r2752 - /branches/tensor_pdb/generic_fns/pdb.py -- November 05, 2006 - 10:47

Author: bugman
Date: Sun Nov  5 10:47:09 2006
New Revision: 2752

URL: http://svn.gna.org/viewcvs/relax?rev=2752&view=rev
Log:
Modified the 'self.write_pdb_file()' function to properly handle the HET 
records.


Modified:
    branches/tensor_pdb/generic_fns/pdb.py

Modified: branches/tensor_pdb/generic_fns/pdb.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/tensor_pdb/generic_fns/pdb.py?rev=2752&r1=2751&r2=2752&view=diff
==============================================================================
--- branches/tensor_pdb/generic_fns/pdb.py (original)
+++ branches/tensor_pdb/generic_fns/pdb.py Sun Nov  5 10:47:09 2006
@@ -1065,10 +1065,35 @@
         @return:        None
         """
 
-        # The HET record.
-        file.write("%-6s %3s  %1s%4s%1s  %5s     %-40s\n" % ('HET', 
res_name, chain_id, res_num, '', len(self.atomic_data), ''))
-
-        # The HETNAM record.
+        # The HET records.
+        ##################
+
+        # Get the data for the HET record.
+        het_data = []
+        for key in self.atomic_data:
+            # The residue number.
+            res_num = self.atomic_data[key][4]
+
+            # If the residue is already stored, increment the number of 
HETATM records and go to the next atom.
+            exists = 0
+            for i in xrange(len(het_data)):
+                if res_num == het_data[i, 2]:
+                    het_data[i, 3] = het_data[i, 3] + 1
+                    exists = 1
+            if exists:
+                continue
+
+            # Add the data (residue name, chain ID, residue number, number 
of atoms).
+            het_data.append([self.atomic_data[key][2], 
self.atomic_data[key][3], self.atomic_data[key][4], 1])
+
+        # Write the HET record.
+        for het in het_data:
+            file.write("%-6s %3s  %1s%4s%1s  %5s     %-40s\n" % ('HET', 
het[0], het[1], het[2], '', het[3], ''))
+
+
+        # The HETNAM records.
+        #####################
+
         file.write("%-6s  %2s %3s %-55s\n" % ('HETNAM', '', res_name, 
chemical_name))
 
         # Count the elements.