relax SVN archive

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.

Created the Pcs.test_structural_noise system test for the new pcs.structural_noise user function.

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.

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

This check is not needed.

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.

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.

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.