Commit | Date | |
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[r11283]
by
bugman
Preparation for the optimisation of the paramagnetic centre in the N-state model. The calculation of PCS unit vectors and distances has been shifted into the new |
2010-07-02 15:39:21 | Tree |
[r11282]
by
bugman
Bug fix for the RDC back_calc() function - the align_id arg was being ignored. The RDCs were being calculated for all tensors, and then assigned to the align_id key. The results |
2010-07-02 11:31:52 | Tree |
[r11281]
by
bugman
Fix for the RDC back_calc() function for when N=1 in the N-state model. The bond vector structure was not correct. |
2010-07-02 11:24:55 | Tree |
2010-07-02 10:07:05 | Tree | |
[r11279]
by
bugman
Activated the paramag centre finding system test. This currently fails as the code to do this does not exist. |
2010-07-02 09:50:32 | Tree |
2010-07-02 08:59:20 | Tree | |
2010-07-02 08:55:42 | Tree | |
2010-07-02 08:54:49 | Tree | |
2010-07-02 08:53:18 | Tree | |
[r11274]
by
bugman
Renamed the pcs.centre() user function to paramag.centre() to abstract for the PRE. The paramagnetic centre is shared between different NMR interactions, so this function has been |
2010-07-02 08:47:57 | Tree |