On Tue, Mar 10, 2009 at 7:16 PM, Sébastien Morin
<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
URL:
<http://gna.org/bugs/?13162>
Summary: Rex values in XML results file not in s-1
Project: relax
Submitted by: semor
Submitted on: Tuesday 03/10/2009 at 14:16
Category: relax's source code
Severity: 3 - Normal
Priority: 5 - Normal
Status: None
Privacy: Public
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Release: Repository: 1.3 line
Operating System: All systems
_______________________________________________________
Details:
Hi,
The Rex value exported in the XML results file is directly dumped from the
spin container and, hence, is the field independent value obtained from
sigma_ex = Rex / omega**2.
There are two ways this could corrected.
1.
The comment in the XML results file ("rex desc="Chemical exchange relaxation
(800 MHz)") could be changed so it is clear that the value is sigma_ex and
not Rex in s-1.
Instead of the text "800 MHz" in the brackets, this could be replaced
by "sigma_ex = Rex / omega**2".
2.
The results file could have the Rex value in s-1 associated to a specific
magnetic field so users can more easily think of the effect on the
experimental R2.
Unfortunately the ability to convert this value is missing from the
XML infrastructure. This will require much more work, and hence
option 1 might be best. But it is obvious from any of the results
files that all of the units (te, CSA, etc.) are wrong! The code is in
the return_data_desc() method of specific_fns/model_free/main.py, if
you would like to try to fix it.
Cheers,
Edward
Re: [bug #13162] Rex values in XML results file not in s-1