r8503 - in /branches/multi_structure/generic_fns/structure: api_base.py internal.py -- January 19, 2009 - 11:00

Author: bugman
Date: Mon Jan 19 11:00:55 2009
New Revision: 8503

URL: http://svn.gna.org/viewcvs/relax?rev=8503&view=rev
Log:
Redesigned add_molecule().  The method now is one line long!!!


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

Modified: branches/multi_structure/generic_fns/structure/api_base.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/multi_structure/generic_fns/structure/api_base.py?rev=8503&r1=8502&r2=8503&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/api_base.py (original)
+++ branches/multi_structure/generic_fns/structure/api_base.py Mon Jan 19 
11:00:55 2009
@@ -62,19 +62,13 @@
         self.structural_data = ModelList()
 
 
-    def add_molecule(self, name=None, model=None, file=None, path=None, 
str=None):
+    def add_molecule(self, name=None, model=None):
         """Prototype method stub for adding the given molecule to the store.
 
         @keyword name:          The molecule identification string.
         @type name:             str
         @keyword model:         The number of the model to add the molecule 
to.
         @type model:            int or None
-        @keyword file:          The name of the file containing the molecule.
-        @type file:             str
-        @keyword path:          The optional path where the file is located.
-        @type path:             str
-        @keyword str:           The molecule object, containing the 
structural data.
-        @type str:              class instance
         """
 
         # Raise the error.

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=8503&r1=8502&r2=8503&view=diff
==============================================================================
--- branches/multi_structure/generic_fns/structure/internal.py (original)
+++ branches/multi_structure/generic_fns/structure/internal.py Mon Jan 19 
11:00:55 2009
@@ -53,64 +53,17 @@
     id = 'internal'
 
 
-    def add_molecule(self, name=None, model=None, file=None, path=None, 
str=None):
-        """Add the given structure to the store.
-
-        @keyword name:          The structural identifier.
+    def add_molecule(self, name=None, model=None):
+        """Add a new molecule to the store.
+
+        @keyword name:          The molecule identifier string.
         @type name:             str
         @keyword model:         The number of the model to add the molecule 
to.
         @type model:            int or None
-        @keyword file:          The name of the file containing the 
structure.
-        @type file:             str
-        @keyword path:          The optional path where the file is located.
-        @type path:             str
-        @keyword str:           The object containing the structural data.
-        @type str:              Structure_container instance
-        """
-
-        # Get the model.
-        model_cont = self.get_model(model)
-
-        # Check that the name does not already exist.
-
-        # Some checks.
-        if model != None:
-            # Index check.
-            if struct_index >= self.num:
-                raise RelaxError, "The structure index of " + `struct_index` 
+ " cannot be more than the total number of structures of " + `self.num` + "."
-
-            # ID check.
-            if name != self.name[struct_index]:
-                raise RelaxError, "The ID names " + `name` + " and " + 
`self.name[struct_index]` + " do not match."
-
-            # Model.
-            if model != self.model[struct_index]:
-                raise RelaxError, "The models " + `model` + " and " + 
`self.model[struct_index]` + " do not match."
-
-            # File name.
-            if file != self.file[struct_index]:
-                raise RelaxError, "The file names of " + `file` + " and " + 
`self.file[struct_index]` + " do not match."
-
-        # Initialise.
-        else:
-            self.num = self.num + 1
-            self.name.append(name)
-            self.model.append(model)
-            self.file.append(file)
-            self.path.append(path)
-
-        # Initialise the structural object if not provided.
-        if str == None:
-            str = Structure_container()
-
-        # Add the structural data.
-        if struct_index != None:
-            if struct_index >= len(self.structural_data):
-                self.structural_data.append(str)
-            else:
-                self.structural_data[struct_index] = str
-        else:
-            self.structural_data.append(str)
+        """
+
+        # Create the structural data data structures.
+        self.pack_structs([[MolContainer()]], orig_model_num=[model], 
set_mol_name=[name])
 
 
     def __bonded_atom(self, attached_atom, index, struct_index):