r9747 - /1.3/generic_fns/mol_res_spin.py -- October 12, 2009 - 16:00

Author: bugman
Date: Mon Oct 12 16:00:39 2009
New Revision: 9747

URL: http://svn.gna.org/viewcvs/relax?rev=9747&view=rev
Log:
__linear_ave() is no longer a private function.


Modified:
    1.3/generic_fns/mol_res_spin.py

Modified: 1.3/generic_fns/mol_res_spin.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/mol_res_spin.py?rev=9747&r1=9746&r2=9747&view=diff
==============================================================================
--- 1.3/generic_fns/mol_res_spin.py (original)
+++ 1.3/generic_fns/mol_res_spin.py Mon Oct 12 16:00:39 2009
@@ -491,36 +491,6 @@
 
 
 
-def __linear_ave(positions):
-    """Perform linear averaging of the atomic positions.
-
-    @param positions:   The atomic positions.  The first index is that of 
the positions to be
-                        averaged over.  The second index is over the 
different models.  The last
-                        index is over the x, y, and z coordinates.
-    @type positions:    list of lists of numpy float arrays
-    @return:            The averaged positions as a list of vectors.
-    @rtype:             list of numpy float arrays
-    """
-
-    # Loop over the multiple models.
-    ave = []
-    for model_index in range(len(positions[0])):
-        # Append an empty vector.
-        ave.append(array([0.0, 0.0, 0.0]))
-
-        # Loop over the x, y, and z coordinates.
-        for coord_index in range(3):
-            # Loop over the atomic positions.
-            for atom_index in range(len(positions)):
-                ave[model_index][coord_index] = 
ave[model_index][coord_index] + 
positions[atom_index][model_index][coord_index]
-
-            # Average.
-            ave[model_index][coord_index] = ave[model_index][coord_index] / 
len(positions)
-
-    # Return the averaged positions.
-    return ave
-
-
 def copy_molecule(pipe_from=None, mol_from=None, pipe_to=None, mol_to=None):
     """Copy the contents of a molecule container to a new molecule.
 
@@ -955,7 +925,7 @@
     spin.averaging = averaging
     spin.members = members
     if averaging == 'linear':
-        spin.pos = __linear_ave(positions)
+        spin.pos = linear_ave(positions)
 
 
 def create_spin(spin_num=None, spin_name=None, res_num=None, res_name=None, 
mol_name=None):
@@ -1457,6 +1427,36 @@
 
         # Yield the molecule data container.
         yield mol
+
+
+def linear_ave(positions):
+    """Perform linear averaging of the atomic positions.
+
+    @param positions:   The atomic positions.  The first index is that of 
the positions to be
+                        averaged over.  The second index is over the 
different models.  The last
+                        index is over the x, y, and z coordinates.
+    @type positions:    list of lists of numpy float arrays
+    @return:            The averaged positions as a list of vectors.
+    @rtype:             list of numpy float arrays
+    """
+
+    # Loop over the multiple models.
+    ave = []
+    for model_index in range(len(positions[0])):
+        # Append an empty vector.
+        ave.append(array([0.0, 0.0, 0.0]))
+
+        # Loop over the x, y, and z coordinates.
+        for coord_index in range(3):
+            # Loop over the atomic positions.
+            for atom_index in range(len(positions)):
+                ave[model_index][coord_index] = 
ave[model_index][coord_index] + 
positions[atom_index][model_index][coord_index]
+
+            # Average.
+            ave[model_index][coord_index] = ave[model_index][coord_index] / 
len(positions)
+
+    # Return the averaged positions.
+    return ave
 
 
 def name_molecule(mol_id, name=None, force=False):