r5827 - /1.3/generic_fns/structure/main.py -- April 20, 2008 - 12:01

Author: bugman
Date: Sun Apr 20 12:01:53 2008
New Revision: 5827

URL: http://svn.gna.org/viewcvs/relax?rev=5827&view=rev
Log:
Removed the heteronuc arg from vectors(), and placed the proton name into 
spin.attached_proton.


Modified:
    1.3/generic_fns/structure/main.py

Modified: 1.3/generic_fns/structure/main.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/main.py?rev=5827&r1=5826&r2=5827&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Sun Apr 20 12:01:53 2008
@@ -194,12 +194,11 @@
     spin.xh_vect = xh_vect
 
 
-def vectors(heteronuc=None, proton=None, spin_id=None, verbosity=1):
+def vectors(proton=None, spin_id=None, verbosity=1):
     """Function for calculating/extracting the XH unit vector from the 
loaded structure.
 
-    @param heteronuc:   The name of the heteronucleus.
-    @type heteronuc:    str
-    @param proton:      The name of the proton.
+    @param proton:      The name of the proton attached to the spin, as 
given in the structural
+                        file.
     @type proton:       str
     @param spin_id:     The molecule, residue, and spin identifier string.
     @type spin_id:      str
@@ -217,10 +216,6 @@
     # Test if sequence data is loaded.
     if not exists_mol_res_spin_data():
         raise RelaxNoSequenceError
-
-    # Test that the nuclei have been correctly set.
-    if heteronuc == proton:
-        raise RelaxError, "The proton and heteronucleus are set to the same 
atom."
 
     # Print out.
     if verbosity:
@@ -235,9 +230,8 @@
         if not spin.select:
             continue
 
-        # Set the proton and heteronucleus names.
-        spin.proton = proton
-        spin.heteronuc = heteronuc
+        # Set the attached proton name.
+        spin.attached_proton = proton
 
         # Calculate the vector.
         vector = cdp.structure.xh_vector(spin)