r8349 - /branches/multi_structure/generic_fns/structure/internal.py -- January 09, 2009 - 10:35

Author: bugman
Date: Fri Jan  9 10:35:50 2009
New Revision: 8349

URL: http://svn.gna.org/viewcvs/relax?rev=8349&view=rev
Log:
Wrote the internal structural object __parse_structs() method.

This is used to loop over the structures within a model or the whole PDB if 
no models exist.


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

Modified: branches/multi_structure/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/internal.py?rev=8349&r1=8348&r2=8349&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/internal.py (original)
+++ branches/multi_structure/generic_fns/structure/internal.py Fri Jan  9 
10:35:50 2009
@@ -521,6 +521,50 @@
 
         # Return the atomic info.
         return fields
+
+
+    def __parse_structs(self, records):
+        """Generator function for looping over the structures in the PDB 
records of a model.
+
+        @param records:     The list of PDB records for the model, or if no 
models exist the entire
+                            PDB file.
+        @type records:      list of str
+        @return:            The structure number and all the records for 
that structure.
+        @rtype:             tuple of int and list of str
+        """
+
+        # Check for empty records.
+        if records == []:
+            raise RelaxError, "There are no PDB records for this model."
+
+        print records
+
+        # Init.
+        struct_num = 1
+        struct_records = []
+
+        # Loop over the data.
+        for record in records:
+            # A structure termination record.
+            if search('^TER', record):
+                # Yield the info.
+                yield struct_num, struct_records
+
+                # Reset the records.
+                struct_records = []
+
+                # Increment the structure number.
+                struct_num = struct_num + 1
+
+                # Skip the rest of this loop.
+                continue
+
+            # Append the line as a record of the structure.
+            struct_records.append(record)
+
+        # If records is not empty then there is only a single structure, so 
yield the lot.
+        if len(struct_records):
+            yield struct_num, struct_records
 
 
     def __validate_data_arrays(self, struct):