Trusted, Bureaucrats
4,228
edits
Changes
Jump to navigation
Jump to search
m
Switch to the {{gna link}} template for avoiding dead links.
* Bug fix for the XYZ 3D structure file reader. The atom name is now correctly set up for each atom in the file. The element type setting has also been simplified.
* Fix for [https://gna.org/bugs/?20603 bug #20603, the relaxation data right click menu failure]. The problem was that there was that the last menu item specified had no contents. This item has been removed.
* Fix for [https://gna.org/bugs/?20563 bug #20563, the end failure of the model-free auto-analysis]. This was reported by [https://{{gna link|url=gna.org/users/stacy |text=Stanislava Panova]}}. 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).
* 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.
* The spin_id argument to the [http://www.nmr-relax.com/manual/residue_delete.html residue.delete user function] is no longer read-only. This allows spin ranges or other complicated IDs to be specified. This is needed for the Bmrb GUI tests to pass.
