Commit | Date | |
---|---|---|
[r21447]
by
bugman
Updated some of the RDC data files used in the frame order system tests. The spin IDs are now in quotation marks as the molecule name is included. This is to prevent the |
2013-11-14 13:06:05 | Tree |
[r21446]
by
bugman
Updated a number of RDC test suite data files to have quotation marks around the spin IDs. This is to allow the molecule identifier to be present while not being mistaken for a comment line. |
2013-11-14 12:44:17 | Tree |
[r21445]
by
bugman
The rdc.read and j_coupling.read user functions now ignore all lines starting with the # character. This is to remove all comment lines silently. Therefore if spin IDs are used which contain the |
2013-11-14 12:43:21 | Tree |
[r21444]
by
bugman
Added quotation marks around a number of spin IDs with molecule names in some RDC data files. This is for the N-state model population model data used in the test suite. |
2013-11-14 12:34:07 | Tree |
2013-11-14 12:27:48 | Tree | |
2013-11-14 12:12:24 | Tree | |
[r21441]
by
bugman
Created the pipe_control.rdc.setup_pseudoatom_rdcs() function. This is used to make sure that the pseudo-atom interatomic systems (the containers from heternucleus |
2013-11-14 10:56:30 | Tree |
[r21440]
by
bugman
Clean ups and improvements for the pipe_control.rdc.check_rdcs() function. Pseudo-atoms are now handled much better and correctly in all cases. And many RelaxErrors have been |
2013-11-14 10:54:27 | Tree |
[r21439]
by
bugman
Added some RDC data checks to the N_state_model.test_pyrotartaric_anhydride_rdcs system test. This is to demonstrate a problem with the data assembly function pipe_control.rdc.return_rdc_data(). |
2013-11-14 10:34:18 | Tree |
[r21438]
by
bugman
Create two new warnings RelaxNucleusWarning and RelaxSpinTypeWarning to match the equivalent errors. |
2013-11-14 10:23:52 | Tree |