r5808 - /1.3/generic_fns/palmer.py -- April 16, 2008 - 22:24

Author: bugman
Date: Wed Apr 16 22:24:57 2008
New Revision: 5808

URL: http://svn.gna.org/viewcvs/relax?rev=5808&view=rev
Log:
Fix for extract() to handle residue misalignment between mfout and the relax 
data store.


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=5808&r1=5807&r2=5808&view=diff
==============================================================================
--- 1.3/generic_fns/palmer.py (original)
+++ 1.3/generic_fns/palmer.py Wed Apr 16 22:24:57 2008
@@ -527,9 +527,16 @@
 
     # Loop over the sequence.
     pos = 0
-    for spin in spin_loop(spin_id):
+    for spin, mol_name, res_num, res_name in spin_loop(spin_id, 
full_info=True):
         # Skip unselected residues.
         if not spin.select:
+            continue
+
+        # Get the residue number from the mfout file.
+        mfout_res_num = int(split(mfout_lines[s2_pos + pos])[0])
+
+        # Skip the spin if the residue doesn't match.
+        if mfout_res_num != res_num:
             continue
 
         # Test that the model has been set (needed to differentiate between 
te and ts).