relax SVN archive

Merged revisions 17987 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r17987 | bugman | 2012-11-16 10:47:35 +0100 (Fri, 16 Nov 2012) | 5 lines

Fix for model elimination in the modsel.py model-free sample script.

The eliminate user function should be applied to each data pipe separately.
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Fix for model elimination in the modsel.py model-free sample script.

The eliminate user function should be applied to each data pipe separately.

Implemented model elimination for the frame order theory.

The specific analysis eliminate() method is derived from the now deleted model_failure() method of
the frame order auto-analysis protocol.

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

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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.
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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.
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r17981 | bugman | 2012-11-15 09:27:09 +0100 (Thu, 15 Nov 2012) | 3 lines

Removed some debugging printouts.
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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.
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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.