r6724 - /branches/rdc_analysis/generic_fns/structure/internal.py -- July 05, 2008 - 03:38

Author: bugman
Date: Sat Jul  5 03:38:39 2008
New Revision: 6724

URL: http://svn.gna.org/viewcvs/relax?rev=6724&view=rev
Log:
Split the PDB creation code into the hetrogen and coordinate sections.


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=6724&r1=6723&r2=6724&view=diff
==============================================================================
--- branches/rdc_analysis/generic_fns/structure/internal.py (original)
+++ branches/rdc_analysis/generic_fns/structure/internal.py Sat Jul  5 
03:38:39 2008
@@ -702,6 +702,10 @@
         file.write("REMARK  40 CREATED BY RELAX (HTTP://NMR-RELAX.COM)\n")
         num_remark = 2
 
+
+        # Hetrogen section.
+        ###################
+
         # Loop over the structures.
         for index in xrange(len(self.structural_data)):
             # Skip non-matching structures.
@@ -816,6 +820,19 @@
 
                 # The FORMUL record (chemical formula).
                 file.write("%-6s  %2s  %3s %2s%1s%-51s\n" % ('FORMUL', 
het[0], het[1], '', '', formula))
+
+
+        # Coordinate section.
+        #####################
+
+        # Loop over the structures.
+        for index in xrange(len(self.structural_data)):
+            # Skip non-matching structures.
+            if struct_index != None and struct_index != index:
+                continue
+
+            # Alias the structure container.
+            struct = self.structural_data[index]
 
 
             # MODEL record, for multiple structures.