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Commit Date  
[r18736] by bugman

Bug fix for the maintenance of the spin ID lookup table metadata.

This is important for small molecules. Non-unique IDs were being placed into the lookup table,
resulting in incorrect spin containers being sometimes used. Now the molecule container has the
_res_name_count and _res_num_count metadata and the residue container the _spin_name_count and
_spin_num_count structures. These are updated via metadata_update() and are used by the
spin_id_variants() function to create a list of purely unique spin IDs.

2013-03-10 14:40:50 Tree
[r18735] by bugman

Created the generic_fns.mol_res_spin.return_molecule_by_name() function.

This will be used in the future as it is much faster than generic_fns.mol_res_spin.return_molecule()
if the molecule name is already known.

2013-03-10 13:50:01 Tree
[r18734] by bugman

Redesign of the generic_fns.mol_res_spin.generate_spin_id() function.

The function now tries to generate a unique ID based on the spin information in the specified data
pipe. This is to attempt to fix a bug uncovered by the Structure.test_read_xyz_internal2 system
test. Defaulting in all cases to the spin name rather than spin number will often fail for a small
organic molecule, as the name in XYZ files is the atomic symbol and hence will almost never be
unique.

2013-03-10 13:48:54 Tree
[r18733] by bugman

Merged revisions 18731 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18731 | bugman | 2013-03-09 13:11:27 +0100 (Sat, 09 Mar 2013) | 3 lines

Updated the release checklist to include information about updating the FSF directory.
........

2013-03-09 12:29:01 Tree
[r18732] by bugman

Modified the release checklist document to use the stable release tags of minfx and bmrblib.

This is instead of the code in trunk which may not always be in a stable state.

2013-03-09 12:28:52 Tree
[r18731] by bugman

Updated the release checklist to include information about updating the FSF directory.

2013-03-09 12:11:27 Tree
[r18730] by bugman

The frame order specific analysis return_error() method can now handle missing errors.

If the alignment ID key is not found in the RDC or PCS data structures, then the value of None is
used instead.

2013-03-09 10:51:20 Tree
[r18729] by bugman

Merged revisions 18728 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18728 | bugman | 2013-03-09 11:48:35 +0100 (Sat, 09 Mar 2013) | 5 lines

All of the specific API data and error returning common methods can now handle missing data/errors.

This affects the _return_data_relax_data() and _return_value_general() methods.
........

2013-03-09 10:49:07 Tree
[r18728] by bugman

All of the specific API data and error returning common methods can now handle missing data/errors.

This affects the _return_data_relax_data() and _return_value_general() methods.

2013-03-09 10:48:35 Tree
[r18727] by bugman

Merged revisions 18726 via svnmerge from
svn+ssh://bugman@.../svn/relax/trunk

........
r18726 | bugman | 2013-03-09 11:38:38 +0100 (Sat, 09 Mar 2013) | 9 lines

Fix for bug #20563 (https://gna.org/bugs/?20563), the end failure of the model-free auto-analysis.

This was reported by Stanislava Panova (https://gna.org/users/stacy). The problem was related to
the Monte Carlo simulations. The generic_fns.monte_carlo.create_data() function is now asking for
the errors associated with a certain data point, even if that data point does not exist. The
solution was to check if the relaxation data ID string is present in spin.ri_data_err before
accessing the key-value pair (in the specific API _return_error_relax_data() common method).
........

2013-03-09 10:46:57 Tree
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