Keywords	Model-free automated protocol
Release type	Minor bugfix
Release date	12 January 2007

Description

This is a major bug fix release which includes a number of feature enhancements. Significant changes include the addition of convergence tests to the 'full_analysis.py' script [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b], the ability to compile the C modules on Mac OS X, more advanced spin system selection, the model-free and reduced spectral density mapping results files no longer being truncated, and improvements to the model-free section of the user manual by the addition of flow diagrams detailing the steps of different model-free analysis protocols. Significant bugfixes include more flexibility in the reading of XEasy text files, a number of fixes in the 'full_analysis.py' sample script, the proper setup of Monte Carlo simulation when reading results files, and a couple of MS Windows fixes. More details and additional features, changes, and bugfixes are detailed 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 1.2.10
(12 January 2007, from /1.2)
http://svn.gna.org/svn/relax/tags/1.2.10

Features

Addition of tests to the 'full_analysis.py' script for the identification of convergence [d'Auvergne and Gooley, 2007][d'Auvergne and Gooley, 2008b].
Different columns can be specified for the residue number in the select.read and unselect.read user functions.
More advanced selection of spin systems or residues is possible through the use of the Boolean operators 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'.
Addition of a sample script for the creation a LaTeX longtable of the model-free results.
The rows of the model-free and reduced spectral density results files are no longer truncated for deselected spin systems, hence all data is now stored in the results file. (see bug #8059)

Changes

The relax core design diagram in the development chapter of the manual has been updated.
Three flow diagrams have been added to the relax manual detailing the steps of different model-free analysis protocols.
Spin systems are now identified when deselected by the eliminate user function.
The model-free Molmol cutoff for fast and slow motions has been changed from 100 to 200 ps.
For the clarification of bug #8059 a RelaxNoTensorError is raised instead of returning None when no diffusion tensor data is present.
The Scons target 'source_dist' now creates and GPG signs both the 'tar.bz2' and 'zip' source distribution packages. (see task #4087)

Bugfixes

The C modules can now be compiled on Mac OS X. (see bug #7670)
The order of the proton and heteronucleus dimensions and number of header lines in the XEasy text file is now automatically detected. (see bug #7676)
The 'full_analysis.py' script now throws a RelaxError if only one round of optimisation of the global model has been executed. (see bug #7787)
The model selection of the global model in the 'full_analysis.py' script has been fixed. (see bug #7863)
Monte Carlo simulations no longer fail if the local τ_m global model has been selected in the 'full_analysis.py' script. (see bug #7875)
The Monte Carlo simulation data in the model-free results file is now correctly read back into the program. (see bug #7755)
The Monte Carlo simulation state used to be turned on after reading a results file containing simulations. (see bug #7890)
After reading model-free results files, model selection would fail as the heteronucleus and proton data structures did not exist. (see bug #7891)
The model-free Molmol fast correlation time macro (τ_e < 100 ps and τ_f) no longer sets the bond length to zero when no parameter is present.
The docstring fetching Scons target no longer fails. (see bug #8182)
The model-free 'S² difference stored in a new run' test of the test suite now passes. (see bug #8183)
The 'source_dist' Scons target now works on MS Windows. (see bug #7678)
The MS Windows BAT file execution failure "python: can't open file 'C:\Program': [Errno 2] No such file or directory" has been fixed. (see bug #8201)
The reading in of the results files from relax versions 1.2.0 to 1.2.9 in which deselected spin system lines are truncated now works. (see bug #8248)

Links

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

Announcements

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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).