Commit | Date | |
---|---|---|
[r15058]
by
bugman
The align_id variable can now be added to the data store alignment tensor object. |
2011-12-08 10:35:14 | Tree |
[r15057]
by
bugman
Fix for the align_tensor.init user function for when the align_id arg is given. The incorrect back-end function was being called. |
2011-12-08 10:31:56 | Tree |
[r15056]
by
bugman
The alignment ID is now set for the N-domain tensors in the frame order test data. |
2011-12-08 10:30:45 | Tree |
[r15055]
by
bugman
Fix for the frame order analysis - the parameter vector is now diagonally scaled after optimisation. The scaling was not being performed so that the pivot position was incorrectly stored. |
2011-12-08 09:45:51 | Tree |
[r15054]
by
bugman
Shifted the multiplication by the PCS constant outside of the numerical integration. This multiplication now only happens N times per function call, where N is the number of spins with |
2011-12-08 08:46:24 | Tree |
[r15053]
by
bugman
Shifted the rotation to the average position to outside of the numerical integration. This now occurs once per function call, rather than hundreds of thousands of times. |
2011-12-08 08:42:42 | Tree |
[r15052]
by
bugman
Fix for the storage of back-calculated PCSs from the frame order analysis. The values are now converted back to ppm. |
2011-12-07 18:00:27 | Tree |
[r15051]
by
bugman
The back-calculated RDCs and PCSs are now being stored in the relax data store. This is for the frame order optimisation, calculation, or back calculation functions. |
2011-12-07 17:54:44 | Tree |
[r15050]
by
bugman
Fix for the rotor frame order target function - the atomic vectors are now always calculated. If the pivot was not being optimised, these vectors were not being calculated. |
2011-12-07 17:21:29 | Tree |
2011-12-07 17:19:28 | Tree |