Menu

SVN archive Commit Log


Commit Date  
[r8906] by bugman

Added a catch for spins with no relaxation data in bmrb_write().

2009-03-05 10:48:09 Tree
[r8905] by bugman

The data pipe is no longer needed.

2009-03-05 10:34:04 Tree
[r8904] by bugman

Shifted the relaxation data saveframe generation code into generic_fns.relax_data.bmrb_write().

2009-03-05 09:00:43 Tree
[r8903] by bugman

Merged revisions 8900-8902 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

........
r8900 | bugman | 2009-03-04 15:33:51 +0100 (Wed, 04 Mar 2009) | 6 lines

Changed the way the Q-factor is calculated.

The Q-factor is now calculated as Clore's R-factor divided by N. This now matches the Pales default
mode.
........
r8901 | bugman | 2009-03-04 15:37:49 +0100 (Wed, 04 Mar 2009) | 3 lines

Both Q-factors are now being calculated.
........
r8902 | bugman | 2009-03-04 17:17:28 +0100 (Wed, 04 Mar 2009) | 3 lines

Changed the Q-factors tested in the system tests.
........

2009-03-05 08:53:37 Tree
[r8902] by bugman

Changed the Q-factors tested in the system tests.

2009-03-04 16:17:28 Tree
[r8901] by bugman

Both Q-factors are now being calculated.

2009-03-04 14:37:49 Tree
[r8900] by bugman

Changed the way the Q-factor is calculated.

The Q-factor is now calculated as Clore's R-factor divided by N. This now matches the Pales default
mode.

2009-03-04 14:33:51 Tree
[r8899] by bugman

Merged revisions 8893-8898 via svnmerge from
svn+ssh://bugman@.../svn/relax/1.3

........
r8893 | bugman | 2009-02-27 18:58:24 +0100 (Fri, 27 Feb 2009) | 3 lines

The diagonalised alignment tensor is now being created (and is being done correctly).
........
r8894 | bugman | 2009-03-02 17:26:48 +0100 (Mon, 02 Mar 2009) | 5 lines

Fix for the calc_tensor_diag() function.

The algorithm for finding Ayy was broken.
........
r8895 | bugman | 2009-03-02 17:34:06 +0100 (Mon, 02 Mar 2009) | 5 lines

Fix for the test_name_argfail_mol_id() unit test.

The mol_id can be None, i.e. for naming unnamed molecules.
........
r8896 | bugman | 2009-03-02 17:35:33 +0100 (Mon, 02 Mar 2009) | 3 lines

Fixed the check for None in molecule.name().
........
r8897 | bugman | 2009-03-02 17:42:04 +0100 (Mon, 02 Mar 2009) | 5 lines

Allowed the spin_num arg of spin.create() to be None.

This is useful for polymers where the name is important rather than number.
........
r8898 | bugman | 2009-03-04 10:32:28 +0100 (Wed, 04 Mar 2009) | 3 lines

Fix for the test_create_argfail_spin_num() unit test.
........

2009-03-04 10:39:09 Tree
[r8898] by bugman

Fix for the test_create_argfail_spin_num() unit test.

2009-03-04 09:32:28 Tree
[r8897] by bugman

Allowed the spin_num arg of spin.create() to be None.

This is useful for polymers where the name is important rather than number.

2009-03-02 16:42:04 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.