r18271 - /trunk/maths_fns/pcs.py -- January 23, 2013 - 16:16

Author: bugman
Date: Wed Jan 23 16:16:39 2013
New Revision: 18271

URL: http://svn.gna.org/viewcvs/relax?rev=18271&view=rev
Log:
Bug fix for the calculation of the PCS gradient with respect to the 
paramagnetic coordinates.

This is in the ave_pcs_tensor_ddeltaij_dc() function - the gradient needs to 
be converted back to
the Angstrom units of the paramagnetic position parameters.


Modified:
    trunk/maths_fns/pcs.py

Modified: trunk/maths_fns/pcs.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/maths_fns/pcs.py?rev=18271&r1=18270&r2=18271&view=diff
==============================================================================
--- trunk/maths_fns/pcs.py (original)
+++ trunk/maths_fns/pcs.py Wed Jan 23 16:16:39 2013
@@ -248,8 +248,8 @@
         # Back-calculate the PCS gradient element.
         grad += weights[c] * (ddj[c] * dot(vect, dot(Ai, vect))  +  2.0 * 
const * dot(dr_dc, dot(Ai, vect)))
 
-    # Return the average PCS gradient element.
-    return grad
+    # Return the average PCS gradient element, converted back to the 
Angstrom scale at the coordinates are in Angstrom units.
+    return grad * 1e-10
 
 
 def pcs_constant_grad(T=None, Bo=None, r=None, unit_vect=None, grad=None):