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.
The new relax versions can be downloaded from either
http://nmr-relax.com/download.html or http://download.gna.org/relax/.
The full list of changes is:
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,
https://gna.org/bugs/?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
(https://gna.org/bugs/?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, https://gna.org/task/?4087)
Bugfixes:
* The C modules can now be compiled on Mac OS X. (see bug
#7670, https://gna.org/bugs/?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, https://gna.org/bugs/?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, https://gna.org/bugs/?7787)
* The model selection of the global model in the
'full_analysis.py' script has been fixed. (see bug #7863,
https://gna.org/bugs/?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, https://gna.org/bugs/?7875)
* The Monte Carlo simulation data in the model-free results
file is now correctly read back into the program. (see bug #7755,
https://gna.org/bugs/?7755)
* The Monte Carlo simulation state used to be turned on after
reading a results file containing simulations. (see bug #7890,
https://gna.org/bugs/?7890)
* After reading model-free results files, model selection
would fail as the heteronucleus and proton data structures did not
exist. (see bug #7891, https://gna.org/bugs/?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, https://gna.org/bugs/?8182)
* The model-free 'S2 difference stored in a new run' test of
the test suite now passes. (see bug #8183, https://gna.org/bugs/?8183)
* The 'source_dist' Scons target now works on MS Windows. (see
bug #7678, https://gna.org/bugs/?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, https://gna.org/bugs/?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, https://gna.org/bugs/?8248)
relax version 1.2.10.