r16860 - in /branches/interatomic/generic_fns: __init__.py interatomic.py -- June 11, 2012 - 20:47

Author: bugman
Date: Mon Jun 11 20:47:41 2012
New Revision: 16860

URL: http://svn.gna.org/viewcvs/relax?rev=16860&view=rev
Log:
Created the generic_fns.interatomic module and added the return_container() 
method.


Added:
    branches/interatomic/generic_fns/interatomic.py
Modified:
    branches/interatomic/generic_fns/__init__.py

Modified: branches/interatomic/generic_fns/__init__.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/__init__.py?rev=16860&r1=16859&r2=16860&view=diff
==============================================================================
--- branches/interatomic/generic_fns/__init__.py (original)
+++ branches/interatomic/generic_fns/__init__.py Mon Jun 11 20:47:41 2012
@@ -33,6 +33,7 @@
             'frame_order',
             'frq',
             'grace',
+            'interatomic',
             'minimise',
             'model_selection',
             'mol_res_spin',

Added: branches/interatomic/generic_fns/interatomic.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/interatomic.py?rev=16860&view=auto
==============================================================================
--- branches/interatomic/generic_fns/interatomic.py (added)
+++ branches/interatomic/generic_fns/interatomic.py Mon Jun 11 20:47:41 2012
@@ -1,0 +1,60 @@
+###############################################################################
+#                                                                            
 #
+# Copyright (C) 2012 Edward d'Auvergne                                       
 #
+#                                                                            
 #
+# This file is part of the program relax.                                    
 #
+#                                                                            
 #
+# relax is free software; you can redistribute it and/or modify              
 #
+# it under the terms of the GNU General Public License as published by       
 #
+# the Free Software Foundation; either version 2 of the License, or          
 #
+# (at your option) any later version.                                        
 #
+#                                                                            
 #
+# relax is distributed in the hope that it will be useful,                   
 #
+# but WITHOUT ANY WARRANTY; without even the implied warranty of             
 #
+# MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the              
 #
+# GNU General Public License for more details.                               
 #
+#                                                                            
 #
+# You should have received a copy of the GNU General Public License          
 #
+# along with relax; if not, write to the Free Software                       
 #
+# Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA  02111-1307  USA  
 #
+#                                                                            
 #
+###############################################################################
+
+# Module docstring.
+"""Module for the manipulation of the interatomic data structures in the 
relax data store."""
+
+# relax module imports.
+from generic_fns import pipes
+
+
+def return_container(spin_id1=None, spin_id2=None, pipe=None):
+    """Return the interatomic data container for the two spins.
+
+    @keyword spin_id1:  The spin ID string of the first atom.
+    @type spin_id1:     str
+    @keyword spin_id2:  The spin ID string of the first atom.
+    @type spin_id2:     str
+    @keyword pipe:      The data pipe holding the container.  Defaults to 
the current data pipe.
+    @type pipe:         str or None
+    @return:            The interatomic data container, if it exists.
+    @rtype:             data.interatomic.InteratomContainer instance or None
+    """
+
+    # The data pipe.
+    if pipe == None:
+        pipe = pipes.cdp_name()
+
+    # Get the data pipe.
+    dp = pipes.get_pipe(pipe)
+
+    # No interatomic data.
+    if not hasattr(dp, 'interatomic'):
+        return None
+
+    # Loop over the data.
+    for i in range(len(dp.interatomic)):
+        if dp.interatomic[i].id_match(spin_id1, spin_id2):
+            return dp.interatomic[i]
+
+    # No container found.
+    return None