r15223 - /1.3/generic_fns/mol_res_spin.py -- January 24, 2012 - 14:58

Author: bugman
Date: Tue Jan 24 14:58:21 2012
New Revision: 15223

URL: http://svn.gna.org/viewcvs/relax?rev=15223&view=rev
Log:
Significant speed ups of the return_spin() and return_residue() functions.

This change to the generic_fns.mol_res_spin functions cuts the system tests 
from ~8 min to ~7 min on
my laptop.  The support for multiple spin selections has been dropped as this 
additional flexibility
is not being used anyway.


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=15223&r1=15222&r2=15223&view=diff
==============================================================================
--- 1.3/generic_fns/mol_res_spin.py (original)
+++ 1.3/generic_fns/mol_res_spin.py Tue Jan 24 14:58:21 2012
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2003-2004, 2006-2011 Edward d'Auvergne                       
 #
+# Copyright (C) 2003-2012 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax.                                    
 #
 #                                                                            
 #
@@ -2233,10 +2233,14 @@
     res_num = 0
     res_container = None
     for mol in dp.mol:
+        # Skip the molecule if there is no match to the selection.
+        if mol not in select_obj:
+            continue
+
         # Loop over the residues.
         for res in mol.res:
             # Skip the residue if there is no match to the selection.
-            if (mol, res) not in select_obj:
+            if res not in select_obj:
                 continue
 
             # Store the residue container.
@@ -2256,21 +2260,16 @@
 def return_spin(selection=None, pipe=None, full_info=False):
     """Function for returning the spin data container of the given selection.
 
-    If more than one selection is given, then the boolean AND operation will 
be used to pull out the
-    spin.
-
-    @param selection:   The spin selection identifier(s).
-    @type selection:    str or list of str
+    If more than one selection is given, then the boolean AND operation will 
be used to pull out the spin.
+
+    @param selection:   The spin selection identifier.
+    @type selection:    str
     @param pipe:        The data pipe containing the spin.  Defaults to the 
current data pipe.
     @type pipe:         str
-    @param full_info:   A flag specifying if the amount of information to be 
returned.  If false,
-                        only the data container is returned.  If true, the 
molecule name, residue
-                        number, and residue name is additionally returned.
+    @param full_info:   A flag specifying if the amount of information to be 
returned.  If false, only the data container is returned.  If true, the 
molecule name, residue number, and residue name is additionally returned.
     @type full_info:    boolean
-    @return:            The spin system specific data container and, if 
full_info=True, the molecule
-                        name, residue number, and residue name.
-    @rtype:             instance of the SpinContainer class.  If 
full_info=True, the type is the
-                        tuple (SpinContainer, str, int, str).
+    @return:            The spin system specific data container and, if 
full_info=True, the molecule name, residue number, and residue name.
+    @rtype:             instance of the SpinContainer class.  If 
full_info=True, the type is the tuple (SpinContainer, str, int, str).
     """
 
     # Handle Unicode.
@@ -2281,34 +2280,31 @@
     if pipe == None:
         pipe = pipes.cdp_name()
 
-    # Test the data pipe.
-    pipes.test(pipe)
-
     # Get the data pipe.
     dp = pipes.get_pipe(pipe)
 
     # Parse the selection string.
-    if isinstance(selection, str):
-        selection = [selection]
-    select_obj = []
-    for i in range(len(selection)):
-        select_obj.append(Selection(selection[i]))
+    select_obj = Selection(selection)
 
     # Loop over the molecules.
     spin = None
     spin_num = 0
     spin_container = None
     for mol in dp.mol:
+        # Skip the molecule if there is no match to the selection.
+        if mol not in select_obj:
+            continue
+
         # Loop over the residues.
         for res in mol.res:
+            # Skip the residue if there is no match to the selection.
+            if res not in select_obj:
+                continue
+
             # Loop over the spins.
             for spin in res.spin:
                 # Skip the spin if there is no match to the selection.
-                skip = False
-                for i in range(len(selection)):
-                    if (mol, res, spin) not in select_obj[i]:
-                        skip = True
-                if skip:
+                if spin not in select_obj:
                     continue
 
                 # Store all containers.