r17967 - in /branches/frame_order_testing/maths_fns/frame_order: __init__.py pseudo_ellipse.py -- November 14, 2012 - 12:07

Author: bugman
Date: Wed Nov 14 12:07:01 2012
New Revision: 17967

URL: http://svn.gna.org/viewcvs/relax?rev=17967&view=rev
Log:
Reverted r17952 as well as this is fatal for most frame order models.

The command used was:
svn merge -r17952:r17951 .


Modified:
    branches/frame_order_testing/maths_fns/frame_order/__init__.py
    branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py

Modified: branches/frame_order_testing/maths_fns/frame_order/__init__.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order/__init__.py?rev=17967&r1=17966&r2=17967&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order/__init__.py (original)
+++ branches/frame_order_testing/maths_fns/frame_order/__init__.py Wed Nov 14 
12:07:01 2012
@@ -335,19 +335,14 @@
                 self.func = self.func_free_rotor_qrint
 
             # Subdivide the Sobol' data points for the slave processors.
-            blocks_sobol = []
+            blocks = []
             for block in self.subdivide(self.sobol_angles, 
self.processor.processor_size()):
-                blocks_sobol.append(block)
-
-            # Subdivide the Ri prime data.
-            blocks_Ri_prime = []
-            for block in self.subdivide(self.Ri_prime, 
self.processor.processor_size()):
-                blocks_Ri_prime.append(block)
+                blocks.append(block)
 
             # Set up the slave processors.
             self.slaves = []
             for i in range(self.processor.processor_size()):
-                
self.slaves.append(Slave_command_pcs_pseudo_ellipse_qrint(blocks_sobol[i], 
full_in_ref_frame=self.full_in_ref_frame, r_ln_pivot=self.r_ln_pivot, 
A=self.A_3D, Ri_prime=blocks_Ri_prime[i], pcs_theta=self.pcs_theta, 
pcs_theta_err=self.pcs_theta_err, missing_pcs=self.missing_pcs))
+                
self.slaves.append(Slave_command_pcs_pseudo_ellipse_qrint(blocks[i], 
full_in_ref_frame=self.full_in_ref_frame, r_ln_pivot=self.r_ln_pivot, 
A=self.A_3D, Ri_prime=self.Ri_prime, pcs_theta=self.pcs_theta, 
pcs_theta_err=self.pcs_theta_err, missing_pcs=self.missing_pcs))
 
         # The target function aliases (Scipy numerical integration).
         else:
@@ -395,7 +390,7 @@
         # The rotation to the Frame Order eigenframe.
         self.R_eigen = zeros((3, 3), float64)
         self.R_ave = zeros((3, 3), float64)
-        self.Ri_prime = zeros((self.num_int_pts, 3, 3), float64)
+        self.Ri_prime = zeros((3, 3), float64)
         self.tensor_3D = zeros((3, 3), float64)
 
         # The cone axis storage and molecular frame z-axis.

Modified: branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py?rev=17967&r1=17966&r2=17967&view=diff
==============================================================================
--- branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py 
(original)
+++ branches/frame_order_testing/maths_fns/frame_order/pseudo_ellipse.py Wed 
Nov 14 12:07:01 2012
@@ -733,7 +733,7 @@
         @type r_ln_pivot:           numpy rank-2, 3D array
         @keyword A:                 The full alignment tensor of the 
non-moving domain.
         @type A:                    numpy rank-2, 3D array
-        @keyword Ri_prime:          The subdivision of rotation matrices 
used to calculate the PCS for each state i in the numerical integration.
+        @keyword Ri_prime:          The empty rotation matrix for the 
in-frame isotropic cone motion, used to calculate the PCS for each state i in 
the numerical integration.
         @type Ri_prime:             numpy rank-2, 3D array
         @keyword pcs_theta:         The storage structure for the 
back-calculated PCS values.
         @type pcs_theta:            numpy rank-2 array
@@ -808,7 +808,7 @@
                 continue
 
             # Calculate the PCSs for this state.
-            pcs_pivot_motion_full_qrint(theta_i=theta, phi_i=phi, 
sigma_i=sigma, full_in_ref_frame=self.full_in_ref_frame, 
r_pivot_atom=self.r_pivot_atom, r_pivot_atom_rev=self.r_pivot_atom_rev, 
r_ln_pivot=self.r_ln_pivot, A=self.A, R_eigen=self.R_eigen, 
RT_eigen=self.RT_eigen, Ri_prime=self.Ri_prime[i], pcs_theta=self.pcs_theta, 
pcs_theta_err=self.pcs_theta_err, missing_pcs=self.missing_pcs)
+            pcs_pivot_motion_full_qrint(theta_i=theta, phi_i=phi, 
sigma_i=sigma, full_in_ref_frame=self.full_in_ref_frame, 
r_pivot_atom=self.r_pivot_atom, r_pivot_atom_rev=self.r_pivot_atom_rev, 
r_ln_pivot=self.r_ln_pivot, A=self.A, R_eigen=self.R_eigen, 
RT_eigen=self.RT_eigen, Ri_prime=self.Ri_prime, pcs_theta=self.pcs_theta, 
pcs_theta_err=self.pcs_theta_err, missing_pcs=self.missing_pcs)
 
             # Increment the number of points.
             num += 1