Follow-up Comment #40, task #6847 (project relax):
Hi Edward
There seems to be a problem during dauvergne.py automatic model-free
analysis; i.e. during the final calculation.
I get the error message:
relax> minimise(*args=('newton',), func_tol=1e-25, max_iterations=10000000,
constraints=True, scaling=True, verbosity=1)
Over-fit spin deselection.
Simulation 1Unhandled exception in thread started by
Traceback (most recent call last):
File
"/home/mbieri/LinuxBox/bieri_gui/gui_bieri/analyses/auto_model_free.py", line
835, in execute_thread
dAuvergne_protocol(diff_model=global_model, mf_models=data.mf_models,
local_tm_models=data.local_tm_models, pdb_file=data.structure_file,
seq_args=data.seq_args, het_name=data.het_name, relax_data=data.relax_data,
unres=data.unres, exclude=data.exclude, bond_length=data.bond_length,
csa=data.csa, hetnuc=data.hetnuc, proton=data.proton, grid_inc=data.grid_inc,
min_algor=data.min_algor, mc_num=data.mc_num, conv_loop=data.conv_loop)
File "/home/mbieri/LinuxBox/bieri_gui/auto_analyses/dauvergne_protocol.py",
line 395, in __init__
self.interpreter.minimise(self.min_algor)
File "/home/mbieri/LinuxBox/bieri_gui/prompt/minimisation.py", line 294, in
minimise
minimise.minimise(min_algor=min_algor, min_options=min_options,
func_tol=func_tol, grad_tol=grad_tol, max_iterations=max_iterations,
constraints=constraints, scaling=scaling, verbosity=verbosity)
File "/home/mbieri/LinuxBox/bieri_gui/generic_fns/minimise.py", line 157,
in minimise
print(("Simulation " + repr(i+1)))
Cheers
Michael
p.s.: I will work on the code next week, so reverting the auto_analysis
changes.
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[task #6847] The Bieri graphical user interface.