Exception raised during black-box mf -- September 14, 2012

Hi Edward,

I need a bit of help figuring out what was going wrong here. I started the 
fully-automated protocol via the GUI in relax 2.1.0 (multi-processor). 

First, relax successfully fitted the local_tm:

relax> results.write(file='results', 
dir='/home/tron/relax-martin/b2m/local_tm/aic', compress_type=1, force=True)
Opening the file '/home/tron/relax-martin/b2m/local_tm/aic/results.bz2' for 
writing.




Then, it started with the spherical diffusion tensor and raised the following 
error message.

relax> pipe.create(pipe_name='sphere - mf (Thu Sep 13 15:47:14 2012)', 
pipe_type='mf', bundle='mf (Thu Sep 13 15:47:14 2012)')

relax> results.read(file='results', 
dir='/home/tron/relax-martin/b2m/local_tm/aic')
Opening the file '/home/tron/relax-martin/b2m/local_tm/aic/results.bz2' for 
reading.

relax> model_free.remove_tm(spin_id=None)

relax> diffusion_tensor.init(params=1e-08, time_scale=1.0, d_scale=1.0, 
angle_units='deg', param_types=0, spheroid_type=None, fixed=False)

relax> fix(element='all_spins', fixed=True)

relax> grid_search(lower=None, upper=None, inc=11, constraints=True, 
verbosity=1)


Over-fit spin deselection.

Only diffusion tensor parameters will be used.
Parallelised diffusion tensor grid search.
Exception raised in thread.

Traceback (most recent call last):
  File "/opt/relax-2.1.0/gui/analyses/execute.py", line 87, in run
    self.run_analysis()
  File "/opt/relax-2.1.0/gui/analyses/auto_model_free.py", line 803, in 
run_analysis
    dauvergne_protocol.dAuvergne_protocol(pipe_name=self.data.pipe_name, 
pipe_bundle=self.data.pipe_bundle, results_dir=self.data.save_dir, 
diff_model=self.data.global_models, mf_models=self.data.mf_models, 
local_tm_models=self.data.local_tm_models, grid_inc=self.data.inc, 
diff_tensor_grid_inc=self.data.diff_tensor_grid_inc, 
mc_sim_num=self.data.mc_sim_num, max_iter=self.data.max_iter, 
conv_loop=self.data.conv_loop)
  File "/opt/relax-2.1.0/auto_analyses/dauvergne_protocol.py", line 235, in 
__init__
    self.execute()
  File "/opt/relax-2.1.0/auto_analyses/dauvergne_protocol.py", line 619, in 
execute
    self.interpreter.grid_search(inc=inc)
  File "/opt/relax-2.1.0/prompt/uf_objects.py", line 219, in __call__
    self._backend(*new_args, **uf_kargs)
  File "/opt/relax-2.1.0/generic_fns/minimise.py", line 140, in grid_search
    grid_search(lower=lower, upper=upper, inc=inc, constraints=constraints, 
verbosity=verbosity)
  File "/opt/relax-2.1.0/specific_fns/model_free/mf_minimise.py", line 
1493, in grid_search
    self.minimise(min_algor='grid', lower=lower, upper=upper, inc=inc, 
constraints=constraints, verbosity=verbosity, sim_index=sim_index)
  File "/opt/relax-2.1.0/specific_fns/model_free/mf_minimise.py", line 
1817, in minimise
    processor.run_queue()
  File "/opt/relax-2.1.0/multi/processor.py", line 621, in run_queue
    self.run_command_queue(lqueue)
  File "/opt/relax-2.1.0/multi/processor.py", line 605, in run_command_queue
    result_queue.put(result)
  File "/opt/relax-2.1.0/multi/result_queue.py", line 90, in put
    super(Threaded_result_queue, self).put(job)
  File "/opt/relax-2.1.0/multi/result_queue.py", line 52, in put
    self.processor.process_result(job)
  File "/opt/relax-2.1.0/multi/multi_processor_base.py", line 123, in 
process_result
    result.run(self, memo)
  File "/opt/relax-2.1.0/multi/result_commands.py", line 141, in run
    raise self.exception
Capturing_exception: 

------------------------------------------------------------------------------------------------------------------------

  File "/opt/relax-2.1.0/multi/processor.py", line 521, in run
    command.run(self, completed)
  File 
"/opt/relax-2.1.0/specific_fns/model_free/multi_processor_commands.py", 
line 129, in run
    results = self.optimise()
  File 
"/opt/relax-2.1.0/specific_fns/model_free/multi_processor_commands.py", 
line 175, in optimise
    results = grid_point_array(func=self.mf.func, args=(), 
points=self.opt_params.subdivision, verbosity=self.opt_params.verbosity)
  File "/opt/relax-2.1.0/minfx/grid.py", line 256, in grid_point_array
    n = len(points[0])


Nested Exception from sub processor
Rank: 1 Name: hyperion-pid7244
Exception type: IndexError
Message: index out of bounds

------------------------------------------------------------------------------------------------------------------------




I'm not very good in reading these kinds of traceback error messages, and in 
this case it's hard for me to see why the grid search failed. 

I noticed that my data are partly faulty: there is a single amino acid with a 
HetNOE > 1. This is a artifact I have to look into yet, I suppose it is a S/N 
problem of the original spectra (very weak peak?). Could that be the reason 
for the exception?

I'd be grateful if you could provide a bit of support (again).

Cheers
Martin

Exception raised during black-box mf

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