Hi Angelo, Thank you for the bug report. For the Rex problem, I would suggest creating a separate bug report and describing that problem there. Note that Martin Ballaschk and I have been discussing this Rex problem in the thread:
http://thread.gmane.org/gmane.science.nmr.relax.user/1397/focus=1418 As for the model selected, you'll see that in the relax controller messages. If you scroll up, you'll see lots of molmol.macro_write user function calls, then before that pymol.macro_write, then value.write, and grace.write. Before all of these you'll see the Monte Carlo simulation user function calls. The global model selection is just before that - you will see a table printed out by the model_selection user function. You could also use the diffusion_tensor.display user function in the menus to see which model has been selected. Cheers, Edward On 13 March 2013 14:42, Angelo <[email protected]> wrote: > 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/ > > > _______________________________________________ > relax (http://www.nmr-relax.com) > > This is the relax-devel 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-devel _______________________________________________ relax (http://www.nmr-relax.com) This is the relax-devel 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-devel
