r8452 - /branches/multi_structure/generic_fns/structure/scientific.py -- January 15, 2009 - 10:17

Author: bugman
Date: Thu Jan 15 10:17:48 2009
New Revision: 8452

URL: http://svn.gna.org/viewcvs/relax?rev=8452&view=rev
Log:
The load_pdb() method now creates the set_mol_name structure.

Well, a new method is required in the API base class.


Modified:
    branches/multi_structure/generic_fns/structure/scientific.py

Modified: branches/multi_structure/generic_fns/structure/scientific.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/scientific.py?rev=8452&r1=8451&r2=8452&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/scientific.py (original)
+++ branches/multi_structure/generic_fns/structure/scientific.py Thu Jan 15 
10:17:48 2009
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2003-2008 Edward d'Auvergne                                  
 #
+# Copyright (C) 2003-2009 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax.                                    
 #
 #                                                                            
 #
@@ -596,8 +596,10 @@
                 del model
                 break
 
-            # Append an empty list to the molecule container structure for a 
new model.
+            # Append an empty list to the molecule container structure for a 
new model, set the molecule index, and initialise the target name structure.
             mol_conts.append([])
+            mol_index = 0
+            new_mol_name = []
 
             # Store the original model number.
             orig_model_num.append(model_num)
@@ -608,15 +610,36 @@
 
             # First add the peptide chains.
             for mol in model.peptide_chains:
+                # Append the molecule.
                 mol_conts[-1].append(mol)
+
+                # The molecule name.
+                self.target_mol_name(set=set_mol_name, target=new_mol_name, 
index=mol_index, mol_num=mol_index+1, file=file)
+
+                # Increment the molecule index.
+                mol_index = mol_index + 1
 
             # Then the nucleotide chains.
             for mol in model.nucleotide_chains:
+                # Append the molecule.
                 mol_conts[-1].append(mol)
+
+                # The molecule name.
+                self.target_mol_name(set=set_mol_name, target=new_mol_name, 
index=mol_index, mol_num=mol_index+1, file=file)
+
+                # Increment the molecule index.
+                mol_index = mol_index + 1
 
             # Finally all other molecules.
             for key in model.molecules.keys():
+                # Append the molecule.
                 mol_conts[-1].append(model.molecules[key])
+
+                # The molecule name.
+                self.target_mol_name(set=set_mol_name, target=new_mol_name, 
index=mol_index, mol_num=mol_index+1, file=file)
+
+                # Increment the molecule index.
+                mol_index = mol_index + 1
 
             # Increment the model counter.
             model_num = model_num + 1