URL: <http://gna.org/bugs/?20531> Summary: Fully automated model free calculations finish with the error "RelaxFault: RelaxError: Impossible to be here" Project: relax Submitted by: None Submitted on: Tue Feb 19 16:13:40 2013 Category: None Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: James Tolchard Originator Email: j.tolchard@xxxxxxxxx Open/Closed: Open Discussion Lock: Any Release: 2.2.2 Operating System: GNU/Linux _______________________________________________________ Details: Using the method below for setting up a fully automated model free calculation in the relax 2.2.2 gui, the following error is given, although plausible model free parameters are determined: debug> Observer: 'auto_analyses' notifying the 'controller' method update_controller(). debug> Execution lock: Release by 'mf (Fri Feb 15 12:07:59 2013)' ('auto-analysis' mode). debug> Observer: 'exec_lock' notifying the 'controller' method update_gauge(). debug> Observer: 'exec_lock' notifying the 'gui' method enab(). debug> Observer: 'exec_lock' notifying the 'mf (Fri Feb 15 12:07:59 2013)' method activate(). Exception raised in thread. Traceback (most recent call last): File "/SOFTWARE/relax/relax-2.2.2/gui/analyses/execute.py", line 87, in run self.run_analysis() File "/SOFTWARE/relax/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 "/SOFTWARE/relax/relax-2.2.2/auto_analyses/dauvergne_protocol.py", line 234, in __init__ self.execute() File "/SOFTWARE/relax/relax-2.2.2/auto_analyses/dauvergne_protocol.py", line 745, in execute self.write_results() File "/SOFTWARE/relax/relax-2.2.2/auto_analyses/dauvergne_protocol.py", line 911, in write_results self.interpreter.pymol.macro_write(data_type='amp_fast', dir=dir, force=True) File "/SOFTWARE/relax/relax-2.2.2/prompt/uf_objects.py", line 219, in __call__ self._backend(*new_args, **uf_kargs) File "/SOFTWARE/relax/relax-2.2.2/generic_fns/pymol_control.py", line 504, in macro_write commands = create_macro(data_type=data_type, style=style, colour_start=colour_start, colour_end=colour_end, colour_list=colour_list) File "/SOFTWARE/relax/relax-2.2.2/generic_fns/pymol_control.py", line 358, in create_macro commands = macro(data_type, style, colour_start, colour_end, colour_list) File "/SOFTWARE/relax/relax-2.2.2/specific_fns/model_free/macro_base.py", line 499, in create_macro self.classic_style(data_type, colour_start, colour_end, colour_list, spin_id) File "/SOFTWARE/relax/relax-2.2.2/specific_fns/model_free/macro_base.py", line 179, in classic_style raise RelaxFault Storing the relax state in the file 'relax_state_20130216_160517.bz2'. debug> Observer: 'gui_uf' registering the 'results viewer' method refresh(). debug> Observer: 'pipe_alteration' registering the 'results viewer' method refresh(). debug> Observer: 'result_file' registering the 'results viewer' method refresh(). debug> Observer: 'exec_lock' registering the 'results viewer' method activate(). debug> Lock 'pipe_lock': Acquisition by 'results viewer window'. debug> Lock 'pipe_lock': Release by 'results viewer window'. RelaxFault: RelaxError: Impossible to be here, please re-run relax with the '--debug' flag and summit a bug report at Relax method. 1 - Start relax (./relax -g) 2 - Choose "New analysis", select Model-free analysis" 3 - Open the "Spin editor" and choose "From a new PDB structure" 4 - Select the PDB file (comprised of a single structural model) with "@H,N" spins, named, all other sections are left unset. 5 - Add R1, R2 and hNOE data sets at two magnetic fields (499685350 Hz and 800233758 Hz). All data sets calculated with relax. Set ID string, relax type, frequency and file name. All sets based on peak heights, with methanol calibration and single scan interleaving. 6 - Define the H isotope. Leave default values as 1H. 7 - Define the X isotope. Leave default values as 15N. 8 - Define CSA relaxation. Leave default values. 9 - Define Dipolar relaxation. Leave default values. 10 - "Execute relax" Attached is the output from ./relax --info _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?20531> _______________________________________________ Message sent via/by Gna! http://gna.org/