r23982 - in /branches/frame_order_cleanup/lib/frame_order: pseudo_ellipse.py pseudo_ellipse_torsionless.py -- June 16, 2014 - 18:10

Author: bugman
Date: Mon Jun 16 18:10:07 2014
New Revision: 23982

URL: http://svn.gna.org/viewcvs/relax?rev=23982&view=rev
Log:
The rigid frame order matrix for the pseudo-ellipse models is now correctly 
handled.

This allows the rigid case RDCs to be correctly calculated for both the 
pseudo-ellipse and
torsionless pseudo-ellipse models.  The previous catch of the theta_x cone 
angle of zero was
incorrectly recreating the frame order matrix, which really should be the 
identity matrix.  However
truncation artifacts due to the quadratic SciPy integration still cause the 
model to be
ill-conditioned near the rigid case.  The rigid case is correctly handled, 
but a tiny shift of the
parameters off zero cause a discontinuity.


Modified:
    branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py
    branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py

Modified: branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py?rev=23982&r1=23981&r2=23982&view=diff
==============================================================================
--- branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py      
(original)
+++ branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py      Mon 
Jun 16 18:10:07 2014
@@ -71,6 +71,16 @@
     @param sigma_max:   The maximum torsion angle.
     @type sigma_max:    float
     """
+
+    # The rigid case.
+    if theta_x == 0.0 and sigma_max == 0.0:
+        # Set up the matrix as the identity.
+        matrix[:] = 0.0
+        for i in range(len(matrix)):
+            matrix[i, i] = 1.0
+
+        # Rotate and return the frame order matrix.
+        return rotate_daeg(matrix, Rx2_eigen)
 
     # The surface area normalisation factor.
     fact = 12.0 * pec(theta_x, theta_y)

Modified: 
branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py?rev=23982&r1=23981&r2=23982&view=diff
==============================================================================
--- 
branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py  
(original)
+++ 
branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py  
Mon Jun 16 18:10:07 2014
@@ -49,11 +49,18 @@
     @type theta_y:      float
     """
 
+    # The rigid case.
+    if theta_x == 0.0:
+        # Set up the matrix as the identity.
+        matrix[:] = 0.0
+        for i in range(len(matrix)):
+            matrix[i, i] = 1.0
+
+        # Rotate and return the frame order matrix.
+        return rotate_daeg(matrix, Rx2_eigen)
+
     # The surface area normalisation factor.
-    if theta_x == 0.0:
-        fact = 0.0
-    else:
-        fact = 1.0 / (6.0 * pec(theta_x, theta_y))
+    fact = 1.0 / (6.0 * pec(theta_x, theta_y))
 
     # Diagonal.
     matrix[0, 0] = fact * (6.0*pi + 
quad(part_int_daeg2_pseudo_ellipse_torsionless_00, -pi, pi, args=(theta_x, 
theta_y), full_output=1)[0])