Commit | Date | |
---|---|---|
[r21411]
by
bugman
Added a PDB file and RDC values (and absolute J+D and J) for propylene carbonate. This will be used for testing of pseudo-atoms in the N-state model analysis. |
2013-11-13 08:57:41 | Tree |
[r21410]
by
bugman
Created the pipe_control.mol_res_spin.pseudoatom_loop() function. This is used to loop over the spin containers corresponding to a given pseudo-atom. |
2013-11-12 18:54:20 | Tree |
[r21409]
by
bugman
Created the pipe_control.mol_res_spin.is_pseudoatom() function to simplify pseudo-atom handling. |
2013-11-12 18:45:04 | Tree |
[r21408]
by
bugman
Shifted the RDC and PCS assembly methods from the main class to the data module for the N-state analysis. |
2013-11-12 18:35:23 | Tree |
[r21407]
by
bugman
The rdc.read user function will now skip all lines of the RDC file starting with '#'. To include molecule identifiers at the start of the line will now require quotation marks. |
2013-11-12 15:47:16 | Tree |
[r21406]
by
bugman
Updated some ShereKhan language details in the dispersion software comparison table of the manual. |
2013-11-08 10:35:34 | Tree |
2013-11-08 10:09:31 | Tree | |
[r21404]
by
bugman
The Arrhenius analysis is also performed by cpmg_fit. This is for the dispersion software comparison table in the manual. |
2013-11-08 08:35:57 | Tree |
[r21403]
by
bugman
Updated the dispersion software comparison table for the optimisation in GUARDD. I have added the 'MATLAB interior-point black magic' algorithm as MATLAB is not kind enough to |
2013-11-08 08:32:02 | Tree |
2013-11-07 19:00:57 | Tree |