r15054 - /branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py -- December 08, 2011 - 09:46

Author: bugman
Date: Thu Dec  8 09:46:24 2011
New Revision: 15054

URL: http://svn.gna.org/viewcvs/relax?rev=15054&view=rev
Log:
Shifted the multiplication by the PCS constant outside of the numerical 
integration.

This multiplication now only happens N times per function call, where N is 
the number of spins with
PCS values, rather than N times hundreds of thousands.


Modified:
    branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py

Modified: branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py?rev=15054&r1=15053&r2=15054&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py 
(original)
+++ branches/frame_order_testing/maths_fns/frame_order_matrix_ops.py Thu Dec  
8 09:46:24 2011
@@ -1329,22 +1329,20 @@
     Ri_prime[2, 2] = 1.0
 
     # Perform numerical integration.
-    result = quad(pcs_pivot_motion_rotor, -sigma_max, sigma_max, args=(c, 
r_pivot_atom, r_ln_pivot, A, R_eigen, RT_eigen, Ri_prime))
+    result = quad(pcs_pivot_motion_rotor, -sigma_max, sigma_max, 
args=(r_pivot_atom, r_ln_pivot, A, R_eigen, RT_eigen, Ri_prime))
 
     # The surface area normalisation factor.
     SA = 2.0 * sigma_max
 
     # Return the value.
-    return result[0] / SA
-
-
-def pcs_pivot_motion_rotor(sigma_i, c, r_pivot_atom, r_ln_pivot, A, R_eigen, 
RT_eigen, Ri_prime):
+    return c * result[0] / SA
+
+
+def pcs_pivot_motion_rotor(sigma_i, r_pivot_atom, r_ln_pivot, A, R_eigen, 
RT_eigen, Ri_prime):
     """Calculate the PCS value after a pivoted motion for the rotor model.
 
     @param sigma_i:             The rotor angle for state i.
     @type sigma_i:              float
-    @param c:                   The PCS constant (without the interatomic 
distance and in Angstrom units).
-    @type c:                    float
     @param r_pivot_atom:        The pivot point to atom vector.
     @type r_pivot_atom:         numpy rank-1, 3D array
     @param r_ln_pivot:          The lanthanide position to pivot point 
vector.
@@ -1382,9 +1380,9 @@
     proj = dot(vect, dot(A, vect))
 
     # The PCS.
-    pcs = c / length**5 * proj
-
-    # Return the value.
+    pcs = proj / length**5
+
+    # Return the PCS value (without the PCS constant).
     return pcs