Author: bugman
Date: Tue May 2 07:44:11 2006
New Revision: 2489
URL: http://svn.gna.org/viewcvs/relax?rev=2489&view=rev
Log:
relax version 1.2.4.
This is a long overdue release which includes many new features, changes, and
bugfixes. Molmol
macros which plot parameter values onto the structure using arbitrary colour
gradients through the
X11 colours, Molmol colours, or RGB vectors can now be created by the
program. A test suite has
been added to aid in debugging and checking that new code does not break the
functionality of the
program. The relax manual has been significantly updated. Hyperlinks are
now present. The chapter
'Open source infrastructure' has been added and the development chapter has
been rewritten. Hybrid
runs are now supported. Half the protein can be analysed in one run, the
other half in another,
and then the two combined into one hybrid run.
The full list of changes is:
Features:
* Added elimination of Monte Carlo simulations to the sample scripts.
* Creation of the relax test suite 'relax --test-suite'.
* Creation of the committers file.
* The hyperref LaTeX package is now used in the relax manual.
* Addition of a chapter called 'Open source infrastructure'.
* Rewrite of the 'Development of relax' chapter.
* Addition of the user function 'run.hybridise()'. (task #3122)
* The user function 'relax_data.read()' no longer deselects residues
when no data is
encountered. (bug #5501)
* Residues are deselected by the user functions 'grid_search()',
'calc()', and 'minimise()'
if k > n or if there is less than 3 data sets. (bug #5501)
* Mapping parameter values onto the structure through Molmol macros.
(task #3146)
* Added support for arbitrary colour gradients in the Molmol macros.
(task #3146)
* Addition of a file for colour operations. All X11 colours and all
Molmol colours can be
selected by name. (task #3146)
Changes:
* The 'full_analysis.py' sample script now only searches over 6^6
rather than 11^6 grid
points for the ellipsoid diffusion tensor to speed up the analysis.
* Updated the manual to replace the references to 'make' with
'sconstruct'.
* Extension of the installation chapter.
* Changed the square and round brackets to curly brackets and
replaced ':' with '=' in the
user function docstrings.
* All the model-free Molmol functions have been moved into their own
class Molmol.
* The null device can now be opened instead of a file for writing by
passing 'devnull' as
the name.
* Updated the release checklist so that the directory 'relax-x.x.x'
is included in the
distributions rather than just 'relax'.
* Removed the bugs file 'docs/BUGS'.
Bugfixes:
* Small bugs in the sconstruct script have been removed.
* The value reading function can now handle rows which contain no
data.
* The ellipsoid diffusion tensor was being incorrectly initialised in
the 'full_analysis.py'
script.
* Another Numeric version issue. The model m0 with no parameters
which used to be handled
okay by the grid search and minimisation code was failing due to
changes in Numeric.
* In certain situations, the angle folding function which is called
after model-free
minimisation used the wrong run name.
* Fixed the -fPIC option segfault problem on some Linux systems. (bug
#5473)
* Changed the tm grid search which was between 6-12 ns to be between
1-12ns.
* Fixed some grammer in the intro chapter of the manual.
* Fixed a bug in the model-free sample script in the spheroid
diffusion tensor function.
* Removed the spaces in front of the \index{} commands from the
manual LaTeX source files.
* The diffusion parameters 'Diso', 'Dper', 'Dpar', 'Dratio', 'Dx',
'Dy', and 'Dz' are
generated on the fly. (bug #5559)
* Fixed the spacing after 'Gna!' in the manual.
* The 'grace.write()' user function now plots the associated errors.
(bug #5659)
* Fix to the parameter errors not being scaled in the value.read()
user function.
(bug #5670)
* Parameter errors were not always included in the results file. (bug
#5660)
* Removed the memory leak in the relaxation curve-fitting C modules.
(bug #5602)
* The user function 'value.set()' no longer raises RelaxError in
spectral density mapping
runs. (bug #5698)
* Fix to the broken Molmol pipe. (bug #5752)
* Fix of the failure of molmol.view() when the PDB is missing. (bug
#5753)
* Fix to the failure of relax_data.read() when relaxation data is
missing. (bug #5805)
Added:
tags/1.2.4/
- copied from r2488, 1.2/
r2489 - /tags/1.2.4/