r25739 - /branches/frame_order_cleanup/specific_analyses/frame_order/uf.py -- September 11, 2014 - 13:43

Author: bugman
Date: Thu Sep 11 13:43:37 2014
New Revision: 25739

URL: http://svn.gna.org/viewcvs/relax?rev=25739&view=rev
Log:
Redesign of the axis permutation algorithm of the frame_order.permute_axes 
user function.

Instead of tracking the fact that cone_theta_x is a rotation around the 
y-axis and cone_theta_y is
about the x-axis, now two permutation arrays are created - one for the three 
angles and one for the
axes.  The permutation array values have also been completely changed as 
previously the incorrect
inverse permutation was coded into the algorithm.


Modified:
    branches/frame_order_cleanup/specific_analyses/frame_order/uf.py

Modified: branches/frame_order_cleanup/specific_analyses/frame_order/uf.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/specific_analyses/frame_order/uf.py?rev=25739&r1=25738&r2=25739&view=diff
==============================================================================
--- branches/frame_order_cleanup/specific_analyses/frame_order/uf.py    
(original)
+++ branches/frame_order_cleanup/specific_analyses/frame_order/uf.py    Thu 
Sep 11 13:43:37 2014
@@ -146,56 +146,59 @@
         # Printout.
         print("%-20s %-20s" % ("Starting condition", "x <= y <= z"))
 
-        # The permutation and axis inversion.
+        # The cone angle and axes permutations.
         if permutation == 'A':
-            perm = [0, 2, 1]
-            inv[1] = -1.0
+            perm_angles = [0, 2, 1]
+            perm_axes   = [2, 1, 0]
+            inv[perm_axes[2]] = -1.0
         else:
-            perm = [2, 0, 1]
-            inv[0] = 1.0
+            perm_angles = [1, 2, 0]
+            perm_axes   = [2, 0, 1]
 
     # The starting condition x <= z <= y.
     elif x <= z and z <= y:
         # Printout.
         print("%-20s %-20s" % ("Starting condition", "x <= z <= y"))
 
-        # The permutation and axis inversion.
+        # The cone angle and axes permutations.
         if permutation == 'A':
-            perm = [0, 2, 1]
-            inv[1] = -1.0
+            perm_angles = [0, 2, 1]
+            perm_axes   = [1, 2, 0]
         else:
-            perm = [2, 1, 0]
-            inv[0] = -1.0
+            perm_angles = [2, 1, 0]
+            perm_axes   = [0, 2, 1]
+            inv[perm_axes[2]] = -1.0
 
     # The starting condition z <= x <= y.
     elif z <= x  and x <= y:
         # Printout.
         print("%-20s %-20s" % ("Starting condition", "z <= x <= y"))
 
-        # The permutation and axis inversion.
+        # The cone angle and axes permutations.
         if permutation == 'A':
-            perm = [1, 2, 0]
-            inv[1] = 1.0
+            perm_angles = [2, 0, 1]
+            perm_axes   = [1, 2, 0]
         else:
-            perm = [2, 1, 0]
-            inv[0] = -1.0
+            perm_angles = [2, 1, 0]
+            perm_axes   = [0, 2, 1]
+            inv[perm_axes[2]] = -1.0
 
     # Cannot be here.
     else:
         raise RelaxFault
 
     # Printout.
-    print("%-20s %-20s" % ("permutation", perm))
-    print("%-20s %-20s" % ("z-axis inversion", inv))
-
-    # Permute the angles (note that cone_theta_x is a rotation about the 
y-axis and cone_theta_y about the x-axis).
-    cdp.cone_theta_x = angles[perm[1]]
-    cdp.cone_theta_y = angles[perm[0]]
+    print("%-20s %-20s" % ("Cone angle permutation", perm_angles))
+    print("%-20s %-20s" % ("Axes permutation", perm_axes))
+
+    # Permute the angles.
+    cdp.cone_theta_x = angles[perm_angles[0]]
+    cdp.cone_theta_y = angles[perm_angles[1]]
     if cdp.model == MODEL_PSEUDO_ELLIPSE:
-        cdp.cone_sigma_max = angles[perm[2]]
-
-    # Permute the axes and invert the z-axis as necessary.
-    frame_new = transpose(array([inv[0]*frame[:, perm[0]], inv[1]*frame[:, 
perm[1]], inv[2]*frame[:, perm[2]]], float64))
+        cdp.cone_sigma_max = angles[perm_angles[2]]
+
+    # Permute the axes.
+    frame_new = transpose(array([inv[0]*frame[:, perm_axes[0]], 
inv[1]*frame[:, perm_axes[1]], inv[2]*frame[:, perm_axes[2]]], float64))
 
     # Convert the permuted frame to Euler angles and store them.
     cdp.eigen_alpha, cdp.eigen_beta, cdp.eigen_gamma = 
R_to_euler_zyz(frame_new)