r25204 - /trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/ -- August 22, 2014 - 11:55

Author: bugman
Date: Fri Aug 22 11:55:21 2014
New Revision: 25204

URL: http://svn.gna.org/viewcvs/relax?rev=25204&view=rev
Log:
Added an optimisation script for the 
test_suite/shared_data/diffusion_tensor/ellipsoid relaxation data.

This is to help catch bug #22502 (https://gna.org/bugs/?22502), the geometric 
prolate diffusion
representation does not align with axis in PDB, as reported by Martin 
Ballaschk
(https://gna.org/users/mab).

The PDB files of the optimised tensor demonstrate exactly the same problem as 
seen in the files
attached to the bug report.  The oblate and spherical diffusion tensor 
representations match that of
the ellipsoid.  But the prolate axis and tensor orientation are both 
different from the ellipsoid
as well as themselves.


Added:
    trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/ellipsoid.pdb
    trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/oblate.pdb
    trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/prolate.pdb
    trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/sphere.pdb
    trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.log
    trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.py
      - copied, changed from r25200, 
trunk/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py

[This mail would be too long, it was shortened to contain the URLs only.]

Added: trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/ellipsoid.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/ellipsoid.pdb?rev=25204&view=auto

Added: trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/oblate.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/oblate.pdb?rev=25204&view=auto

Added: trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/prolate.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/prolate.pdb?rev=25204&view=auto

Added: trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/sphere.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/sphere.pdb?rev=25204&view=auto

Added: trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.log
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.log?rev=25204&view=auto

Copied: trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.py 
(from r25200, trunk/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py)
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.py?p2=trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.py&p1=trunk/test_suite/system_tests/scripts/diff_tensor/tensor_opt.py&r1=25200&r2=25204&rev=25204&view=diff