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Relax 3.3.5

2,370 bytes added, 16:57, 27 January 2015
→‎Bugfixes: Updated the bugfix list, copying from the CHANGES file.
<section begin=bugfixes/>
* Bug fix for the lib.arg_check.is_int_list() function for checking a list of lists. This is used to check user function arguments, but was causing a RelaxError to be raised for all integer list of lists user function arguments when a valid value is supplied. The function has been updated to match the is_str_list() function which does not suffer from this bug.
* Fix in dispersion API, to set error value for clustered values. Bug #23186 (https://gna.org/bugs/index.php?23186): Error calculation of individual parameter "dw" from Monte-Carlo, is based on first spin.
* Fix for bug #23187 (https://gna.org/bugs/?23187). This is the problem whereby opening the spin viewer window, deleting a residue, and then reopening the spin viewer crashes relax. This change completes the spin viewer update_*() functions. The prune_list variable was initialised but not used. Now it is used to store the keys of the items to delete, and then the items are deleted at the end in a new loop so that the loop over the dictionary keys is not corrupted.
* Fix for the rdc.corr_plot user function. The Y-axis is now set to the measured RDC, as the RDC errors are plotted as dY errors. This matches the behaviour of the pcs.corr_plot user function.
* Bug fix for the printouts from the relax_data.read user function. This problem was introduced in the last relax release. The problem is that the spin ID in the loaded relaxation data printout is the same for all data, being the spin ID of the first spin. This has no effect on how relax runs, it is only incorrect feedback.
* Bug fix for the PDB secondary sheet handling when combining multiple PDB structures. The helix and sheet metadata now converts the original chain IDs into molecule indices, shifted to new values based on the currently loaded data, when the structure.read_pdb user function is executed. When the structure.write_pdb user function is executed, the molecule indices are converted into new chain IDs. This allows the chain IDs in the HELIX and SHEET records to match those of the ATOM and HETATOM records.
* Bug fix for the structure.read_pdb user function parsing of CONECT records. CONECT records pointing to ATOM records were not being read by the user function. As ATOM records should not require CONECT records by their definition, this is only a minor problem affecting synthetic edge cases.
<section end=bugfixes/>
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