Author: bugman
Date: Thu Nov 6 20:00:00 2014
New Revision: 26430
URL: http://svn.gna.org/viewcvs/relax?rev=26430&view=rev
Log:
Implemented the compile_1st_matrix_pseudo_ellipse_torsionless() function.
This is for the lib.frame_order.pseudo_ellipse_torsionless module. The
function will calculate the
1st degree in-frame frame order matrix for the torsionless pseudo-ellipse
model.
Modified:
branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py
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=26430&r1=26429&r2=26430&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
Thu Nov 6 20:00:00 2014
@@ -34,6 +34,37 @@
from lib.geometry.pec import pec
from lib.frame_order.matrix_ops import pcs_pivot_motion_torsionless_qr_int,
pcs_pivot_motion_torsionless_quad_int, rotate_daeg
from lib.frame_order.pseudo_ellipse import tmax_pseudo_ellipse,
tmax_pseudo_ellipse_array
+
+
+def compile_1st_matrix_pseudo_ellipse_torsionless(matrix, R_eigen, theta_x,
theta_y):
+ """Generate the 1st degree Frame Order matrix for the torsionless
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.
+ @type theta_y: float
+ """
+
+ # The surface area normalisation factor.
+ fact = 2.0 * pec(theta_x, theta_y)
+
+ # Invert.
+ if fact == 0.0:
+ fact = 1e100
+ else:
+ fact = 1.0 / fact
+
+ # Numerical integration of phi of each element.
+ matrix[0, 0] = fact * (2.0*pi + quad(part_int_daeg1_pseudo_ellipse_00,
-pi, pi, args=(theta_x, theta_y), full_output=1)[0])
+ matrix[1, 1] = -fact * (2.0*pi + quad(part_int_daeg1_pseudo_ellipse_11,
-pi, pi, args=(theta_x, theta_y), full_output=1)[0])
+ matrix[2, 2] = fact * quad(part_int_daeg1_pseudo_ellipse_22, -pi, pi,
args=(theta_x, theta_y), full_output=1)[0]
+
+ # Rotate and return the frame order matrix.
+ return rotate_daeg(matrix, R_eigen)
def compile_2nd_matrix_pseudo_ellipse_torsionless(matrix, Rx2_eigen,
theta_x, theta_y):
@@ -86,6 +117,66 @@
# Rotate and return the frame order matrix.
return rotate_daeg(matrix, Rx2_eigen)
+
+
+def part_int_daeg1_pseudo_ellipse_00(phi, x, y):
+ """The theta-sigma partial integral of the 1st degree Frame Order matrix
element 00 for the pseudo-ellipse.
+
+ @param phi: The azimuthal tilt-torsion angle.
+ @type phi: float
+ @param x: The cone opening angle along x.
+ @type x: float
+ @param y: The cone opening angle along y.
+ @type y: float
+ @return: The theta-sigma partial integral.
+ @rtype: float
+ """
+
+ # Theta max.
+ tmax = tmax_pseudo_ellipse(phi, x, y)
+
+ # The theta-sigma integral.
+ return cos(phi)**2 * sin(tmax)**2 - 2.0 * sin(phi)**2 * cos(tmax)
+
+
+def part_int_daeg1_pseudo_ellipse_11(phi, x, y):
+ """The theta-sigma partial integral of the 1st degree Frame Order matrix
element 11 for the pseudo-ellipse.
+
+ @param phi: The azimuthal tilt-torsion angle.
+ @type phi: float
+ @param x: The cone opening angle along x.
+ @type x: float
+ @param y: The cone opening angle along y.
+ @type y: float
+ @return: The theta-sigma partial integral.
+ @rtype: float
+ """
+
+ # Theta max.
+ tmax = tmax_pseudo_ellipse(phi, x, y)
+
+ # The theta-sigma integral.
+ return sin(phi)**2 * sin(tmax)**2 - 2.0 * cos(phi)**2 * cos(tmax)
+
+
+def part_int_daeg1_pseudo_ellipse_22(phi, x, y):
+ """The theta-sigma partial integral of the 1st degree Frame Order matrix
element 22 for the pseudo-ellipse.
+
+ @param phi: The azimuthal tilt-torsion angle.
+ @type phi: float
+ @param x: The cone opening angle along x.
+ @type x: float
+ @param y: The cone opening angle along y.
+ @type y: float
+ @return: The theta-sigma partial integral.
+ @rtype: float
+ """
+
+ # Theta max.
+ tmax = tmax_pseudo_ellipse(phi, x, y)
+
+ # The theta-sigma integral.
+ return sin(tmax)**2
def part_int_daeg2_pseudo_ellipse_torsionless_00(phi, x, y):
r26430 - /branches/frame_order_cleanup/lib/frame_order/pseudo_ellipse_torsionless.py