Menu

SVN archive Commit Log


Commit Date  
[r17283] by bugman

Converted all of the CaM frame order test data scripts to the interatomic data design.

2012-07-18 10:09:46 Tree
[r17282] by bugman

Fixes for all of the RDC and PCS flags in the frame order target functions.

2012-07-18 09:50:42 Tree
[r17281] by bugman

Converted the frame order target function code to be more like the N-state model.

This matches a number of changes which occurred in the trunk (via branches). The alignment index
has been changed from 'i' to 'align_index' for clarity. The 'rdc_const' and 'pcs_atoms' keyword
arguments have been renamed to 'dip_const' and 'atomic_pos' respectively to match the N-state model.
And proper support for the interatomic data design for the RDCs has been added.

2012-07-18 09:43:02 Tree
[r17280] by bugman

The frame order system tests are now showing the number of integration points as a debug message.

2012-07-18 09:26:27 Tree
[r17279] by bugman

Fix for the frame order _minimise_setup_rdcs() method for handling multiple unit vectors.

2012-07-18 09:03:46 Tree
[r17278] by bugman

Fix for the Frame order _minimise_setup_pcs() method for how atomic positions are now stored.

This will always be a rank-2 array, even with a single position, and the method now handles this.

2012-07-18 08:50:09 Tree
[r17277] by bugman

Modified the base script for the CaM frame order system tests to not average the atomic positions.

This is needed for the multiple vectors used in the RDC calculation.

2012-07-18 08:41:45 Tree
[r17276] by bugman

Updates to the frame order module for the interatomic data design.

This includes import cleanups.

2012-07-17 15:02:23 Tree
[r17275] by bugman

Merged revisions 17274 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r17274 | bugman | 2012-07-17 16:50:29 +0200 (Tue, 17 Jul 2012) | 3 lines

Removed an unused import.
........

2012-07-17 14:53:24 Tree
[r17274] by bugman

Removed an unused import.

2012-07-17 14:50:29 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.