search

google-code-export / nmrrestrntsgrid

Automatically exported from code.google.com/p/nmrrestrntsgrid
0 stars 0 forks source link

Reintroduce the filtering of a top 3 violations above 2.0 Ang. #265

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?
1. Look at violation reporting for 2kwx currently at:
http://restraintsgrid.bmrb.wisc.edu/NRG/MRGridServlet?db_username=wattos1&mrbloc
k_id=480984&pdb_id=2kwx&request_type=block

The following 2 are likely not interesting and may be removed:
       51 1 11 ILE MD  1 13 ILE HB  2.500 2.100 3.000 8.382 7.346 9.017 6.017 14 15  [******-******+*]  1 
       52 1 11 ILE MD  1 13 ILE QG  2.500     . 3.000 8.410 5.941 9.213 6.213 12 15  [**********-+***]  1 

Let's check if they really are but anywho put in the fix. This is related to 
issue 110 declared invalid before.

Original issue reported on code.google.com by jurge...@gmail.com on 7 Oct 2010 at 2:51

GoogleCodeExporter commented 9 years ago 
Looks like the authors were sure because HD1# is very specific:
assign (segid AN1 and resid 133 and name HD1#) (segid AN1 and resid 135 and 
name   HB) 2.60 0.50 0.50 !Cnoe 
assign (segid AN1 and resid 133 and name HD1#) (segid AN1 and resid 135 and 
name HG1#) 2.50 0.50 0.50 !Cnoe 
Must be a typo still.

Original comment by jurge...@gmail.com on 8 Oct 2010 at 9:11

GoogleCodeExporter commented 9 years ago 
Ok, I have the fix but will test first before committing. In order to test I 
need to update both ccpn and recoord I believe.

Original comment by jurge...@gmail.com on 8 Oct 2010 at 2:19

GoogleCodeExporter commented 9 years ago 
I have updated CCPN but am waiting for Alex's reply on getting Chris and I 
access to the EBI cvs for the recoord project.

Original comment by jurge...@gmail.com on 11 Oct 2010 at 11:26

GoogleCodeExporter commented 9 years ago 
Yes, I need to be able to test my changes because right now I only get 293/659 
restraints into DOCR for this entry. Most likely, I need to update RECOORD.

Original comment by jurge...@gmail.com on 11 Oct 2010 at 12:26

GoogleCodeExporter commented 9 years ago 
Nop, I had to update the presetDict.py from Chris. Did that manually, outside 
EBI archive, now this code fix tested fine.

Committed to r174 and wattos revissssion 139.

Chris, could you check for this entry with the new code? Cheers.

Original comment by jurge...@gmail.com on 11 Oct 2010 at 12:45

GoogleCodeExporter commented 9 years ago

Original comment by jurge...@gmail.com on 11 Oct 2010 at 1:04

GoogleCodeExporter commented 9 years ago 
[deleted comment]
GoogleCodeExporter commented 9 years ago 
Sorry guys, commented from wrong account. Still awaiting word from Gerard. Aleks

Original comment by agutma...@gmail.com on 15 Oct 2010 at 2:53

GoogleCodeExporter commented 9 years ago 
No problemo, glad we have this up again!
This issue is fixed when next week Chris has a chance to look at it.

Original comment by jurge...@gmail.com on 15 Oct 2010 at 7:35

GoogleCodeExporter commented 9 years ago 
fixed, long time ago probably

 _Distance_constraint_stats_list.Viol_max                      1.177

Original comment by jurge...@gmail.com on 24 Feb 2011 at 2:40

GoogleCodeExporter commented 9 years ago

Original comment by schulte....@gmail.com on 24 Feb 2011 at 6:41