r17008 - /branches/interatomic/generic_fns/dipole_pair.py -- June 21, 2012 - 09:59

Author: bugman
Date: Thu Jun 21 09:59:06 2012
New Revision: 17008

URL: http://svn.gna.org/viewcvs/relax?rev=17008&view=rev
Log:
More print outs and better data loading checks in the dipole_pair user 
functions.


Modified:
    branches/interatomic/generic_fns/dipole_pair.py

Modified: branches/interatomic/generic_fns/dipole_pair.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/interatomic/generic_fns/dipole_pair.py?rev=17008&r1=17007&r2=17008&view=diff
==============================================================================
--- branches/interatomic/generic_fns/dipole_pair.py (original)
+++ branches/interatomic/generic_fns/dipole_pair.py Thu Jun 21 09:59:06 2012
@@ -131,6 +131,7 @@
 
     # Print out.
     if verbose:
+        print("Magnetic dipole-dipole interactions are now defined for the 
following spins:\n")
         write_data(out=sys.stdout, headings=["Spin_ID_1", "Spin_ID_2"], 
data=ids)
 
 
@@ -204,6 +205,7 @@
         raise RelaxError("No data could be extracted from the file.")
 
     # Print out.
+    print("The following averaged distances have been read:\n")
     write_data(out=sys.stdout, headings=["Spin_ID_1", "Spin_ID_2", 
"Ave_distance"], data=data)
 
 
@@ -244,6 +246,7 @@
         raise RelaxError("No data could be set.")
 
     # Print out.
+    print("The following averaged distances have been set:\n")
     write_data(out=sys.stdout, headings=["Spin_ID_1", "Spin_ID_2", 
"Ave_distance"], data=data)
 
 
@@ -260,9 +263,12 @@
     # Print out.
     if ave:
         print("Averaging all vectors.")
+    else:
+        print("No averaging of the vectors.")
 
     # Loop over the interatomic data containers.
     no_vectors = True
+    pos_info = False
     for interatom in interatomic_loop():
         # Get the spin info.
         spin1 = return_spin(interatom.spin_id1)
@@ -273,6 +279,9 @@
             continue
         if not hasattr(spin2, 'pos'):
             continue
+
+        # Positional information flag.
+        pos_info = True
 
         # Both single positions.
         if is_float(spin1.pos[0]) and is_float(spin2.pos[0]):
@@ -351,6 +360,10 @@
             spin2_str = spin2.num
         print("Calculated %s %s-%s unit vector%s between the spins '%s' and 
'%s'." % (num, spin1_str, spin2_str, plural, interatom.spin_id1, 
interatom.spin_id2))
 
+    # Catch the problem of no positional information being present.
+    if not pos_info:
+        raise RelaxError("Positional information could not be found for any 
spins.")
+
     # Right, catch the problem of missing vectors to prevent massive user 
confusion!
     if no_vectors:
         raise RelaxError("No vectors could be extracted.")