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
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