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Commit Date  
[r21448] by bugman

Changes to the setup_pseudoatom_rdcs() function and renamed it to setup_pseudoatom_rdc().

The interatomic loop is now within the function to make sure that all is completed before the
containers are accessed.

2013-11-14 13:38:19 Tree
[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
line being removed as a comment.

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
molecule name, then they should be wrapped in quotation marks.

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
[r21443] by bugman

Removed a debugging printout.

2013-11-14 12:27:48 Tree
[r21442] by bugman

Typo fix in a warning message.

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
to pseudo-atom and heteronucleus to pseudo-atom members) are properly set up. It will deselect the
interatomic containers if incorrectly set up or if they are not part of the main pair.

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
converted to RelaxWarnings followed by a 'return False' statement.

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
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