relax SVN archive

Added new checks in the N_state_model.test_metal_pos_opt system test.

These are for structures which should not be in the deselected spins and interatomic containers

Big data store clean up fix for the N-state model.

The N-state model specific base_data_loop() method now skips deselected interatomic data containers
and spins. This prevents a lot of junk data being created in the data pipe, for example back
calculated and Monte Carlo simulation RDC and PCS data.

Merged revisions 18297-18299 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18297 | bugman | 2013-01-24 12:04:27 +0100 (Thu, 24 Jan 2013) | 3 lines

The N_state_model.test_align_fit system test now checks the simulation PCS values.
........
r18298 | bugman | 2013-01-24 12:42:17 +0100 (Thu, 24 Jan 2013) | 5 lines

Fix for the metal_pos_opt.py N-state model system test script.

The moving interatomic data containers are now also deselected.
........
r18299 | bugman | 2013-01-24 12:42:41 +0100 (Thu, 24 Jan 2013) | 3 lines

Added extensive data checks to the N_state_model.test_metal_pos_opt system test script.
........

Added extensive data checks to the N_state_model.test_metal_pos_opt system test script.

Fix for the metal_pos_opt.py N-state model system test script.

The moving interatomic data containers are now also deselected.

The N_state_model.test_align_fit system test now checks the simulation PCS values.

Merged revisions 18289-18295 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18289 | bugman | 2013-01-24 10:02:33 +0100 (Thu, 24 Jan 2013) | 5 lines

Added Monte Carlo simulations to the align_fit.py N-state model system test script.

This is to increase the very low coverage of Monte Carlo simulation testing for the N-state model.
........
r18290 | bugman | 2013-01-24 10:56:29 +0100 (Thu, 24 Jan 2013) | 6 lines

Modified the metal_pos_opt.py N-state model system test script to test the bootstrapping code path.

This converts the Monte Carlo simulations into bootstrapping to make sure this method also
functions correctly.
........
r18291 | bugman | 2013-01-24 10:57:51 +0100 (Thu, 24 Jan 2013) | 5 lines

Implemented the N-state model specific return_data() method.

This is needed for bootstrapping.
........
r18292 | bugman | 2013-01-24 11:05:38 +0100 (Thu, 24 Jan 2013) | 3 lines

Fixes for the N-state model return_data() method.
........
r18293 | bugman | 2013-01-24 11:22:02 +0100 (Thu, 24 Jan 2013) | 5 lines

Modified the RelaxNoRDCError and RelaxNoPCSError to accept no alignment ID.

This is then used to indicate the complete absence of data.
........
r18294 | bugman | 2013-01-24 11:23:12 +0100 (Thu, 24 Jan 2013) | 5 lines

Modified the initial testing of the rdc.set_errors and pcs.set_errors user functions.

This is to better indicate to the user what the problem is and why the user function cannot operate.
........
r18295 | bugman | 2013-01-24 11:25:17 +0100 (Thu, 24 Jan 2013) | 7 lines

Fixes for the align_fit.py N-state model system test script.

The recently introduced Monte Carlo simulations and associated RDC and PCS error setting was failing
when RDC or PCS data was missing. The script now checks the mode of operation and only sets errors
if the corresponding data is present.
........

Fixes for the align_fit.py N-state model system test script.

The recently introduced Monte Carlo simulations and associated RDC and PCS error setting was failing
when RDC or PCS data was missing. The script now checks the mode of operation and only sets errors
if the corresponding data is present.

Modified the initial testing of the rdc.set_errors and pcs.set_errors user functions.

This is to better indicate to the user what the problem is and why the user function cannot operate.

Modified the RelaxNoRDCError and RelaxNoPCSError to accept no alignment ID.

This is then used to indicate the complete absence of data.