r9152 - /branches/frame_order/generic_fns/structure/internal.py -- June 25, 2009 - 15:24

Author: bugman
Date: Thu Jun 25 15:24:01 2009
New Revision: 9152

URL: http://svn.gna.org/viewcvs/relax?rev=9152&view=rev
Log:
Bug fixes for the write_pdb() method.

The Hetrogen section was failing with MC simulations.


Modified:
    branches/frame_order/generic_fns/structure/internal.py

Modified: branches/frame_order/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order/generic_fns/structure/internal.py?rev=9152&r1=9151&r2=9152&view=diff
==============================================================================
--- branches/frame_order/generic_fns/structure/internal.py (original)
+++ branches/frame_order/generic_fns/structure/internal.py Thu Jun 25 
15:24:01 2009
@@ -751,16 +751,16 @@
                         found = True
 
                         # The checks.
-                        if het_data_coll[i][1] != het_data[index][i][1]:
+                        if het_data_coll[j][1] != het_data[index][i][1]:
                             raise RelaxError, "The " + 
`het_data[index][i][1]` + " residue name of hetrogen " + 
`het_data[index][i][0]` + " " + het_data[index][i][1] + " of structure " + 
`index` + " does not match the " + `het_data_coll[j][1]` + " name of the 
previous structures."
 
-                        elif het_data_coll[i][2] != het_data[index][i][2]:
+                        elif het_data_coll[j][2] != het_data[index][i][2]:
                             raise RelaxError, "The hetrogen chain id " + 
`het_data[index][i][2]` + " does not match " + `het_data_coll[j][2]` + " of 
residue " + `het_data_coll[j][0]` + " " + het_data_coll[j][1] + " of the 
previous structures."
 
-                        elif het_data_coll[i][3] != het_data[index][i][3]:
+                        elif het_data_coll[j][3] != het_data[index][i][3]:
                             raise RelaxError, "The " + 
`het_data[index][i][3]` + " atoms of hetrogen " + `het_data_coll[j][0]` + " " 
+ het_data_coll[j][1] + " of structure " + `index` + " does not match the " + 
`het_data_coll[j][3]` + " of the previous structures."
 
-                        elif het_data_coll[i][4] != het_data[index][i][4]:
+                        elif het_data_coll[j][4] != het_data[index][i][4]:
                             raise RelaxError, "The atom counts " + 
`het_data[index][i][4]` +  " for the hetrogen residue " + 
`het_data_coll[j][0]` + " " + het_data_coll[j][1] + " of structure " + 
`index` + " do not match the counts " + `het_data_coll[j][4]` + " of the 
previous structures."
 
                 # If there is no match, add the new residue to the 
collective.