r7217 - in /1.3: generic_fns/structure/mass.py physical_constants.py -- August 21, 2008 - 15:59

Author: bugman
Date: Thu Aug 21 15:50:13 2008
New Revision: 7217

URL: http://svn.gna.org/viewcvs/relax?rev=7217&view=rev
Log:
Removed some debugging code.


Modified:
    1.3/generic_fns/structure/mass.py
    1.3/physical_constants.py

Modified: 1.3/generic_fns/structure/mass.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/mass.py?rev=7217&r1=7216&r2=7217&view=diff
==============================================================================
--- 1.3/generic_fns/structure/mass.py (original)
+++ 1.3/generic_fns/structure/mass.py Thu Aug 21 15:50:13 2008
@@ -60,7 +60,6 @@
 
     # Loop over all atoms.
     for mol_name, res_num, res_name, atom_num, atom_name, element, pos in 
cdp.structure.atom_loop(mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, atom_num_flag=True, atom_name_flag=True, 
element_flag=True, pos_flag=True):
-        print mol_name, res_num, res_name, atom_num, atom_name, element, pos
         # Get the corresponding molecule container.
         if mol_name == None:
             mol_cont = cdp.mol[0]

Modified: 1.3/physical_constants.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/physical_constants.py?rev=7217&r1=7216&r2=7217&view=diff
==============================================================================
--- 1.3/physical_constants.py (original)
+++ 1.3/physical_constants.py Thu Aug 21 15:50:13 2008
@@ -26,6 +26,7 @@
 
 # Python module imports.
 from math import pi
+from string import upper
 
 # relax module imports.
 from relax_errors import RelaxError
@@ -116,6 +117,9 @@
 ArS = 32.065
 """Sulphur atomic mass."""
 
+ArCa = 40.078
+"""Calcium atomic mass."""
+
 
 # Function for returning the desired atomic mass.
 def return_atomic_mass(element=None):
@@ -164,5 +168,9 @@
     if element == 'S':
         return ArS
 
+    # Calcium.
+    if upper(element) == 'CA':
+        return ArCa
+
     # Unknown mass.
     raise RelaxError, "The mass of the element " + `element` + " has not yet 
been programmed into relax."