Hi Edward,
I am running "dauvergne_protocol" script for my protein. The
"local_tm" and "sphere" models calculations proceeded fine, but with
prolate/oblate/ellipsoid diffusion tensors an exception is thrown (the
output is below). I have run the same script successfully before. The
difference is that I have excluded several mobile residues and using
"ave=False" in "structure.vectors" (the pdb file is an NMR ensemble,
20 models). If necessary, I can send the input files separately. Relax
revision is 14809.
Thank you,
Vitaly
Traceback (most recent call last):
File "/home/vitalyv/relax/multi/uni_processor.py", line 136, in run
self.callback.init_master(self)
File "/home/vitalyv/relax/multi/processor.py", line 263, in
default_init_master
self.master.run()
File "/home/vitalyv/relax/relax.py", line 174, in run
self.interpreter.run(self.script_file)
File "/home/vitalyv/relax/prompt/interpreter.py", line 300, in run
return run_script(intro=self.__intro_string, local=locals(),
script_file=script_file, quit=self.__quit_flag,
show_script=self.__show_script,
raise_relax_error=self.__raise_relax_error)
File "/home/vitalyv/relax/prompt/interpreter.py", line 610, in run_script
return console.interact(intro, local, script_file, quit,
show_script=show_script, raise_relax_error=raise_relax_error)
File "/home/vitalyv/relax/prompt/interpreter.py", line 495, in
interact_script
exec_script(script_file, local)
File "/home/vitalyv/relax/prompt/interpreter.py", line 383, in exec_script
runpy.run_module(module, globals)
File "/usr/lib/python2.7/runpy.py", line 180, in run_module
fname, loader, pkg_name)
File "/usr/lib/python2.7/runpy.py", line 72, in _run_code
exec code in run_globals
File "/home/vitalyv/relax/wtpln/dauvergne_protocol.py", line 218, in
<module>
dAuvergne_protocol(pipe_name=name, diff_model=DIFF_MODEL,
mf_models=MF_MODELS, local_tm_models=LOCAL_TM_MODELS,
grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_sim_num=MC_NUM,
conv_loop=CONV_LOOP)
File "/home/vitalyv/relax/auto_analyses/dauvergne_protocol.py", line
223, in __init__
self.execute()
File "/home/vitalyv/relax/auto_analyses/dauvergne_protocol.py", line
596, in execute
self.interpreter.grid_search(inc=inc)
File "/home/vitalyv/relax/prompt/minimisation.py", line 106, in grid_search
minimise.grid_search(lower=lower, upper=upper, inc=inc,
constraints=constraints, verbosity=verbosity)
File "/home/vitalyv/relax/generic_fns/minimise.py", line 146, in grid_search
processor_box.processor.run_queue()
File "/home/vitalyv/relax/multi/uni_processor.py", line 149, in run_queue
command.run(self, completed)
File
"/home/vitalyv/relax/specific_fns/model_free/multi_processor_commands.py",
line 144, in run
raise Capturing_exception(rank=processor.rank(),
name=processor.get_name())
Capturing_exception:
------------------------------------------------------------------------------------------------------------------------
File
"/home/vitalyv/relax/specific_fns/model_free/multi_processor_commands.py",
line 132, in run
results = self.optimise()
File
"/home/vitalyv/relax/specific_fns/model_free/multi_processor_commands.py",
line 185, in optimise
results = grid_point_array(func=self.mf.func, args=(),
points=self.opt_params.subdivision,
verbosity=self.opt_params.verbosity)
File "/usr/lib/python2.7/site-packages/minfx/grid.py", line 282, in
grid_point_array
f = func(*(points[k],)+args)
File "/home/vitalyv/relax/maths_fns/mf.py", line 517, in func_diff
self.diff_data.calc_ci(data, self.diff_data)
File "/home/vitalyv/relax/maths_fns/weights.py", line 80, in
calc_spheroid_ci
data.ci[0] = 0.25 * data.three_dz2_one**2
Nested Exception from sub processor
Exception type: ValueError
Message: setting an array element with a sequence.
Nested exception from sub processor