relax SVN archive

Added calls to rdc.set_errors and pcs.set_errors in the missing data N-state model system test script.

These user functions currently do not exist, but are needed as the data files contain no errors.

Modified the missing data system test script to include Monte Carlo simulations.

This is to cover untested code paths.

Fix for the missing PCS data in the N-state model Monte Carlo simulations.

This was caught by the N_state_model.test_mc_sim_failure system test.

Modified the N_state_model.test_mc_sim_failure system test to include missing PCS data.

This is to catch another bug.

Fix for the bug caught by the N_state_model.test_mc_sim_failure system test.

If no RDC error is present, then the returned error from the N-state model analysis specific method
return_error() is None.

Created the N_state_model.test_mc_sim_failure system test to demonstrate a bug in the N-state model.

This appears to be a problem with Monte Carlo simulations when data is missing.

The N-state model grid search optimises each tensor separately when only tensors are optimised.

This massively collapses the grid search size from inc**(5*N) to N*inc**5, where inc are the number
of increments per dimension and N is the number of alignments, making a grid search possible.

Fix for the pcs.structural_noise user function for the changes in the frame_order_testing branch.

Merged revisions 18200-18206 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18200 | bugman | 2013-01-14 17:54:34 +0100 (Mon, 14 Jan 2013) | 5 lines

Added checks for the RDC data in the State.test_align_tensor_with_mc_sims system test.

This is to be sure that the data is properly converted from the old design.
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r18201 | bugman | 2013-01-14 17:56:26 +0100 (Mon, 14 Jan 2013) | 6 lines

RDC data fix for the _back_compat_hook() method for converting old relax state and results files.

The RDC data was not being shifted into the corresponding interatomic data container and remained in
the spin containers.
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r18202 | bugman | 2013-01-15 12:46:17 +0100 (Tue, 15 Jan 2013) | 8 lines

Added the 'empty' flag to the sequence.copy user function to allow all the spin contents to be copied.

The user function was only copying the basic empty molecule, residue and spin containers, in contrast
to the interatomic.copy user function which copies all of the container contents as well. This new
flag is for backwards compatibility - it allows old scripts to operate as before while enabling the
new functionality.
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r18203 | bugman | 2013-01-15 17:04:00 +0100 (Tue, 15 Jan 2013) | 5 lines

Removed the check for the 3D structural data in the paramag.centre user function.

This check is not needed.
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r18204 | bugman | 2013-01-15 20:22:31 +0100 (Tue, 15 Jan 2013) | 6 lines

Implemented the pcs.structural_noise user function.

This is used to determine the PCS error due to structural noise via simulation, and adds the error
via variance addition to the experimental PCS error.
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r18205 | bugman | 2013-01-15 20:54:57 +0100 (Tue, 15 Jan 2013) | 3 lines

Created the Pcs.test_structural_noise system test for the new pcs.structural_noise user function.
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r18206 | bugman | 2013-01-15 21:05:29 +0100 (Tue, 15 Jan 2013) | 3 lines

Fix for the pcs.structural_noise user function - old structural errors were not correctly removed.
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Fix for the pcs.structural_noise user function - old structural errors were not correctly removed.