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jakesylvestre / cing

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D1D2 check not ok #248

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago 
What steps will reproduce the problem?
1. When running multiple entries in one interpreter I get:
ERROR: chk 1 ssType   res       <Residue ASN1> mdl 0 a2   100.52 a1   302.93 
c_av       22 c_sd       21 ck       14 zk    -0.41 h-        0 h+      100 z-  
  -1.08 z+     3.75 hisMax != maxHist:       78      100
ERROR: chk 0 ssType   res       <Residue ALA2> mdl 0 a2   -24.48 a1   104.80 
c_av       62 c_sd       54 ck        0 zk    -1.14 h-        0 h+      100 z-  
  -1.14 z+     0.70 hisMax != maxHist:      180      100
ERROR: chk 0 ssType   res       <Residue PHE3> mdl 0 a2  -172.83 a1  -105.17 
c_av       10 c_sd        8 ck        0 zk    -1.32 h-        0 h+      100 z-  
  -1.32 z+    11.45 hisMax != maxHist:       30      100
ERROR: chk 1 ssType   res       <Residue PHE3> mdl 0 a2    88.29 a1   301.94 
c_av       18 c_sd       15 ck       21 zk     0.20 h-        0 h+      100 z-  
  -1.15 z+     5.38 hisMax != maxHist:       54      100
ERROR: chk 1 ssType   res       <Residue THR4> mdl 0 a2   175.47 a1   298.54 
c_av        9 c_sd        7 ck       10 zk     0.11 h-        0 h+      100 z-  
  -1.29 z+    12.54 hisMax != maxHist:       22      100

What is the expected output? What do you see instead?
The check is ok when running the exact same entry once without being preceded 
by other entries.
==> validateRestraints, output to 
tightTurn_IIb.cing/pdbtightTurn_IIb/Cing/restraints.txt
DEBUG: chk 1 ssType   res       <Residue ASN1> mdl 0 a2   100.52 a1   302.93 
c_av       22 c_sd       21 ck       11 zk    -0.56 h-        0 h+       78 z-  
  -1.08 z+     2.69
DEBUG: chk 0 ssType   res       <Residue ALA2> mdl 0 a2   -24.48 a1   104.80 
c_av       62 c_sd       54 ck        0 zk    -1.14 h-        0 h+      180 z-  
  -1.14 z+     2.17
DEBUG: chk 0 ssType   res       <Residue PHE3> mdl 0 a2  -172.83 a1  -105.17 
c_av       10 c_sd        8 ck        0 zk    -1.32 h-        0 h+       30 z-  
  -1.32 z+     2.51
DEBUG: chk 1 ssType   res       <Residue PHE3> mdl 0 a2    88.29 a1   301.94 
c_av       18 c_sd       15 ck       11 zk    -0.42 h-        0 h+       54 z-  
  -1.15 z+     2.38
DEBUG: chk 1 ssType   res       <Residue THR4> mdl 0 a2   175.47 a1   298.54 
c_av        9 c_sd        7 ck        2 zk    -0.98 h-        0 h+       22 z-  
  -1.29 z+     1.75

Original issue reported on code.google.com by jurge...@gmail.com on 7 Jun 2010 at 2:29

GoogleCodeExporter commented 9 years ago 
Histogram was normalized in-place before plotting which results in counts that 
are off only if multiple entries are run in one python interpreter; not in 
NRG-CING even. This is because plotting is done after all counts are gathered.

Fixed in r792.

Original comment by jurge...@gmail.com on 9 Jun 2010 at 11:45