r25385 - /trunk/lib/structure/mass.py -- August 28, 2014 - 16:19

Author: bugman
Date: Thu Aug 28 16:19:12 2014
New Revision: 25385

URL: http://svn.gna.org/viewcvs/relax?rev=25385&view=rev
Log:
Changed the operation of the lib.structure.mass.centre_of_mass() function.

Instead of using the lib.physical_constants.return_atomic_mass() function, 
the centre_of_mass()
function instead uses the lib.periodic_table.periodic_table.atomic_mass() 
method.  This is a huge
improvement in that the exact mass of absolutely all elements are taken into 
account.


Modified:
    trunk/lib/structure/mass.py

Modified: trunk/lib/structure/mass.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/mass.py?rev=25385&r1=25384&r2=25385&view=diff
==============================================================================
--- trunk/lib/structure/mass.py (original)
+++ trunk/lib/structure/mass.py Thu Aug 28 16:19:12 2014
@@ -1,6 +1,6 @@
 
###############################################################################
 #                                                                            
 #
-# Copyright (C) 2003-2013 Edward d'Auvergne                                  
 #
+# Copyright (C) 2003-2014 Edward d'Auvergne                                  
 #
 #                                                                            
 #
 # This file is part of the program relax (http://www.nmr-relax.com).         
 #
 #                                                                            
 #
@@ -24,7 +24,7 @@
 from warnings import warn
 
 # relax module imports.
-from lib.physical_constants import return_atomic_mass
+from lib.periodic_table import periodic_table
 from lib.errors import RelaxError
 from lib.warnings import RelaxWarning
 
@@ -57,7 +57,7 @@
     for i in range(len(pos)):
         # Atomic mass.
         try:
-            mass = return_atomic_mass(elements[i])
+            mass = periodic_table.atomic_mass(elements[i])
         except RelaxError:
             warn(RelaxWarning("Skipping the atom index %s as the element 
'%s' is unknown." % (i, elements[i])))