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):
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