Hi, Wow, that's an incredible number of iterations! Have you tried Sebastien's consistency testing to see if there could be a problem with the data? The reference is in Seb's sample script that comes with relax. Is this a single domain protein? As for this bug, I've had a look at the code and it appears to be fixed in the repository. Do you have the subversion program installed, and have you used it before? If so, you can download a copy of the repository code by typing:
$ svn co svn://svn.gna.org/svn/relax/1.3 relax-1.3 or if this doesn't work: $ svn co http://svn.gna.org/svn/relax/1.3 relax-1.3 If you already have a checked out copy, try typing: $ svn up in the base directory to update to the most current version. If you try this newest version, does this problem go away? Regards, Edward 2010/5/17 Daniel Pérez <[email protected]>: > Hi everyone, > > Thanks Ed and Sébastien for your answers. > > The minimization with the ellipsoid tensor took good 31 rounds and finally it > passed the convergence test. > > Now I face anther issue, I couldn't make the program run through the model > selection. It crashes during the Monte Carlo simulation. Apparently it has > some trouble reading in the back calculated data. > > Here I attached the last steps before crashing > > I'll appreciate any feedback. > > Thanks in advance > > Daniel > > > > relax> monte_carlo.create_data(method='back_calc') > Traceback (most recent call last): > File "/soft/group/relax/relax-1.3/relax", line 358, in ? > Relax() > File "/soft/group/relax/relax-1.3/relax", line 126, in __init__ > self.interpreter.run(self.script_file) > File "/soft/group/relax/relax-1.3/prompt/interpreter.py", line 287, in run > return run_script(intro=self.__intro_string, local=locals(), > script_file=script_file, quit=self.__quit_flag, > show_script=self.__show_script, raise_relax_error=self.__raise_relax_error) > File "/soft/group/relax/relax-1.3/prompt/interpreter.py", line 533, in > run_script > return console.interact(intro, local, script_file, quit, > show_script=show_script, raise_relax_error=raise_relax_error) > File "/soft/group/relax/relax-1.3/prompt/interpreter.py", line 429, in > interact_script > execfile(script_file, local) > File "full_analysis_last.py", line 197, in ? > dAuvergne_protocol(diff_model=DIFF_MODEL, mf_models=MF_MODELS, > local_tm_models=LOCAL_TM_MODELS, pdb_file=PDB_FILE, seq_args=SEQ_ARGS, > het_name=HET_NAME, relax_data=RELAX_DATA, unres=UNRES, exclude=EXCLUDE, > bond_length=BOND_LENGTH, csa=CSA, hetnuc=HETNUC, proton=PROTON, > grid_inc=GRID_INC, min_algor=MIN_ALGOR, mc_num=MC_NUM, conv_loop=CONV_LOOP) > File "/soft/group/relax/relax-1.3/auto_analyses/dauvergne_protocol.py", line > 401, in __init__ > self.interpreter.monte_carlo.create_data() > File "/soft/group/relax/relax-1.3/prompt/monte_carlo.py", line 77, in > create_data > monte_carlo.create_data(method=method) > File "/soft/group/relax/relax-1.3/generic_fns/monte_carlo.py", line 69, in > create_data > data = create_mc_data(data_index) > File "/soft/group/relax/relax-1.3/specific_fns/model_free/main.py", line > 1175, in create_mc_data > value = self.back_calc_ri(spin_index=global_index, > ri_label=spin.ri_labels[j], frq_label=spin.frq_labels[spin.remap_table[j]], > frq=spin.frq[spin.remap_table[j]]) > File "/soft/group/relax/relax-1.3/specific_fns/model_free/main.py", line > 452, in back_calc_ri > if hasattr(cdp, 'diff_tensor') and (cdp.diff_tensor.type == 'spheroid' or > cdp.diff_tensor.type == 'ellipsoid') and (not hasattr(spin, 'xh_vect') or not > spin.xh_vect): > ValueError: The truth value of an array with more than one element is > ambiguous. Use a.any() or a.all() > > > > Dr. Daniel Pérez > Institut für Molekularbiologie und Biophysik > Schafmattstrasse 20 > ETH-Hönggerberg, HPK G 5 > CH-8093 Zürich > Phone: +41 44 633 25 37 > E-mail: [email protected] > > > _______________________________________________ > relax (http://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://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
