Menu

SVN archive Commit Log


Commit Date  
[r7677] by bugman

Important bug fix!!

The theta angle of the spheroidal diffusion tensor was being improperly wrapped between 0 and pi.
This was causing the glide reflection symmetry to be broken, hence the tensor was incorrect. The
result would be longer optimisation times for the spheroid tensors and more iterations than
necessary in the full_analysis.py script.

2008-10-12 17:59:03 Tree
[r7676] by bugman

The spheroidal diffusion tensor from the mfout file is now read and loaded into the relax data store.

2008-10-12 17:48:55 Tree
[r7675] by bugman

Fix for the spin names in the test_palmer_omp() system test checks.

2008-10-12 17:38:10 Tree
[r7674] by bugman

Updated the checks of the test_palmer_omp() system test to be specific to that test.

2008-10-12 17:35:56 Tree
[r7673] by bugman

The Modelfree4 system test using the OMP data now uses the truncated and more standard PDB file.

2008-10-12 17:28:06 Tree
[r7672] by bugman

Created a truncated OMP PDB file with only NH vectors of the first 15 residues.

The molmol residue name syntax has also been fixed to allow Modelfree4 to be happy.

2008-10-12 17:26:35 Tree
[r7671] by bugman

Fix for the test_palmer_omp() system test.

The PDB file has no models in it!

2008-10-12 17:22:42 Tree
[r7670] by bugman

Bug fix for the create() method. Deselected spins should be skipped.

2008-10-12 17:03:26 Tree
[r7669] by bugman

Created a system test for Modelfree4 with the OMP data.

This runs the palmer_omp.py system test script.

2008-10-12 17:00:13 Tree
[r7668] by bugman

Removed the reading of the PDB file and setting of a spheroid tensor.

This will be tested in a second system test.

2008-10-12 16:58:28 Tree
Older >
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.