r4585 - /1.3/generic_fns/palmer.py -- January 10, 2008 - 14:35

Author: bugman
Date: Thu Jan 10 14:35:02 2008
New Revision: 4585

URL: http://svn.gna.org/viewcvs/relax?rev=4585&view=rev
Log:
Manually ported r4584 from the 1.2 line - the fix to bug #8997 
(https://gna.org/bugs/?8997).

The command used was:
svn merge -r4583:4584 svn+ssh://bugman@xxxxxxxxxxx/svn/relax/1.2

.....
  r4584 | bugman | 2008-01-10 14:30:10 +0100 (Thu, 10 Jan 2008) | 11 lines
  Changed paths:
     M /1.2/generic_fns/palmer.py

  Fix for bug #8997 (https://gna.org/bugs/index.php?8997).

  This bug was reported by Carl Diehl (carl dot diehl at bpc dot lu dot se).

  The problem was because of a change between relax versions 1.0 and 1.2.  
Previously the residue
  number was being searched for, but the changes used the absolute position 
to significantly speed up
  the code.  But the absolute positions are different in a Modelfree 'mfout' 
file if simulations are
  run.  The absolute position in this situation is now properly calculated 
and the test data attached
  to the bug report by Seb now works.
.....


Modified:
    1.3/generic_fns/palmer.py

Modified: 1.3/generic_fns/palmer.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/palmer.py?rev=4585&r1=4584&r2=4585&view=diff
==============================================================================
--- 1.3/generic_fns/palmer.py (original)
+++ 1.3/generic_fns/palmer.py Thu Jan 10 14:35:02 2008
@@ -583,8 +583,13 @@
                     data_rex_err = None
 
             # Get the chi-squared data.
-            row = split(self.mfout_lines[self.mfout_chi2_pos + pos])
-            data.chi2 = float(row[1])
+            if not sims:
+                row = split(self.mfout_lines[self.mfout_chi2_pos + pos])
+                data.chi2 = float(row[1])
+            else:
+                # The mfout chi2 position (with no sims) plus 2 (for the 
extra XML) plus the residue position times 22 (because of the simulated SSE 
rows).
+                row = split(self.mfout_lines[self.mfout_chi2_pos + 2 + 
22*pos])
+                data.chi2 = float(row[1])
 
             # Increment the residue position.
             pos = pos + 1