r11334 - /1.3/maths_fns/frame_order.py -- July 22, 2010 - 11:09

Author: bugman
Date: Thu Jul 22 11:09:04 2010
New Revision: 11334

URL: http://svn.gna.org/viewcvs/relax?rev=11334&view=rev
Log:
Bug fix for the func_pseudo_ellipse() target function.

The overwriting of the permanent storage data structures was killing the 
optimisation of the average
domain position.  Now temporary data structures are used for the functions 
which return numpy arrays.


Modified:
    1.3/maths_fns/frame_order.py

Modified: 1.3/maths_fns/frame_order.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/maths_fns/frame_order.py?rev=11334&r1=11333&r2=11334&view=diff
==============================================================================
--- 1.3/maths_fns/frame_order.py (original)
+++ 1.3/maths_fns/frame_order.py Thu Jul 22 11:09:04 2010
@@ -298,7 +298,7 @@
         alpha, beta, gamma, eigen_alpha, eigen_beta, eigen_gamma, 
cone_theta_x, cone_theta_y, cone_sigma_max = params
 
         # Generate the 2nd degree Frame Order super matrix.
-        self.frame_order_2nd = 
compile_2nd_matrix_pseudo_ellipse(self.frame_order_2nd, self.rot, 
eigen_alpha, eigen_beta, eigen_gamma, cone_theta_x, cone_theta_y, 
cone_sigma_max)
+        frame_order_2nd = 
compile_2nd_matrix_pseudo_ellipse(self.frame_order_2nd, self.rot, 
eigen_alpha, eigen_beta, eigen_gamma, cone_theta_x, cone_theta_y, 
cone_sigma_max)
 
         # Average position rotation.
         euler_to_R(alpha, beta, gamma, self.rot)
@@ -310,21 +310,21 @@
             index2 = i*5+5
 
             # Reduce the tensor.
-            reduce_alignment_tensor(self.frame_order_2nd, 
self.full_tensors[index1:index2], self.red_tensors_bc[index1:index2])
+            reduce_alignment_tensor(frame_order_2nd, 
self.full_tensors[index1:index2], self.red_tensors_bc[index1:index2])
 
             # Convert the tensor to 3D, rank-2 form.
             to_tensor(self.tensor_3D, self.red_tensors_bc[index1:index2])
 
             # Rotate the tensor (normal R.X.RT rotation).
             if self.full_in_ref_frame[i]:
-                self.tensor_3D = dot(self.rot, dot(self.tensor_3D, 
transpose(self.rot)))
+                tensor_3D = dot(self.rot, dot(self.tensor_3D, 
transpose(self.rot)))
 
             # Rotate the tensor (inverse RT.X.R rotation).
             else:
-                self.tensor_3D = dot(transpose(self.rot), 
dot(self.tensor_3D, self.rot))
+                tensor_3D = dot(transpose(self.rot), dot(self.tensor_3D, 
self.rot))
 
             # Convert the tensor back to 5D, rank-1 form.
-            to_5D(self.red_tensors_bc[index1:index2], self.tensor_3D)
+            to_5D(self.red_tensors_bc[index1:index2], tensor_3D)
 
         # Return the chi-squared value.
         return chi2(self.red_tensors, self.red_tensors_bc, self.red_errors)