[bug #21591] Hetero NOE calculation fails (trunk: r22114) -- February 04, 2014 - 15:01

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>

_______________________________________________
  Message sent via/by Gna!
  http://gna.org/