relax SVN archive

Merged revisions 22078 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22078 | bugman | 2014-01-30 18:02:35 +0100 (Thu, 30 Jan 2014) | 9 lines

Fix for bug #21561, the structure.create_diff_tensor_pdb user function failure with no simulations.

Bug #21561 (https://gna.org/bugs/?21561) was reported by Martin Ballaschk
(https://gna.org/users/mab).

The problem was that the simulation axes of the tensor PDB file were not being initialised correctly
when no Monte Carlo simulations had been run.
........

Fix for bug #21561, the structure.create_diff_tensor_pdb user function failure with no simulations.

Bug #21561 (https://gna.org/bugs/?21561) was reported by Martin Ballaschk
(https://gna.org/users/mab).

The problem was that the simulation axes of the tensor PDB file were not being initialised correctly
when no Monte Carlo simulations had been run.

Merged revisions 22075 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22075 | bugman | 2014-01-30 17:32:34 +0100 (Thu, 30 Jan 2014) | 9 lines

Created the Diffusion_tensor.test_bug_21561_tensor_pdb_failure system test.

This is to catch bug #21561 (https://gna.org/bugs/?21561), as reported by Martin Ballaschk
(https://gna.org/users/mab).

This catches the failure of the structure.create_diff_tensor_pdb user function for non-spherical
diffusion tensors when no Monte Carlo simulations are present.
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Merged revisions 22074 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r22074 | bugman | 2014-01-30 17:23:38 +0100 (Thu, 30 Jan 2014) | 5 lines

Fix for the diffusion_tensor.init user function reference in the intro chapter of the manual.

This was using a very old and now non-functional syntax.
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Created the Diffusion_tensor.test_bug_21561_tensor_pdb_failure system test.

This is to catch bug #21561 (https://gna.org/bugs/?21561), as reported by Martin Ballaschk
(https://gna.org/users/mab).

This catches the failure of the structure.create_diff_tensor_pdb user function for non-spherical
diffusion tensors when no Monte Carlo simulations are present.

Fix for the diffusion_tensor.init user function reference in the intro chapter of the manual.

This was using a very old and now non-functional syntax.

Added the double rotor frame order model to the frame_order.select_model user function.

Large refactorisation of the frame order package.

The private methods of the frame order package specific_analyses.frame_order have now all been
shifted into modules. This is to simplify the package by not having huge quantities of code in the
__init__ module. Now the code resides in the api, checks, data, optimisation, parameters, and
user_functions modules.

Created subsets of the CaM double rotor frame order test PCS data.

This consists of data for only 5 spins, and matches those of the other CaM frame order test data.

The CaM double rotor frame order test RDC data now has single quotes around the spin IDs.

This allows the data to be loaded in the Frame_order.test_cam_double_rotor system test.