r4584 - /1.2/generic_fns/palmer.py -- January 10, 2008 - 14:30

Author: bugman
Date: Thu Jan 10 14:30:10 2008
New Revision: 4584

URL: http://svn.gna.org/viewcvs/relax?rev=4584&view=rev
Log:
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:
    1.2/generic_fns/palmer.py

Modified: 1.2/generic_fns/palmer.py
URL: 
http://svn.gna.org/viewcvs/relax/1.2/generic_fns/palmer.py?rev=4584&r1=4583&r2=4584&view=diff
==============================================================================
--- 1.2/generic_fns/palmer.py (original)
+++ 1.2/generic_fns/palmer.py Thu Jan 10 14:30:10 2008
@@ -574,8 +574,13 @@
                     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