URL: <http://gna.org/bugs/?20613> Summary: create diffusion tensor Project: relax Submitted by: angelof Submitted on: Wed Mar 13 13:42:20 2013 Category: None Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Originator Email: Open/Closed: Open Discussion Lock: Any Release: 2.2.2 Operating System: GNU/Linux _______________________________________________________ Details: Dear Edward, Many thanks for your reply. The original bug details: 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. In the .txt file attached is my relax --info. Unfortunately, I didn't get any log files or information saying which model best fits my data and surprisingly the rex.txt file is empty (see also in attach an example) but in the grace directory it seems to have values?! As a pdb structure I've used a NMR model ensemble. Once again, thanks for your help. _______________________________________________________ File Attachments: ------------------------------------------------------- Date: Wed Mar 13 13:42:20 2013 Name: myrelax_info.txt Size: 6kB By: angelof <http://gna.org/bugs/download.php?file_id=17426> ------------------------------------------------------- Date: Wed Mar 13 13:42:20 2013 Name: rex.txt Size: 20kB By: angelof <http://gna.org/bugs/download.php?file_id=17427> _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?20613> _______________________________________________ Message sent via/by Gna! http://gna.org/