Commit | Date | |
---|---|---|
[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 |
2012-07-17 14:53:24 | Tree | |
2012-07-17 14:50:29 | Tree | |
2012-07-17 14:49:30 | Tree | |
2012-07-17 14:46:28 | Tree | |
[r17271]
by
bugman
Fixes for the branch specific _store_bc_data() frame order method for the interatomic data design. |
2012-07-17 13:50:35 | Tree |
[r17270]
by
bugman
The CaM frame order system test base script now loads the molecule name from the PCS files. This is needed to match the spin IDs of the loaded spins. |
2012-07-17 09:45:49 | Tree |