r6717 - /branches/rdc_analysis/generic_fns/structure/internal.py -- July 05, 2008 - 01:57

Author: bugman
Date: Sat Jul  5 01:57:38 2008
New Revision: 6717

URL: http://svn.gna.org/viewcvs/relax?rev=6717&view=rev
Log:
Fixed the creation of the CONECT record, really this time!


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

Modified: branches/rdc_analysis/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/generic_fns/structure/internal.py?rev=6717&r1=6716&r2=6717&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/internal.py (original)
+++ branches/rdc_analysis/generic_fns/structure/internal.py Sat Jul  5 
01:57:38 2008
@@ -895,8 +895,13 @@
 
                     # Generate the CONECT record and increment the counter.
                     if flush:
+                        # Convert the atom indecies to atom numbers.
+                        for k in range(4):
+                            if bonded[k] != '':
+                                bonded[k] = struct.atom_num[bonded[k]]
+
                         # Write the CONECT record.
-                        file.write("%-6s%5s%5s%5s%5s%5s%5s%5s%5s%5s%5s%5s\n" 
% ('CONECT', i+1, struct.atom_num[bonded[0]], struct.atom_num[bonded[1]], 
struct.atom_num[bonded[2]], struct.atom_num[bonded[3]], '', '', '', '', '', 
''))
+                        file.write("%-6s%5s%5s%5s%5s%5s%5s%5s%5s%5s%5s%5s\n" 
% ('CONECT', i+1, bonded[0], bonded[1], bonded[2], bonded[3], '', '', '', '', 
'', ''))
 
                         # Increment the CONECT record count.
                         connect_count = connect_count + 1