URL:
<http://gna.org/support/?2764>
Summary: R1 and R2 calculation error
Project: relax
Submitted by: aldino
Submitted on: Fri Jul 1 10:42:54 2011
Category: None
Priority: 5 - Normal
Severity: 3 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Operating System: GNU/Linux
_______________________________________________________
Details:
Hi!
I have just started using RelaxGUI (1.3.10) and I’m having some problems
when trying to calculate R1 and R2.
For the steady-state NOE everything is alright but when I start the R1
calculation I get:
“Starting R1 calculation
Unhandled exception in thread started by <bound method Auto_r1.execute_thread
of <gui.analyses.auto_r1.Auto_r1 instance at 0xa47556c>>”
The same thing when trying to calculate R2...
“Starting R2 calculation
Unhandled exception in thread started by <bound method Auto_r2.execute_thread
of <gui.analyses.auto_r2.Auto_r2 instance at 0xa46f4cc>>”
Below I sen the $ relax --info:
relax 1.3.10
Molecular dynamics by NMR data analysis
Copyright (C) 2001-2006 Edward d'Auvergne
Copyright (C) 2006-2011 the relax development team
This is free software which you are welcome to modify and redistribute under
the conditions of the
GNU General Public License (GPL). This program, including all modules, is
licensed under the GPL
and comes with absolutely no warranty. For details type 'GPL' within the
relax prompt.
Assistance in using the relax prompt and scripting interface can be accessed
by typing 'help' within
the prompt.
Hardware information:
Machine: i686
Processor: i686
System information:
System: Linux
Release: 2.6.38-8-generic
Version: #42-Ubuntu SMP Mon Apr 11 03:31:50 UTC 2011
GNU/Linux version: Ubuntu 11.04 natty
Distribution: Ubuntu 11.04 natty
Full platform string:
Linux-2.6.38-8-generic-i686-with-Ubuntu-11.04-natty
Software information:
Architecture: 32bit ELF
Python version: 2.7.1+
Python branch: tags/r271
Python build: r271:86832, Apr 11 2011 18:05:24
Python compiler: GCC 4.5.2
Python implementation: CPython
Python revision: 86832
Numpy version: 1.5.1
Libc version: glibc 2.4
Python packages (most are optional):
Package Installed Version Path
minfx True Unknown
/home/aldino/Software/relax-1.3.10/minfx
bmrblib False
numpy True 1.5.1
/usr/lib/pymodules/python2.7/numpy
ScientificPython True 2.8
/usr/lib/python2.7/dist-packages/Scientific
wxPython True
mpi4py False
epydoc False
optparse True 1.5.3
/usr/lib/python2.7/optparse.pyc
Numeric False
readline True
/usr/lib/python2.7/lib-dynload/readline.so
profile True
/usr/lib/python2.7/profile.pyc
bz2 True
/usr/lib/python2.7/lib-dynload/bz2.so
gzip True
/usr/lib/python2.7/gzip.pyc
os.devnull True
/usr/lib/python2.7/os.pyc
Compiled relax C modules:
Relaxation curve fitting: True
I ran $ relax -g --debug and I got the following:
File "/home/aldino/Software/relax-1.3.10/gui/analyses/auto_rx_base.py",
line 438, in execute
self.execute_thread('dummy')
File "/home/aldino/Software/relax-1.3.10/gui/analyses/auto_rx_base.py",
line 463, in execute_thread
data, complete, missing = self.assemble_data()
File "/home/aldino/Software/relax-1.3.10/gui/analyses/auto_rx_base.py",
line 288, in assemble_data
data.seq_args = [ds.relax_gui.sequencefile, None, None, 1, None, None,
None, None]
AttributeError: 'Gui' object has no attribute 'sequencefile'
It seems that it has some problem with the sequence....
the file I am using is of the type (*.seq):
MET 1
ALA 2
SER 3
ALA 4
...
and it works for the NOE calculation...
In attach I send the sequence, pdb and sample lists.
Please help...
Thanks,
Aldino
_______________________________________________________
File Attachments:
-------------------------------------------------------
Date: Fri Jul 1 10:42:54 2011 Name: Lists.tar.gz Size: 1kB By: aldino
sequence, pdb and sample lists
<http://gna.org/support/download.php?file_id=13437>
-------------------------------------------------------
Date: Fri Jul 1 10:42:54 2011 Name: 1V0a.pdb Size: 177kB By: aldino
sequence, pdb and sample lists
<http://gna.org/support/download.php?file_id=13438>
-------------------------------------------------------
Date: Fri Jul 1 10:42:54 2011 Name: CBM11.seq Size: 2kB By: aldino
sequence, pdb and sample lists
<http://gna.org/support/download.php?file_id=13439>
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[sr #2764] R1 and R2 calculation error