Author: bugman
Date: Sat Nov 1 18:00:21 2014
New Revision: 26403
URL: http://svn.gna.org/viewcvs/relax?rev=26403&view=rev
Log:
Fix for the compile_1st_matrix_pseudo_ellipse() function.
This function of the lib.frame_order.pseudo_ellipse module now can rotate the
1st degree frame order
matrix out of its eigenframe and into the PDB frame.
Modified:
branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.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=26403&r1=26402&r2=26403&view=diff
==============================================================================
--- branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py
(original)
+++ branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse.py Sat Nov
1 18:00:21 2014
@@ -38,11 +38,13 @@
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_pseudo_ellipse(matrix, theta_x, theta_y, sigma_max):
+def compile_1st_matrix_pseudo_ellipse(matrix, R_eigen, theta_x, theta_y,
sigma_max):
"""Generate the 1st degree Frame Order matrix for the pseudo-ellipse.
@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 theta_x: The cone opening angle along x.
@type theta_x: float
@param theta_y: The cone opening angle along y.
@@ -64,6 +66,9 @@
matrix[0, 0] = fact * quad(part_int_daeg1_pseudo_ellipse_xx, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
matrix[1, 1] = fact * quad(part_int_daeg1_pseudo_ellipse_yy, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
matrix[2, 2] = fact * quad(part_int_daeg1_pseudo_ellipse_zz, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
+
+ # Rotate and return the frame order matrix.
+ return rotate_daeg(matrix, R_eigen)
def compile_2nd_matrix_pseudo_ellipse(matrix, Rx2_eigen, theta_x, theta_y,
sigma_max):
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
