relax SVN archive

The relaxation data from diffusion tensor script now calculates the data at multiple field strengths.

The new data has also been added to the repository.

Added relaxation data for a diffusion tensor with no internal motion.

A script has been added to generate a uniform distribution of vectors (output to PDB) and the
corresponding relaxation data for a simple ellipsoidal diffusion tensor. All vectors are rigidly
attached to the molecule.

Final bug fix for the ellipsoid() function for the (Dxx, Dyy, Dzz, Dxy, Dxz, Dyz) parameter set.

The 2304 unique Euler angle values for a rank-2 tensor with no skew (12 axis orders, 2 frames of
ref., 2 directions (forwards + reverse), 4 rotational symmetries (pi rotations about each
eigenvector), 2 handednesses (left + right), and 6 eigenvalue orders) are now all properly handled.
The resultant Euler angle values are a single set of the 2304, matching that already used in relax
(zyz, rotated axis system, reverse direction, rotational symmetry collapse to 0 <= alpha, beta,
gamma <= pi, right handedness, and Dx <= Dy <= Dz).

Added the noe module to the auto_analyses.__all__ list.

Added 4 system tests for the setting ellipsoidal diffusion tensor (the 4 different param sets).

Bug fix for the local_tm_models status value.

This was identified by Daniel Pérez <daniel dott perez att mol dott biol dott ethz dott ch> in the
post at https://mail.gna.org/public/relax-users/2010-03/msg00004.html (Message-id:
<3C30C4A9-75D1-4986-9CE5-0ECA364B723B@...>).

Creation of the NOE auto-analysis module.

This is a modified copy of the sample script created by Michael Bieri.

The key references are:
Start: https://mail.gna.org/public/relax-devel/2010-03/msg00051.html,
The file: https://mail.gna.org/public/relax-devel/2010-03/msg00052.html,
Details: https://mail.gna.org/public/relax-devel/2010-03/msg00054.html.

Another bug fix for the ellipsoid() function for the (Dxx, Dyy, Dzz, Dxy, Dxz, Dyz) parameter set.

The Euler angles which were in radians were being converted from deg to rad!!!

Fix for the ellipsoid() function for the new param_types == 3 (Dxx, Dyy, Dzz, Dxy, Dxz, Dyz) data.

The ordering Dx <= Dy <= Dz was not being used so the rhombicity was incorrectly calculated.

Reverted r9348 as this breaks on Mac OS X newline characters!!!! Retarded python 3.0!

The command used was:
[edau@... relax-1.3]$ svn merge -r9348:9347 .
--- Reverse-merging r9348 into '.':
U prompt/interpreter.py

.....
r9348 | bugman | 2009-08-21 10:50:08 +0200 (Fri, 21 Aug 2009) | 18 lines
Changed paths:
M /1.3/prompt/interpreter.py

The execfile statement has been replaced with a call to the exec(compile()) function.

This was done with the python 2.x to 3.x script with the commands:
2to3 -w -f exec relax .

The change is in preparation for Python 3.0, and relax still works with Python versions 2.4, 2.5,
and 2.6. The syntax has changed from:

execfile(script_file, local)

to:

exec(compile(open(script_file).read(), script_file, 'exec'), local)

Hmmm, not much of a language simplification!
.....