Author: bugman
Date: Fri Aug 22 12:06:46 2014
New Revision: 25205
URL: http://svn.gna.org/viewcvs/relax?rev=25205&view=rev
Log:
Merged revisions 25204 via svnmerge from
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk
........
r25204 | bugman | 2014-08-22 11:55:21 +0200 (Fri, 22 Aug 2014) | 12 lines
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:
branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/ellipsoid/ellipsoid.pdb
- copied unchanged from r25204,
trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/ellipsoid.pdb
branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/ellipsoid/oblate.pdb
- copied unchanged from r25204,
trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/oblate.pdb
branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/ellipsoid/prolate.pdb
- copied unchanged from r25204,
trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/prolate.pdb
branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/ellipsoid/sphere.pdb
- copied unchanged from r25204,
trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/sphere.pdb
branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.log
- copied unchanged from r25204,
trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.log
branches/frame_order_cleanup/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.py
- copied unchanged from r25204,
trunk/test_suite/shared_data/diffusion_tensor/ellipsoid/tensor_opt.py
Modified:
branches/frame_order_cleanup/ (props changed)
Propchange: branches/frame_order_cleanup/
------------------------------------------------------------------------------
--- svnmerge-integrated (original)
+++ svnmerge-integrated Fri Aug 22 12:06:46 2014
@@ -1 +1 @@
-/trunk:1-25202
+/trunk:1-25204
r25205 - in /branches/frame_order_cleanup: ./ test_suite/shared_data/diffusion_tensor/ellipsoid/