relax SVN archive

Merged the relax version 2.2.0 CHANGES file back to trunk.

The command used was:
svn merge -r18312:18313 svn+ssh://bugman@.../svn/relax/tags/2.2.0 .

Updated the CHANGES file for relax version 2.2.0.

Trailing whitespace removal in the CHANGES document.

Changed the minor version number as this is a major feature release.

relax version 2.1.3.

This is a major bugfix release which marks the completion of the N-state model analysis code. The
N-state model allows single static structures or ensembles of static structures to be analysed and
compared using residual dipolar couplings (RDCs), pseudo-contact shifts (PCSs), distance restraints
via NOEs. In addition to alignment tensors, the populations or probabilities of each state can be
optimised as well as the position of the paramagnetic centre when PCSs are used.

The N_state_model.test_populations system test has been made less stringent to allow MS Windows to pass.

Merged revisions 18301-18307 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18301 | bugman | 2013-01-24 13:00:31 +0100 (Thu, 24 Jan 2013) | 7 lines

Big data store clean up fix for the N-state model.

The N-state model specific base_data_loop() method now skips deselected interatomic data containers
and spins. This prevents a lot of junk data being created in the data pipe, for example back
calculated and Monte Carlo simulation RDC and PCS data.
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r18302 | bugman | 2013-01-24 14:16:51 +0100 (Thu, 24 Jan 2013) | 5 lines

Added new checks in the N_state_model.test_metal_pos_opt system test.

These are for structures which should not be in the deselected spins and interatomic containers
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r18303 | bugman | 2013-01-24 14:21:42 +0100 (Thu, 24 Jan 2013) | 5 lines

The N-state model _check_rdcs() method now skips deselected interatomic data containers.

A FIXME comment has also been added to highlight a possible future problem.
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r18304 | bugman | 2013-01-24 14:43:43 +0100 (Thu, 24 Jan 2013) | 3 lines

Small docstring fix.
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r18305 | bugman | 2013-01-24 14:45:07 +0100 (Thu, 24 Jan 2013) | 6 lines

Added some consistency to the specific analysis API base class.

The return_data() method argument has been changed from 'spin' to 'data_id', as the data from the
base_data_loop() methods are often not spin containers.
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r18306 | bugman | 2013-01-24 14:49:52 +0100 (Thu, 24 Jan 2013) | 5 lines

Fixes for the relaxation curve-fitting specific return_data() method.

Strangely, it appears as if this method is never used.
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r18307 | bugman | 2013-01-24 16:05:54 +0100 (Thu, 24 Jan 2013) | 5 lines

Made the chi2 value check less stringent in the N_state_model.test_metal_pos_opt system test.

For some bizarre reason, the calc() call in the GUI is less precise.
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Made the chi2 value check less stringent in the N_state_model.test_metal_pos_opt system test.

For some bizarre reason, the calc() call in the GUI is less precise.

Fixes for the relaxation curve-fitting specific return_data() method.

Strangely, it appears as if this method is never used.

Added some consistency to the specific analysis API base class.

The return_data() method argument has been changed from 'spin' to 'data_id', as the data from the
base_data_loop() methods are often not spin containers.