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SVN archive Commit Log


Commit Date  
[r11027] by bugman

Small fix for generate_vector_dist() for when no atoms currently exist in the molecule container.

2010-03-19 09:56:36 Tree
[r11026] by bugman

The diffusion tensor optimisation script now optimises.

2010-03-18 18:52:27 Tree
[r11025] by bugman

Added errors to the diffusion tensor relaxation data.

2010-03-18 18:48:32 Tree
[r11024] by bugman

Added the infrastructure to start to check the diffusion tensor optimisation.

2010-03-18 18:47:02 Tree
[r11023] by bugman

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.

2010-03-18 18:30:01 Tree
[r11022] by bugman

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.

2010-03-18 18:24:45 Tree
[r11021] by bugman

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).

2010-03-18 14:09:00 Tree
[r11020] by bugman

Added the noe module to the auto_analyses.__all__ list.

2010-03-18 09:40:24 Tree
[r11019] by bugman

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

2010-03-17 17:41:46 Tree
[r11018] by bugman

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@...>).

2010-03-17 14:01:49 Tree
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