Commit | Date | |
---|---|---|
[r21416]
by
bugman
Added the return_id argument to the pipe_control.mol_res_spin.pseudoatom_loop() function. This will then yield both the spin container and spin ID string. This mimics the spin_loop() |
2013-11-13 10:12:12 | Tree |
[r21415]
by
bugman
Modifications for the pyrotartaric anhydride system test script. The grid search now is much quicker, and the RDC correlation plots are now sent to DEVNULL. |
2013-11-13 10:09:09 | Tree |
[r21414]
by
bugman
Added all of the pyrotartaric anhydride RDC generation scripts and files. This is simply for reference and reproducibility. |
2013-11-13 10:06:59 | Tree |
[r21413]
by
bugman
Created two new system tests based on the new pyrotarctic anhydride long range (1J, 2J & 3J) RDC data. The first (N_state_model.test_pyrotartaric_anhydride_rdcs) optimises an alignment tensor using long |
2013-11-13 09:47:37 | Tree |
[r21412]
by
bugman
Renamed the propylene carbonate files to the correct name of pyrotartaric anhydride. |
2013-11-13 09:04:28 | Tree |
[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 |