relax SVN archive

Complete redesign of the frame order fully-automated protocol.

The protocol now uses a number of 'tricks' to allow the calculations to complete in a few days
rather than in approximately one million years! These include:

- Sobol' quasi-random points for the numerical integration of the frame order equations for the PCS.

- Use of the parameters of simpler nested models as initial parameter estimates in the grid search
of the more advanced models to cut the number of dimensions down from 9 for the pseudo-ellipse to a
maximum of 3 for all the models. For example the average domain position from the rigid model is
used as the starting point for all other models as this position is very close to the real average.

- Very low precision via a small number of Sobol' points for the initial grid search. This is good
enough however to reach the grid search minimum.

- A zooming minimisation strategy whereby minimisation is repeated using higher and higher
precision, i.e. the number of Sobol' integration points increasing from 100, to 1000, to 200000.

- Initial solutions found using a PCS data subset. Two sets of PCS data files are created. The
first contains all PCS data. The second contains a selection of ~5 reliable PCS values spread
across the whole domain. The PCS subset is used for the initial grid search and for an initial
minimisation to massively speed up convergence to the minimum.

Small fixes for the multi_processor_test.py psuedo-elliptic frame order model script.

Merged revisions 17979-17982 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r17979 | bugman | 2012-11-14 19:07:06 +0100 (Wed, 14 Nov 2012) | 5 lines

Modified the RDC and PCS data copying system test script to check overwriting.

The rdc.copy and pcs.copy user function should support the overwriting of existent values.
........
r17980 | bugman | 2012-11-15 09:17:20 +0100 (Thu, 15 Nov 2012) | 3 lines

The rdc.copy and pcs.copy user functions now support overwriting pre-existing data.
........
r17981 | bugman | 2012-11-15 09:27:09 +0100 (Thu, 15 Nov 2012) | 3 lines

Removed some debugging printouts.
........
r17982 | bugman | 2012-11-15 09:27:40 +0100 (Thu, 15 Nov 2012) | 3 lines

The N_state_model.test_data_copying system test now checks the spin RDC and PCS data.
........

The N_state_model.test_data_copying system test now checks the spin RDC and PCS data.

Removed some debugging printouts.

The rdc.copy and pcs.copy user functions now support overwriting pre-existing data.

Modified the RDC and PCS data copying system test script to check overwriting.

The rdc.copy and pcs.copy user function should support the overwriting of existent values.

Fixes for the rdc.copy and pcs.copy frontends for the frame order testing branch.

The align_tensor.get_ids() function has been renamed to align_tensor.get_align_ids().

Merged revisions 17970-17976 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r17970 | bugman | 2012-11-14 17:21:07 +0100 (Wed, 14 Nov 2012) | 5 lines

Created the N_state_model.test_data_copying system test for the rdc.copy and pcs.copy user functions.

These user functions do not exist yet, but this test will be used to implement them.
........
r17971 | bugman | 2012-11-14 17:23:10 +0100 (Wed, 14 Nov 2012) | 5 lines

Reactivated the rdc.copy and pcs.copy user function front-ends.

The backends are missing, so relax is currently broken.
........
r17972 | bugman | 2012-11-14 17:34:23 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxNoAlignError error class for use by rdc.copy and pcs.copy.
........
r17973 | bugman | 2012-11-14 17:35:00 +0100 (Wed, 14 Nov 2012) | 3 lines

Fix for the RDC and PCS data copying system test script - the sequence is now also copied.
........
r17974 | bugman | 2012-11-14 18:04:50 +0100 (Wed, 14 Nov 2012) | 3 lines

Created the RelaxAlignError error class for use by the rdc.copy and pcs.copy user functions.
........
r17975 | bugman | 2012-11-14 18:05:52 +0100 (Wed, 14 Nov 2012) | 6 lines

Implemented the rdc.copy and pcs.copy user function backends.

This code is copied from the relax_data.copy user function and has been tailored to the different
data types.
........
r17976 | bugman | 2012-11-14 18:20:07 +0100 (Wed, 14 Nov 2012) | 3 lines

Fixes for the rdc.copy and pcs.copy backends.
........

Fixes for the rdc.copy and pcs.copy backends.