r6900 - /branches/rdc_analysis/maths_fns/rdc.py -- July 09, 2008 - 17:46

Author: bugman
Date: Wed Jul  9 17:35:01 2008
New Revision: 6900

URL: http://svn.gna.org/viewcvs/relax?rev=6900&view=rev
Log:
Fix for the average_rdc_5D() function.  The unit XH bond vector indecies were 
still in Mathematica format.


Modified:
    branches/rdc_analysis/maths_fns/rdc.py

Modified: branches/rdc_analysis/maths_fns/rdc.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/rdc_analysis/maths_fns/rdc.py?rev=6900&r1=6899&r2=6900&view=diff
==============================================================================
--- branches/rdc_analysis/maths_fns/rdc.py (original)
+++ branches/rdc_analysis/maths_fns/rdc.py Wed Jul  9 17:35:01 2008
@@ -72,7 +72,7 @@
     # Loop over the structures k.
     for k in xrange(K):
         # Back-calculate the RDC.
-        val = val + (vect[k, 1]**2 - vect[k, 3]**2)*Axx + (vect[k, 2]**2 - 
vect[k, 3]**2)*Ayy + 2*vect[k, 1]*vect[k, 2]*Axy + 2*vect[k, 1]*vect[k, 
3]*Axz + 2*vect[k, 2]*vect[k, 3]*Ayz
+        val = val + (vect[k,0]**2 - vect[k,2]**2)*Axx + (vect[k,1]**2 - 
vect[k,2]**2)*Ayy + 2.0*vect[k,0]*vect[k,1]*Axy + 2.0*vect[k,0]*vect[k,2]*Axz 
+ 2.0*vect[k,1]*vect[k,2]*Ayz
 
     # Return the average RDC.
     return val / K