r26414 - /branches/frame_order_cleanup/lib/frame_order/iso_cone.py -- November 02, 2014 - 22:14

Author: bugman
Date: Sun Nov  2 22:14:45 2014
New Revision: 26414

URL: http://svn.gna.org/viewcvs/relax?rev=26414&view=rev
Log:
Implemented the compile_1st_matrix_iso_cone() function.

This is for the lib.frame_order.iso_cone module.  The function will calculate 
the 1st degree
in-frame frame order matrix for the isotropic cone model.

Modified:
    branches/frame_order_cleanup/lib/frame_order/iso_cone.py

Modified: branches/frame_order_cleanup/lib/frame_order/iso_cone.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/lib/frame_order/iso_cone.py?rev=26414&r1=26413&r2=26414&view=diff
==============================================================================
--- branches/frame_order_cleanup/lib/frame_order/iso_cone.py    (original)
+++ branches/frame_order_cleanup/lib/frame_order/iso_cone.py    Sun Nov  2 
22:14:45 2014
@@ -32,6 +32,33 @@
 
 # relax module imports.
 from lib.frame_order.matrix_ops import pcs_pivot_motion_full_qr_int, 
pcs_pivot_motion_full_quad_int, rotate_daeg
+
+
+def compile_1st_matrix_iso_cone(matrix, R_eigen, cone_theta, sigma_max):
+    """Generate the 1st degree Frame Order matrix for the rotor model.
+
+    @param matrix:      The Frame Order matrix, 1st degree to be populated.
+    @type matrix:       numpy 3D, rank-2 array
+    @param R_eigen:     The eigenframe rotation matrix.
+    @type R_eigen:      numpy 3D, rank-2 array
+    @param sigma_max:   The maximum torsion angle.
+    @type sigma_max:    float
+    """
+
+    # Zeros.
+    matrix[:] = 0.0
+
+    # Pre-calculate trig values.
+    sinc_sigma_max = sinc(sigma_max/pi)
+    cos_theta = cos(cone_theta)
+
+    # Diagonal values.
+    matrix[0, 0] = sinc_sigma_max * (cos_theta + 3.0)
+    matrix[1, 1] = matrix[0, 0]
+    matrix[2, 2] = 2.0*cos_theta + 2.0
+
+    # Rotate and return the frame order matrix.
+    return 0.25 * rotate_daeg(matrix, R_eigen)
 
 
 def compile_2nd_matrix_iso_cone(matrix, Rx2_eigen, cone_theta, sigma_max):