Yes, I want to look at all the different models - sphere/ellipsoid/prolate
etc. to see how S2 values differ. I've got two proteins - one of which is
a mutant of another (only a few residues mutated), but they came out with
different models, one with ellipsoid and one with prolate. When I
compared the S2 values for the two, one was about 0.5 different on every
value (the prolate model was completely off). When looking at the
spherical model it is much closer to what is expected. (I have four
homologous proteins and all are very similar except this prolate model, so
I can't work out why this is so different and I can't work out why it has
been chosen with such strange S2 values. I wanted to compare all four
spherical models instead of using anisotropic ones. I have worked out how
to do this, but unfortunately, I think S2 error and Rex error is
calculated right at the end in the 'final' round as I can't seem to
extract this from 'opt' folders in the final round of 'sphere' or
'prolate' for example.
Any ideas? Is error calculated in each round, or is it calculated right
at the end and therefore impossible to collect for individual
'sphere'/'prolate' etc. that haven't been chosen?
Maddy
---------------------------- Original Message ----------------------------
Subject: Re: Extracting results - eg sphere
From: "Edward d'Auvergne" <edward@xxxxxxxxxxxxx>
Date: Tue, June 14, 2011 10:17 am
To: "Maddy Strickland" <M.Strickland@xxxxxxxxxxxxx>
"Michael Bieri" <michael.bieri@xxxxxxxxxxxxx>
Cc: relax-users@xxxxxxx
--------------------------------------------------------------------------
Hi Maddy,
It should be possible, but you may have to manually modify your
extraction scripts. All of the results files are saved, so all of the
data is there. I'm assuming you'd like to compare the different
diffusion tensor results, is that correct? You will need to choose
which file you look at. Just look through the directories and pick
the final round for each tensor, and go into the 'opt' directory. The
results.bz2 file in that directory will be the one you want. Maybe
Michael can help with the modification of his script, if you are
having troubles.
Regards,
Edward
On 9 June 2011 13:03, Maddy Strickland <M.Strickland@xxxxxxxxxxxxx> wrote:
Hello everyone,
I was wondering if there was a way to extract results, say just from the
spherical folder or just from the ellipsoid folder for example, displayed
as s2.txt, rex.txt etc. like with the final data extraction script, but
for a different model than is selected by the program?
Madeleine Strickland
MCJC Group
N317, School of Chemistry, Bristol University
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Madeleine Strickland
MCJC Group
N317, School of Chemistry, Bristol University
[Fwd: Re: Extracting results - eg sphere]