Author: bugman
Date: Wed Jul 21 13:28:41 2010
New Revision: 11326
URL: http://svn.gna.org/viewcvs/relax?rev=11326&view=rev
Log:
Alphabetical arrangement of the functions in the frame_order_matrix_ops
module.
Modified:
1.3/maths_fns/frame_order_matrix_ops.py
Modified: 1.3/maths_fns/frame_order_matrix_ops.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/maths_fns/frame_order_matrix_ops.py?rev=11326&r1=11325&r2=11326&view=diff
==============================================================================
--- 1.3/maths_fns/frame_order_matrix_ops.py (original)
+++ 1.3/maths_fns/frame_order_matrix_ops.py Wed Jul 21 13:28:41 2010
@@ -37,66 +37,6 @@
from maths_fns.rotation_matrix import two_vect_to_R
-def compile_1st_matrix_pseudo_ellipse(matrix, 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 theta_x: The cone opening angle along x.
- @type theta_x: float
- @param theta_y: The cone opening angle along y.
- @type theta_y: float
- @param sigma_max: The maximum torsion angle.
- @type sigma_max: float
- """
-
- # The surface area normalisation factor.
- fact = 1.0 / (2.0 * sigma_max * pec(theta_x, theta_y))
-
- # Numerical integration of phi of each element.
- matrix[0, 0] = fact * quad(part_int_daeg1_pseudo_ellipse_xx, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[1, 1] = fact * quad(part_int_daeg1_pseudo_ellipse_yy, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[2, 2] = fact * quad(part_int_daeg1_pseudo_ellipse_zz, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
-
-
-def compile_2nd_matrix_pseudo_ellipse(matrix, theta_x, theta_y, sigma_max):
- """Generate the 2nd degree Frame Order matrix for the pseudo ellipse.
-
- @param matrix: The Frame Order matrix, 2nd degree to be populated.
- @type matrix: numpy 9D, 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.
- @type theta_y: float
- @param sigma_max: The maximum torsion angle.
- @type sigma_max: float
- """
-
- # The surface area normalisation factor.
- fact = 1.0 / (2.0 * sigma_max * pec(theta_x, theta_y))
-
- # Diagonal.
- matrix[0, 0] = fact * quad(part_int_daeg2_pseudo_ellipse_00, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[1, 1] = fact * quad(part_int_daeg2_pseudo_ellipse_11, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[2, 2] = fact * quad(part_int_daeg2_pseudo_ellipse_22, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[3, 3] = fact * quad(part_int_daeg2_pseudo_ellipse_33, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[4, 4] = fact * quad(part_int_daeg2_pseudo_ellipse_44, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[5, 5] = fact * quad(part_int_daeg2_pseudo_ellipse_55, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[6, 6] = fact * quad(part_int_daeg2_pseudo_ellipse_66, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[7, 7] = fact * quad(part_int_daeg2_pseudo_ellipse_77, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
- matrix[8, 8] = fact * quad(part_int_daeg2_pseudo_ellipse_88, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
-
- # Off diagonal set 1.
- matrix[0, 4] = matrix[4, 0] = fact *
quad(part_int_daeg2_pseudo_ellipse_04, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
- matrix[0, 8] = matrix[8, 0] = fact *
quad(part_int_daeg2_pseudo_ellipse_08, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
- matrix[4, 8] = matrix[8, 4] = fact *
quad(part_int_daeg2_pseudo_ellipse_48, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
-
- # Off diagonal set 2.
- matrix[1, 3] = matrix[3, 1] = fact *
quad(part_int_daeg2_pseudo_ellipse_13, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
- matrix[2, 6] = matrix[6, 2] = fact *
quad(part_int_daeg2_pseudo_ellipse_26, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
- matrix[5, 7] = matrix[7, 5] = fact *
quad(part_int_daeg2_pseudo_ellipse_57, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
-
-
def compile_2nd_matrix_iso_cone(matrix, R, z_axis, cone_axis, theta_axis,
phi_axis, s1):
"""Generate the rotated 2nd degree Frame Order matrix.
@@ -147,6 +87,66 @@
return matrix
+def compile_1st_matrix_pseudo_ellipse(matrix, 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 theta_x: The cone opening angle along x.
+ @type theta_x: float
+ @param theta_y: The cone opening angle along y.
+ @type theta_y: float
+ @param sigma_max: The maximum torsion angle.
+ @type sigma_max: float
+ """
+
+ # The surface area normalisation factor.
+ fact = 1.0 / (2.0 * sigma_max * pec(theta_x, theta_y))
+
+ # Numerical integration of phi of each element.
+ matrix[0, 0] = fact * quad(part_int_daeg1_pseudo_ellipse_xx, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[1, 1] = fact * quad(part_int_daeg1_pseudo_ellipse_yy, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[2, 2] = fact * quad(part_int_daeg1_pseudo_ellipse_zz, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+
+
+def compile_2nd_matrix_pseudo_ellipse(matrix, theta_x, theta_y, sigma_max):
+ """Generate the 2nd degree Frame Order matrix for the pseudo ellipse.
+
+ @param matrix: The Frame Order matrix, 2nd degree to be populated.
+ @type matrix: numpy 9D, 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.
+ @type theta_y: float
+ @param sigma_max: The maximum torsion angle.
+ @type sigma_max: float
+ """
+
+ # The surface area normalisation factor.
+ fact = 1.0 / (2.0 * sigma_max * pec(theta_x, theta_y))
+
+ # Diagonal.
+ matrix[0, 0] = fact * quad(part_int_daeg2_pseudo_ellipse_00, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[1, 1] = fact * quad(part_int_daeg2_pseudo_ellipse_11, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[2, 2] = fact * quad(part_int_daeg2_pseudo_ellipse_22, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[3, 3] = fact * quad(part_int_daeg2_pseudo_ellipse_33, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[4, 4] = fact * quad(part_int_daeg2_pseudo_ellipse_44, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[5, 5] = fact * quad(part_int_daeg2_pseudo_ellipse_55, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[6, 6] = fact * quad(part_int_daeg2_pseudo_ellipse_66, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[7, 7] = fact * quad(part_int_daeg2_pseudo_ellipse_77, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+ matrix[8, 8] = fact * quad(part_int_daeg2_pseudo_ellipse_88, -pi, pi,
args=(theta_x, theta_y, sigma_max))[0]
+
+ # Off diagonal set 1.
+ matrix[0, 4] = matrix[4, 0] = fact *
quad(part_int_daeg2_pseudo_ellipse_04, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
+ matrix[0, 8] = matrix[8, 0] = fact *
quad(part_int_daeg2_pseudo_ellipse_08, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
+ matrix[4, 8] = matrix[8, 4] = fact *
quad(part_int_daeg2_pseudo_ellipse_48, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
+
+ # Off diagonal set 2.
+ matrix[1, 3] = matrix[3, 1] = fact *
quad(part_int_daeg2_pseudo_ellipse_13, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
+ matrix[2, 6] = matrix[6, 2] = fact *
quad(part_int_daeg2_pseudo_ellipse_26, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
+ matrix[5, 7] = matrix[7, 5] = fact *
quad(part_int_daeg2_pseudo_ellipse_57, -pi, pi, args=(theta_x, theta_y,
sigma_max))[0]
+
+
def daeg_to_rotational_superoperator(daeg, Rsuper):
"""Convert the frame order matrix (daeg) to the rotational superoperator.
r11326 - /1.3/maths_fns/frame_order_matrix_ops.py