Commit | Date | |
---|---|---|
[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 |
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 |
2013-03-10 15:11:03 | Tree |
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 |
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, |
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() |
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 |
2013-03-10 13:48:54 | Tree |