[bug #20464] model-free failed -- January 30, 2013 - 18:24

URL:
  <http://gna.org/bugs/?20464>

                 Summary: model-free failed
                 Project: relax
            Submitted by: None
            Submitted on: Срд 30 Янв 2013 17:23:58
                Category: None
                Severity: 5 - Blocker
                Priority: 5 - Normal
                  Status: None
                 Privacy: Public
             Assigned to: None
         Originator Name: Stanislava Panova
        Originator Email: stpanova@xxxxxxxxx
             Open/Closed: Open
         Discussion Lock: Any
                 Release: 2.1.2
        Operating System: Mac OS X (Intel)

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Details:

I have tried calculate rotational correlation time and I failed. First of all
to describe main steps:
1)load sequence from NOE data file
2)check spin.name, spin.element, spin.isotope
3)load relaxation data: 4 files (R1, R2, NOE for 800 MHz and  R2 for 600MHz)
3)sequence.attach_protons()
4)dipolar relaxation (as I don't have pdb file, I have skipped first part and
applyed only magnetic dipolar relaxation setup)
5)csa relaxation 
6)protocol model local tm
7) execute relax

It is giving me 
Exception raised in thread.

Traceback (most recent call last):
  File "gui/analyses/execute.pyc", line 87, in run
  File "gui/analyses/auto_model_free.pyc", line 808, in run_analysis
  File "auto_analyses/dauvergne_protocol.pyc", line 234, in __init__
  File "auto_analyses/dauvergne_protocol.pyc", line 558, in execute
  File "auto_analyses/dauvergne_protocol.pyc", line 808, in multi_model
  File "prompt/uf_objects.pyc", line 219, in __call__
  File "generic_fns/minimise.pyc", line 140, in grid_search
  File "specific_fns/model_free/mf_minimise.pyc", line 1498, in grid_search
  File "specific_fns/model_free/mf_minimise.pyc", line 1769, in minimise
  File "specific_fns/model_free/mf_minimise.pyc", line 1087, in
_minimise_data_setup
KeyError: 'R2_600'

Thanks in advance,
Stacy



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File Attachments:


-------------------------------------------------------
Date: Срд 30 Янв 2013 17:23:59  Name: NoeRelN  Size: 2kB   By: None
NOE, R1_800, R2_600, R2_800
<http://gna.org/bugs/download.php?file_id=17053>
-------------------------------------------------------
Date: Срд 30 Янв 2013 17:23:59  Name: R2604  Size: 2kB   By: None
NOE, R1_800, R2_600, R2_800
<http://gna.org/bugs/download.php?file_id=17054>
-------------------------------------------------------
Date: Срд 30 Янв 2013 17:23:59  Name: R1850  Size: 2kB   By: None
NOE, R1_800, R2_600, R2_800
<http://gna.org/bugs/download.php?file_id=17055>
-------------------------------------------------------
Date: Срд 30 Янв 2013 17:23:59  Name: R2863  Size: 2kB   By: None
NOE, R1_800, R2_600, R2_800
<http://gna.org/bugs/download.php?file_id=17056>

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