Follow-up Comment #32, task #6847 (project relax): Patches for calc_modelfree.py: redirect: System output is redirected to relaxGUI Log Window. The new class RedirectText was introduced in this script (see calc_noe and calc_rx). Changes: System output was redirected: + # redirect relax output and errors to relaxGUI - log panel + redir=RedirectText(logpanel) + sys.stdout=redir + sys.stderr=redir Successful calculation is reported by 'print' command and not relax_run_ok() function. In addition, some other changes are mixed here, which I can not split (unfortunately): New difinition converttofloat() is added, which converts values, such as bond lengths (xx * e-xxx) into a float. This is used to convert entries of setting dialog into floats to hand over to relax. The math module was imported: import math Additionally, settings dialog values are imported. (sorry for the overlapping changes!) ------------------------------------------------------- fix_relax_data_list: Fixes for proper running the OMP data. This has to be customized by an additional settings panel. replaced: ['R1', str(nmr_freq1), nmr_freq1 * 1e6, r1_1, None, None, 1, 2, 3, 4, 5, 6, None] with ['R1', str(nmr_freq1), nmr_freq1 * 1e6, r1_1, None, None, 2, 3, 4, 5, 6, 7, None] for all entries. (changed column numbering) -------------------------------------------------------- empty_unresolved_file: An empty unresolved file is created if there are no residues to exclude form calculation. This ensures proper calculation. ----------------------------------------------------- import_settings: Values form settings dialog are set for the calculations. Cheers Michael (file #7809) _______________________________________________________ Additional Item Attachment: File name: patch.tar.gz Size:2 KB _______________________________________________________ Reply to this item at: <http://gna.org/task/?6847> _______________________________________________ Nachricht geschickt von/durch Gna! http://gna.org/