bugrelax - Bugs: bug #20683, relaxerror in...

 
 
Show feedback again

bug #20683: relaxerror in dauvergne_protocol.py - relaxation rates of infinity and NaN from the Bruker Dynamics Centre.

Submitted by:  None
Submitted on:  Fri 29 Mar 2013 05:07:38 PM UTC  
 
Category: relax's source codeSpecific analysis category: None
Priority: 5 - NormalSeverity: 3 - Normal
Status: FixedAssigned to: Edward d Auvergne <bugman>
Originator Name: Originator Email: -unavailable-
Open/Closed: ClosedRelease: 2.2.5
Operating System: All systems

Add a New Comment (Rich MarkupRich Markup):
   

You are not logged in

Please log in, so followups can be emailed to you.

 

Tue 02 Apr 2013 10:34:40 AM UTC, SVN revision 19303:

Merged revisions 19302 via svnmerge from
svn+ssh://bugman@svn.gna.org/svn/relax/trunk

........
r19302 | bugman | 2013-04-02 12:34:05 +0200 (Tue, 02 Apr 2013) | 8 lines

Fix for bug #20683 (https://gna.org/bugs/?20683) - the infinite and NaN data in Bruker DC files.

This was reported by Mengjun Xue .

The model-free specific overfit_deselect() method now checks for infinite relaxation data and
deselects the spin if such data is encountered.
........

(Browse SVN revision 19303)

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Tue 02 Apr 2013 10:34:05 AM UTC, SVN revision 19302:

Fix for bug #20683 (https://gna.org/bugs/?20683) - the infinite and NaN data in Bruker DC files.

This was reported by Mengjun Xue .

The model-free specific overfit_deselect() method now checks for infinite relaxation data and
deselects the spin if such data is encountered.

(Browse SVN revision 19302)

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Tue 02 Apr 2013 10:26:46 AM UTC, SVN revision 19301:

Merged revisions 19299 via svnmerge from
svn+ssh://bugman@svn.gna.org/svn/relax/trunk

........
r19299 | bugman | 2013-04-02 12:26:19 +0200 (Tue, 02 Apr 2013) | 8 lines

Created the Mf.test_bug_20683_bdc_inf_values system test.

This is for catching bug #20683 (https://gna.org/bugs/?20683) reported by Mengjun Xue xue att mailbox dott tu-berlin dot de>.

The problem is due to infinite and NaN values in the Bruker Dynamics Centre file.
........

(Browse SVN revision 19301)

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Tue 02 Apr 2013 10:26:19 AM UTC, SVN revision 19299:

Created the Mf.test_bug_20683_bdc_inf_values system test.

This is for catching bug #20683 (https://gna.org/bugs/?20683) reported by Mengjun Xue xue att mailbox dott tu-berlin dot de>.

The problem is due to infinite and NaN values in the Bruker Dynamics Centre file.

(Browse SVN revision 19299)

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Tue 02 Apr 2013 10:10:34 AM UTC, comment #1:

The problem is that these Bruker Dynamics Centre files containing many values of 'Infinity' and 'NaN'. This is killing relax.

Edward d Auvergne <bugman>
Project AdministratorIn charge of this item.
Fri 29 Mar 2013 05:07:38 PM UTC, original submission:

Hi Edward,

I am using dauvergne_protocol.py to analyse my nmr data (500 MHz and 700 MHz)under relax 2.2.5, the program run smoothly at beginning, which has been ran overnight, but the program stopped at RelaxError:The invalid chi-squared floating point value of NaN (Not a Number) as occurred. Could you please tell what is the problem? Please find attached files. Thank you.

Regards,

Mengjun

Anonymous

 

(Note: upload size limit is set to 1024 kB, after insertion of the required escape characters.)

Attach File(s):
   
   
Comment:
   

Attached Files
file #17601:  log dauvergne_protocol added by None (705kB - application/octet-stream)
file #17597:  NOE dhp 500.txt added by None (25kB - text/plain)
file #17598:  NOE dhp 700.txt added by None (25kB - text/plain)
file #17599:  T2 dhp 500.txt added by None (68kB - text/plain)
file #17600:  T2 dhp 700.txt added by None (68kB - text/plain)
file #17593:  2QFK_MONOMERHabc5.pdb added by None (283kB - chemical/x-pdb)
file #17594:  dauvergne_protocol.py added by None (12kB - text/plain)
file #17595:  T1 dhp 500.txt added by None (62kB - text/plain)
file #17596:  T1 dhp 700.txt added by None (75kB - text/plain)

 

Depends on the following items: None found

Items that depend on this one: None found

 

Carbon-Copy List
  • -unavailable- added by bugman (Updated the item)
  • -unavailable- added by None (Submitted the item)
  •  

    Do you think this task is very important?
    If so, you can click here to add your encouragement to it.
    This task has 0 encouragements so far.

    Only logged-in users can vote.

     

    Please enter the title of George Orwell's famous dystopian book (it's a date):

     

     

    Follow 17 latest changes.

    Date Changed By Updated Field Previous Value => Replaced By
    Tue 02 Apr 2013 10:35:07 AM UTCbugmanStatusConfirmed=>Fixed
      Open/ClosedOpen=>Closed
      Summaryrelaxerror in dauvergne_protocol.py - relaxation rates of infinity from the Bruker Dynamics Centre.=>relaxerror in dauvergne_protocol.py - relaxation rates of infinity and NaN from the Bruker Dynamics Centre.
    Tue 02 Apr 2013 10:10:34 AM UTCbugmanCategoryrelax sample scripts=>relax's source code
      StatusNone=>Confirmed
      Operating SystemMicrosoft Windows=>All systems
      Summaryrelaxerror in dauvergne_protocol.py=>relaxerror in dauvergne_protocol.py - relaxation rates of infinity from the Bruker Dynamics Centre.
    Tue 02 Apr 2013 10:00:35 AM UTCbugmanAssigned toNone=>bugman
    Fri 29 Mar 2013 05:11:50 PM UTCNoneAttached File-=>Added log dauvergne_protocol, #17601
    Fri 29 Mar 2013 05:09:56 PM UTCNoneAttached File-=>Added NOE dhp 500.txt, #17597
      Attached File-=>Added NOE dhp 700.txt, #17598
      Attached File-=>Added T2 dhp 500.txt, #17599
      Attached File-=>Added T2 dhp 700.txt, #17600
    Fri 29 Mar 2013 05:07:38 PM UTCNoneAttached File-=>Added 2QFK_MONOMERHabc5.pdb, #17593
      Attached File-=>Added dauvergne_protocol.py, #17594
      Attached File-=>Added T1 dhp 500.txt, #17595
      Attached File-=>Added T1 dhp 700.txt, #17596
    Show feedback again

    Back to the top


    Powered by Savane 3.1-cleanup