Seb, I've downloaded and unpacked the tar file. I then ran: $ relax full_analysis_modified.py This started a calculation (the grid search took far too long for a system test), and the last print outs were: ----- Parameter values: array([ 9.00134731e+03, 6.44630021e-16, -2.80379884e-01, -6.87605719e-01, 9.47607578e-01, 6.45728529e+01, 9.47607578e-01, 1.70166648e+04, 4.48411813e-18]) Function value: 17.649643455012111 Iterations: 58 Function calls: 716 Gradient calls: 65 Hessian calls: 58 Warning: None relax> results.write(file='results', dir='prolate/round_2/opt', force=True, compress_type=1) Opening the file 'prolate/round_2/opt/results.bz2' for writing. ##################### # Convergence tests # ##################### Chi-squared test: Traceback (most recent call last): File "/data/relax/relax-1.3/relax", line 420, in <module> Relax() File "/data/relax/relax-1.3/relax", line 128, in __init__ self.interpreter.run(self.script_file) File "/data/relax/relax-1.3/prompt/interpreter.py", line 276, in run return run_script(intro=self.__intro_string, local=self.local, script_file=script_file, quit=self.__quit_flag, show_script=self.__show_script, raise_relax_error=self.__raise_relax_error) File "/data/relax/relax-1.3/prompt/interpreter.py", line 545, in run_script return console.interact(intro, local, script_file, quit, show_script=show_script, raise_relax_error=raise_relax_error) File "/data/relax/relax-1.3/prompt/interpreter.py", line 441, in interact_script exec(compile(open(script_file).read(), script_file, 'exec'), local) File "full_analysis_modified.py", line 677, in <module> Main(self.relax) File "full_analysis_modified.py", line 317, in __init__ converged = self.convergence() File "full_analysis_modified.py", line 416, in convergence print((" chi2 (k-1): " + repr(prev_pipe.chi2))) AttributeError: 'PipeContainer' object has no attribute 'chi2' ----- Is this what is supposed to happen? Cheers, Edward 2009/9/4 Sébastien Morin <NO-REPLY.INVALID-ADDRESS@xxxxxxx>:
Follow-up Comment #11, bug #13259 (project relax): Hi, Here is a minimal dataset that reproduces the problem. The script enclosed ('full_analysis_modified.py') will make minimisation round 'round_2', minimising models 'm1' and 'm8' and proceeding to aic model selection. There, model 'm8' will be chosen for residue ALA44 despite a ts of ~2e-8 (20 ns). The failure of the script after the aic step is normal and of no importance for this bug (it is just a result of the hacking of the script)... Séb (file #6572) _______________________________________________________ Additional Item Attachment: File name: 13259_bug_reproducing_data.tar Size:70 KB _______________________________________________________ Reply to this item at: <http://gna.org/bugs/?13259> _______________________________________________ Message sent via/by Gna! http://gna.org/ _______________________________________________ relax (http://nmr-relax.com) This is the relax-devel mailing list relax-devel@xxxxxxx 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