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)
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Re: [task #6847] The Bieri graphical user interface.