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SVN archive Commit Log


Commit Date  
[r18745] by bugman

Improved the generic_fns.mol_res_spin.generate_spin_id_unique() function.

This can now work with molecule, residue, and spin names and numbers alternatively to the containers
supplied as arguments. For this to work, the return_molecule_by_name() function has been improved
and the functions return_residue_by_info() and return_spin_by_info() have been added.

2013-03-10 16:01:34 Tree
[r18744] by bugman

Fix for the rdc.read user function for the recent spin ID metadata changes.

2013-03-10 15:25:07 Tree
[r18743] by bugman

Fix for the new generate_spin_id_unique() function.

The precedence is now residue number then name, and spin name then number.

2013-03-10 15:20:27 Tree
[r18742] by bugman

The spin_loop() function now uses generate_spin_id_unique() when the return_id flag is set.

This ensures that the caller received a unique spin ID which can be used to retrieve the
corresponding spin container.

2013-03-10 15:13:19 Tree
[r18741] by bugman

Created the generic_fns.mol_res_spin.generate_spin_id_unique() function.

This will return a truly unique spin ID string based on the current molecule, residue, and spin data
structure.

2013-03-10 15:11:03 Tree
[r18740] by bugman

Fixes for the metadata update of the residue and spin name and number counts.

2013-03-10 15:07:59 Tree
[r18739] by bugman

Fix for the generic_fns.interatomic.create_interatom() function.

RelaxNoSpinWarning has been replaced with RelaxNoSpinError.

2013-03-10 14:45:56 Tree
[r18738] by bugman

Reverted the last revision (r18737) as it was not correct and RelaxErrors should be used instead.

The command used was:
svn merge -r18737:18736 .

2013-03-10 14:44:44 Tree
[r18737] by bugman

Missing import affecting the generic_fns.interatomic.create_interatom() function.

2013-03-10 14:42:08 Tree
[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
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