r5580 - /1.3/generic_fns/structure/scientific.py -- April 11, 2008 - 14:38

Author: bugman
Date: Fri Apr 11 14:38:17 2008
New Revision: 5580

URL: http://svn.gna.org/viewcvs/relax?rev=5580&view=rev
Log:
Improvements to the Scientific Python structural object atom_loop() method.

Multiple molecules of different types are now simultaneously supported.


Modified:
    1.3/generic_fns/structure/scientific.py

Modified: 1.3/generic_fns/structure/scientific.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/scientific.py?rev=5580&r1=5579&r2=5580&view=diff
==============================================================================
--- 1.3/generic_fns/structure/scientific.py (original)
+++ 1.3/generic_fns/structure/scientific.py Fri Apr 11 14:38:17 2008
@@ -89,24 +89,30 @@
 
         # Loop over the loaded structures.
         for struct in self.structural_data:
+            # Initialise an array of individual structures from each element 
of self.structural_data.
+            comps = []
+            molecule = []
+
             # Protein.
             if struct.peptide_chains:
-                chains = struct.peptide_chains
-                molecule = 'protein'
+                for chain in struct.peptide_chains:
+                    comps.append(chain)
+                    molecule.append('protein')
 
             # RNA/DNA.
             elif struct.nucleotide_chains:
-                chains = struct.nucleotide_chains
-                molecule = 'nucleic acid'
-
-            # We have a problem!
+                for chain in struct.nucleotide_chains:
+                    comps.append(chain)
+                    molecule.append('nucleic acid')
+
+            # Other molecules.
             else:
-                raise RelaxNoPdbChainError
-
-            # Loop over the chains (each of which will be treated as a new 
molecule).
-            for chain in chains:
+                pass  # for now.
+
+            # Loop over each individual molecules.
+            for mol in comps:
                 # The molecule name.
-                if chain.chain_id:
+                if mol.chain_id:
                     mol_name = chain.chain_id
                 elif chain.segment_id:
                     mol_name = chain.segment_id