Hi Martin,
Thanks for the bug report - the attached files were incredibly useful
for creating a system test and solving the issue. Cheers! I'll now
go ahead and release relax 3.1.5 as this bug is rather fatal for most
users performing an NOE analysis!
Regards,
Edward
On 4 February 2014 15:01, Martin Ballaschk
<NO-REPLY.INVALID-ADDRESS@xxxxxxx> wrote:
URL:
<http://gna.org/bugs/?21591>
Summary: Hetero NOE calculation fails (trunk: r22114)
Project: relax
Submitted by: mab
Submitted on: Tue 04 Feb 2014 02:01:13 PM GMT
Category: relax's source code
Severity: 3 - Normal
Priority: 5 - Normal
Status: None
Assigned to: None
Originator Name:
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Release: Repository: trunk
Operating System: All systems
_______________________________________________________
Details:
Hi Edward,
I noticed that the NOE is not calculated anymore in the latest relax version
(I just checked out r22114). The noe.out file consists only of "None"
values.
Relax warns:
relax> calc(verbosity=1)
Over-fit spin deselection:
RelaxWarning: The spin '#XYZ_mol1:120@N' has been deselected because of
insufficient data.
But I'm not sure why it deselects every residue and what the criterion is to
deselect any residue.
The relax 2.2.4 I keep around in case of an issue with a new release
calculates it correctly, my guess is that this is also true for earlier 3.x
versions.
I attached a minimal dataset with the standard calculation procedure for
calculation of non-replicated spectra with error estimation from baseplane
RMSD.
Cheers!
_______________________________________________________
File Attachments:
-------------------------------------------------------
Date: Tue 04 Feb 2014 02:01:13 PM GMT Name: noe.test.zip Size: 4kB By:
mab
<http://gna.org/bugs/download.php?file_id=19958>
_______________________________________________________
Reply to this item at:
<http://gna.org/bugs/?21591>
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Re: [bug #21591] Hetero NOE calculation fails (trunk: r22114)