mail[bug #17476] Missing data points triggers failure of R1 or R2.py script


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Posted by anonymous on January 13, 2011 - 13:21:

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

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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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