relax SVN archive

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.

Small docstring fix.

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.

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

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.

Merged revisions 18297-18299 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

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r18297 | bugman | 2013-01-24 12:04:27 +0100 (Thu, 24 Jan 2013) | 3 lines

The N_state_model.test_align_fit system test now checks the simulation PCS values.
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r18298 | bugman | 2013-01-24 12:42:17 +0100 (Thu, 24 Jan 2013) | 5 lines

Fix for the metal_pos_opt.py N-state model system test script.

The moving interatomic data containers are now also deselected.
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r18299 | bugman | 2013-01-24 12:42:41 +0100 (Thu, 24 Jan 2013) | 3 lines

Added extensive data checks to the N_state_model.test_metal_pos_opt system test script.
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Added extensive data checks to the N_state_model.test_metal_pos_opt system test script.