Ah, it's in the Grace file! I didn't see this before. The rx.out
does contain the errors, though these are quite large, probably due to
another problem. I'll look into this now.
Cheers,
Edward
On 5 October 2011 18:17, Elio Cino <ecino@xxxxxx> wrote:
Did the relaxation rates also have non-zero error values in the rx.agr
output file? My script also works fine, but just does not give me error
values. Output of relax --info:
relax 1.3.12
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.
Processor fabric: Uni-processor.
Hardware information:
Machine: x86_64
Processor: x86_64
System information:
System: Linux
Release: 2.6.18-8.1.8.el5
Version: #1 SMP Tue Jul 10 06:39:17 EDT 2007
GNU/Linux version: CentOS 5.7 Final
Distribution: redhat 5.7 Final
Full platform string:
Linux-2.6.18-8.1.8.el5-x86_64-with-redhat-5.7-Final
Software information:
Architecture: 64bit ELF
Python version: 2.7.1
Python branch: tags/r271
Python build: r271:86832, Mar 8 2011 14:55:08
Python compiler: GCC 4.1.2 20080704 (Red Hat 4.1.2-48)
Python implementation: CPython
Python revision: 86832
Numpy version: 1.5.1
Libc version: glibc 2.3
Python packages (most are optional):
Package Installed Version Path
minfx True Unknown
/usr/local/relax-1.3.12/minfx
bmrblib True Unknown
/usr/local/relax-1.3.12/bmrblib
numpy True 1.5.1
/usr/local/lib/python2.7/site-packages/numpy
wxPython False
mpi4py False
epydoc False
optparse True 1.5.3
/usr/local/lib/python2.7/optparse.pyc
readline True
/usr/local/lib/python2.7/lib-dynload/readline.so
profile True
/usr/local/lib/python2.7/profile.pyc
bz2 True
/usr/local/lib/python2.7/lib-dynload/bz2.so
gzip True
/usr/local/lib/python2.7/gzip.pyc
os.devnull True
/usr/local/lib/python2.7/os.pyc
Compiled relax C modules:
Relaxation curve fitting: True
I also deleted the suggested file and ran scons, but I still do not get
error values with the output relaxation rates.
On 10/05/11, Edward d'Auvergne <edward@xxxxxxxxxxxxx> wrote:
I have unpacked the file and tested this against the current 1.3
repository line (r14791) and against relax 1.3.10, 1.3.11, 1.3.12 and
in all cases, the script using these truncated data files works ok for
me. Could you copy and paste the results of:
$ relax --info
Also, do you have the scons program installed and the python
development package? Maybe you could test the following. Delete the
maths_fns/relax_fit.so file, then in the base relax directory type:
$ scons
Maybe the compiled C modules are incompatible with your setup. More
details are given at
http://www.nmr-relax.com/download.html#Source_code_release.
Regards,
Edward
On 5 October 2011 17:49, anonymous <NO-REPLY.INVALID-ADDRESS@xxxxxxx>
wrote:
Follow-up Comment #2, bug #18789 (project relax):
Hi Edward. Thanks for getting back to me. I have attached a gz file with
the
full set of .xpk files, relax_fit script and pdb file. The xpk files
have just
the two spins you mentioned. I tried running it, but still get error
values
equal to 0. I am not sure this is a bug. I may very well have an error
in my
script since this is the first time I have used relax without duplicated
spectra and I am taking a bit of a guess with the spectrum.baseplane_rmsd
lines. Thanks for your time.
(file #14204)
_______________________________________________________
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File name: relax_test.tar.gz Size:13 KB
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<http://gna.org/bugs/?18789>
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--
Elio Cino
Re: [bug #18789] no error values using relax_fit.py with non-duplicated spectra