Sorry once again. In fact relax has chosen the 'local_tm" however I don't get any diffusion tensor even selecting on the user function menu the diffusion_tensor.display says:
"RelaxError: No diffusion tensor data exists" I think this might be normal for the local_tm model once it assumes the molecule doesn't diffuse as a globular protein and somehow none of the models fits the data?! However, this result is quite strange since my protein is quite spherical and the inertia tensors are 1: 0.8: 0.7 Any ideas? many thanks, Angelo On 13 Mar 2013, at 13:07, Edward d'Auvergne wrote: > Hi Angelo, > > Welcome to the relax mailing lists! The problem you are seeing is a > clear bug. Would you be able to submit a bug report using the link > https://gna.org/bugs/?func=additem&group=relax ? Thanks. Although > bug #12408 (https://gna.org/bugs/?12408) appears to be similar, this > is only because both cases use the special RelaxNoTensorError error > object. For the bug report, would you be able to include the output > of: > > $ relax --info > > Also if you could look at the logs and say which global diffusion > model was selected, that would be useful. And have you used a 3D > structure file for the analysis? > > Note that this failure has occurred at the very end of the analysis. > The call to the structure.create_diff_tensor_pdb user function is the > very last thing that this model-free auto-analysis does (you can see > that here if you are interested, > http://www.nmr-relax.com/api/auto_analyses.dauvergne_protocol-pysrc.html#dAuvergne_protocol.execute). > Therefore this error is not too important for your analysis. It > would be good to have the bug report though so that I can come up with > a solution. > > Cheers, > > Edward > > > > On 13 March 2013 13:43, Angelo Miguel Figueiredo > <[email protected]> wrote: >> 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) >> >> This is the relax-users mailing list >> [email protected] >> >> To unsubscribe from this list, get a password >> reminder, or change your subscription options, >> visit the list information page at >> https://mail.gna.org/listinfo/relax-users >> _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-users mailing list [email protected] To unsubscribe from this list, get a password reminder, or change your subscription options, visit the list information page at https://mail.gna.org/listinfo/relax-users
