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])))
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