URL: <http://gna.org/bugs/?17476> Summary: Missing data points triggers failure of R1 or R2.py script Project: relax Submitted by: None Submitted on: Thu 13 Jan 2011 12:20:59 PM UTC Category: relax's source code Severity: 3 - Normal Priority: 5 - Normal Status: None Privacy: Public Assigned to: None Originator Name: Madeleine Strickland Originator Email: M.Strickland@xxxxxxxxxxxxx Open/Closed: Open Discussion Lock: Any Release: 1.3.7 Operating System: GNU/Linux _______________________________________________________ Details: The scripts work fine for a full set of data points, but if you have a data point missing for a specific residue (for instance the longest time because the peak's disappeared), the script fails.
----------------------------------------------------- relax> monte_carlo.setup(number=500) relax> monte_carlo.create_data(method='back_calc') Traceback (most recent call last): ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/relax", line 348, in <module> ? ?Relax() ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/relax", line 115, in __init__ ? ?self.interpreter.run(self.script_file) ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py", line 292, 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 "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py", line 590, in run_script ? ?return console.interact(intro, local, script_file, quit, show_script=show_script, raise_relax_error=raise_relax_error) ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py", line 476, in interact_script ? ?exec_script(script_file, local) ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/interpreter.py", line 370, in exec_script ? ?runpy.run_module(module, globals) ?File "/usr/local/lib/python2.6/runpy.py", line 140, in run_module ? ?fname, loader, pkg_name) ?File "/usr/local/lib/python2.6/runpy.py", line 34, in _run_code ? ?exec code in run_globals ?File
"/home/ms4225/nmr_data/IGF2R/dynamics/relax/human/curve_fit/600/R2_curve_fit_height/R2_newnew.py",
line 118, in <module> ? ?monte_carlo.create_data() ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/prompt/monte_carlo.py", line 77, in create_data ? ?monte_carlo.create_data(method=method) ?File
"/home/ms4225/programs/relax-1.3.7/relax-1.3.7/generic_fns/monte_carlo.py",
line 70, in create_data ? ?data = create_mc_data(data_index) ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/specific_fns/relax_fit.py", line 501, in create_mc_data ? ?value = self._back_calc(spin=spin, relax_time_id=id) ?File "/home/ms4225/programs/relax-1.3.7/relax-1.3.7/specific_fns/relax_fit.py", line 193, in _back_calc ? ?return results[keys.index(relax_time_id)] ValueError: list.index(x): x not in list -------------------------------------------------
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