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 _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-commits mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-commits
