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Missing PC values #221

Closed GoogleCodeExporter closed 8 years ago

GoogleCodeExporter commented 8 years ago 
Cing/cingSummaryDict.xml is for externe users like Charles Schwieters with 
xplor and you...

Looks like we didn't fill it in yet. I bet there's a bug. It's not in:
http://nmr.cmbi.ru.nl/NRG-CING/data/br/1brv/1brv.cing/1brv/Cing/cingSummaryDict.
xml

I've actually done much work recently, uncommitted. That puts in more procheck 
data into cing.

Original issue reported on code.google.com by jurge...@gmail.com on 19 Jan 2010 at 3:23

GoogleCodeExporter commented 8 years ago 
Fixed in r720

Was a tiny bug in code:
            project.molecule.has_key('summary')
->
            project.molecule.procheck.has_key('summary')

Also checked whatif part.

Note that we don't have a full procheck_nmr output. Our version only gets the 
output with the last couple of 
lines truncated like below. So, no g factors yet. I'm setting up some averaging 
myself.

 +----------<<<  P  R  O  C  H  E  C  K     S  U  M  M  A  R  Y  >>>----------+
 |                                                                            |
 | 1brv_1model_***.rin   0.0                                      19 residues |
 |                                                                            |
 | Ramachandran plot:   93.3% core    6.7% allow    0.0% gener    0.0% disall |
 |                                                                            |
 | All Ramachandrans:    0 labelled residues (out of  17)                     |
 | Chi1-chi2 plots:      0 labelled residues (out of  12)                     |

Original comment by jurge...@gmail.com on 8 Feb 2010 at 12:45