relax version 1.2.10.

Item posted by Edward d Auvergne <bugman> on Fri 12 Jan 2007 04:40:46 AM UTC.

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, 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 either http://nmr-relax.com/download.html or http://download.gna.org/relax/.

Full list of changes

Features

• Addition of tests to the 'full_analysis.py' script for the identification of convergence.
• 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 tm 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 (te < 100 ps and tf) 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)