Dear relax community,
I am a new user that recently installed relax 2.2.2. After been playing around
with it I spot in the late stage of my final calculation the following message
in attach.
Does anybody has a clue or advice what could be wrong with it. I spot a similar
error in earlier relax versions (bug #12408) but I am not sure if it is the
same issue, apparently relax can't read/load my diffusion tensor.
Any help will be appreciated.
Many thanks,
Angelo
relax> structure.create_diff_tensor_pdb(scale=1.8e-06, file='tensor.pdb',
dir='/home/final', force=True)
Exception raised in thread.
Traceback (most recent call last):
File "/home/angelo/Software/relax-2.2.2/gui/analyses/execute.py", line 87, in
run
self.run_analysis()
File "/home/angelo/Software/relax-2.2.2/gui/analyses/auto_model_free.py", line
808, 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 "/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py",
line 234, in __init__
self.execute()
File "/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py",
line 745, in execute
self.write_results()
File "/home/angelo/Software/relax-2.2.2/auto_analyses/dauvergne_protocol.py",
line 937, in write_results
self.interpreter.structure.create_diff_tensor_pdb(file="tensor.pdb", dir=dir,
force=True)
File "/home/angelo/Software/relax-2.2.2/prompt/uf_objects.py", line 219, in
__call__
self._backend(*new_args, **uf_kargs)
File "/home/angelo/Software/relax-2.2.2/generic_fns/structure/geometric.py",
line 449, in create_diff_tensor_pdb
raise RelaxNoTensorError('diffusion')
RelaxNoTensorError: RelaxError: No diffusion tensor data exists._______________________________________________
relax (http://www.nmr-relax.com)
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