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
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