r5902 - /1.3/generic_fns/structure/main.py -- April 21, 2008 - 10:55

Author: bugman
Date: Mon Apr 21 10:48:00 2008
New Revision: 5902

URL: http://svn.gna.org/viewcvs/relax?rev=5902&view=rev
Log:
A few small changes to the vectors() function.


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=5902&r1=5901&r2=5902&view=diff
==============================================================================
--- 1.3/generic_fns/structure/main.py (original)
+++ 1.3/generic_fns/structure/main.py Mon Apr 21 10:48:00 2008
@@ -229,6 +229,9 @@
         else:
             print "\nCalculating the unit XH vectors from the structure."
 
+    # Header print out.
+    write_header(sys.stdout, mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, spin_num_flag=True, spin_name_flag=True)
+
     # Loop over the spins.
     for spin, mol_name, res_num, res_name in spin_loop(selection=spin_id, 
full_info=True):
         # Skip deselected spins.
@@ -241,6 +244,8 @@
         # Get the attached proton.
         atom_num, atom_name, element, pos = 
cdp.structure.attached_atom(atom_id=atom_id, attached_atom=proton)
 
+        # Print out.
+        print atom_num, atom_name, element, pos
 
     # Loop over all the structural data.
     first_model = None
@@ -312,9 +317,6 @@
         else:
             spin.xh_vect = spin.xh_vect + vector
 
-    # Header print out.
-    write_header(sys.stdout, mol_name_flag=True, res_num_flag=True, 
res_name_flag=True, spin_num_flag=True, spin_name_flag=True)
-
     # Loop over all the modified spins.
     for spin_id in spin_list:
         # Get the spin.