r18890 - /trunk/generic_fns/structure/internal.py -- March 19, 2013 - 17:07

Author: bugman
Date: Tue Mar 19 17:07:16 2013
New Revision: 18890

URL: http://svn.gna.org/viewcvs/relax?rev=18890&view=rev
Log:
Fix for the structure.write_pdb user function for the internal structural 
object.

Helix and sheet PDB record creation is now skipped if no helices or sheets 
are defined.


Modified:
    trunk/generic_fns/structure/internal.py

Modified: trunk/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/generic_fns/structure/internal.py?rev=18890&r1=18889&r2=18890&view=diff
==============================================================================
--- trunk/generic_fns/structure/internal.py (original)
+++ trunk/generic_fns/structure/internal.py Tue Mar 19 17:07:16 2013
@@ -2080,26 +2080,28 @@
         # The HELIX records.
         ####################
 
-        # Printout.
-        print("HELIX")
-
-        # Loop over and unpack the helix data.
-        index = 1
-        for helix_id, init_chain_id, init_res_name, init_seq_num, 
end_chain_id, end_res_name, end_seq_num, helix_class, length in self.helices:
-            pdb_write.helix(file, ser_num=index, helix_id=helix_id, 
init_chain_id=init_chain_id, init_res_name=init_res_name, 
init_seq_num=init_seq_num, end_chain_id=end_chain_id, 
end_res_name=end_res_name, end_seq_num=end_seq_num, helix_class=helix_class, 
length=length)
-            index += 1
+        if hasattr(self, 'helices') and len(self.helices):
+            # Printout.
+            print("HELIX")
+
+            # Loop over and unpack the helix data.
+            index = 1
+            for helix_id, init_chain_id, init_res_name, init_seq_num, 
end_chain_id, end_res_name, end_seq_num, helix_class, length in self.helices:
+                pdb_write.helix(file, ser_num=index, helix_id=helix_id, 
init_chain_id=init_chain_id, init_res_name=init_res_name, 
init_seq_num=init_seq_num, end_chain_id=end_chain_id, 
end_res_name=end_res_name, end_seq_num=end_seq_num, helix_class=helix_class, 
length=length)
+                index += 1
 
         # The SHEET records.
         ####################
 
-        # Printout.
-        print("SHEET")
-
-        # Loop over and unpack the helix data.
-        index = 1
-        for strand, sheet_id, num_strands, init_res_name, init_chain_id, 
init_seq_num, init_icode, end_res_name, end_chain_id, end_seq_num, end_icode, 
sense, cur_atom, cur_res_name, cur_chain_id, cur_res_seq, cur_icode, 
prev_atom, prev_res_name, prev_chain_id, prev_res_seq, prev_icode in 
self.sheets:
-            pdb_write.sheet(file, strand=strand, sheet_id=sheet_id, 
num_strands=num_strands, init_res_name=init_res_name, 
init_chain_id=init_chain_id, init_seq_num=init_seq_num, 
init_icode=init_icode, end_res_name=end_res_name, end_chain_id=end_chain_id, 
end_seq_num=end_seq_num, end_icode=end_icode, sense=sense, cur_atom=cur_atom, 
cur_res_name=cur_res_name, cur_chain_id=cur_chain_id, 
cur_res_seq=cur_res_seq, cur_icode=cur_icode, prev_atom=prev_atom, 
prev_res_name=prev_res_name, prev_chain_id=prev_chain_id, 
prev_res_seq=prev_res_seq, prev_icode=prev_icode)
-            index += 1
+        if hasattr(self, 'sheets') and len(self.sheets):
+            # Printout.
+            print("SHEET")
+
+            # Loop over and unpack the helix data.
+            index = 1
+            for strand, sheet_id, num_strands, init_res_name, init_chain_id, 
init_seq_num, init_icode, end_res_name, end_chain_id, end_seq_num, end_icode, 
sense, cur_atom, cur_res_name, cur_chain_id, cur_res_seq, cur_icode, 
prev_atom, prev_res_name, prev_chain_id, prev_res_seq, prev_icode in 
self.sheets:
+                pdb_write.sheet(file, strand=strand, sheet_id=sheet_id, 
num_strands=num_strands, init_res_name=init_res_name, 
init_chain_id=init_chain_id, init_seq_num=init_seq_num, 
init_icode=init_icode, end_res_name=end_res_name, end_chain_id=end_chain_id, 
end_seq_num=end_seq_num, end_icode=end_icode, sense=sense, cur_atom=cur_atom, 
cur_res_name=cur_res_name, cur_chain_id=cur_chain_id, 
cur_res_seq=cur_res_seq, cur_icode=cur_icode, prev_atom=prev_atom, 
prev_res_name=prev_res_name, prev_chain_id=prev_chain_id, 
prev_res_seq=prev_res_seq, prev_icode=prev_icode)
+                index += 1
 
 
         ######################