Author: bugman
Date: Thu Aug 5 13:04:57 2010
New Revision: 11421
URL: http://svn.gna.org/viewcvs/relax?rev=11421&view=rev
Log:
Simplification of compile_2nd_matrix_pseudo_ellipse() by removal of identical
numerical integrations.
A number of the frame order matrix diagonal elements are equal to each other,
so the repetitive
calculations were removed for speed.
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=11421&r1=11420&r2=11421&view=diff
==============================================================================
--- 1.3/maths_fns/frame_order_matrix_ops.py (original)
+++ 1.3/maths_fns/frame_order_matrix_ops.py Thu Aug 5 13:04:57 2010
@@ -161,11 +161,11 @@
matrix[0, 0] = fact * quad(part_int_daeg2_pseudo_ellipse_00, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
matrix[1, 1] = fact * quad(part_int_daeg2_pseudo_ellipse_11, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
matrix[2, 2] = fact * quad(part_int_daeg2_pseudo_ellipse_22, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
- matrix[3, 3] = fact * quad(part_int_daeg2_pseudo_ellipse_33, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
+ matrix[3, 3] = matrix[1, 1]
matrix[4, 4] = fact * quad(part_int_daeg2_pseudo_ellipse_44, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
matrix[5, 5] = fact * quad(part_int_daeg2_pseudo_ellipse_55, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
- matrix[6, 6] = fact * quad(part_int_daeg2_pseudo_ellipse_66, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
- matrix[7, 7] = fact * quad(part_int_daeg2_pseudo_ellipse_77, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
+ matrix[6, 6] = matrix[2, 2]
+ matrix[7, 7] = matrix[5, 5]
matrix[8, 8] = fact * quad(part_int_daeg2_pseudo_ellipse_88, -pi, pi,
args=(theta_x, theta_y, sigma_max), full_output=1)[0]
# Off diagonal set 1.
@@ -576,28 +576,6 @@
return ( - 4*cos(phi)*sin(smax + phi) - 4*cos(phi)*sin(smax -
phi))*cos(tmax)**3 + (12*cos(phi)*sin(smax + phi) + 12*cos(phi)*sin(smax -
phi))*cos(tmax) - 8*cos(phi)*sin(smax + phi) - 8*cos(phi)*sin(smax - phi)
-def part_int_daeg2_pseudo_ellipse_33(phi, x, y, smax):
- """The theta-sigma partial integral of the 2nd degree Frame Order matrix
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
- @param smax: The maximum torsion angle.
- @type smax: float
- @return: The theta-sigma partial integral.
- @rtype: float
- """
-
- # Theta max.
- tmax = tmax_pseudo_ellipse(phi, x, y)
-
- # The theta-sigma integral.
- return - (((4*cos(phi)*sin(phi)*cos(smax + phi)**2 -
4*cos(phi)*sin(phi)*cos(smax - phi)**2)*cos(tmax) + (6*sin(phi)**2 -
3)*sin(2*smax + 2*phi) + (6*sin(phi)**2 - 3)*sin(2*smax - 2*phi) -
12*smax)*sin(tmax)**2 + (16*cos(phi)*sin(phi)*cos(smax - phi)**2 -
16*cos(phi)*sin(phi)*cos(smax + phi)**2)*cos(tmax) +
16*cos(phi)*sin(phi)*cos(smax + phi)**2 - 16*cos(phi)*sin(phi)*cos(smax -
phi)**2)/(2)
-
-
def part_int_daeg2_pseudo_ellipse_40(phi, x, y, smax):
"""The theta-sigma partial integral of the 2nd degree Frame Order matrix
for the pseudo-ellipse.
@@ -706,50 +684,6 @@
# The theta-sigma integral.
return (4*sin(phi)*cos(smax + phi) - 4*sin(phi)*cos(smax -
phi))*cos(tmax)**3 + (12*sin(phi)*cos(smax - phi) - 12*sin(phi)*cos(smax +
phi))*cos(tmax) + 8*sin(phi)*cos(smax + phi) - 8*sin(phi)*cos(smax - phi)
-
-
-def part_int_daeg2_pseudo_ellipse_66(phi, x, y, smax):
- """The theta-sigma partial integral of the 2nd degree Frame Order matrix
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
- @param smax: The maximum torsion angle.
- @type smax: float
- @return: The theta-sigma partial integral.
- @rtype: float
- """
-
- # Theta max.
- tmax = tmax_pseudo_ellipse(phi, x, y)
-
- # The theta-sigma integral.
- return ( - 4*cos(phi)*sin(smax + phi) - 4*cos(phi)*sin(smax -
phi))*cos(tmax)**3 + (6*sin(phi)*cos(smax + phi) - 6*sin(phi)*cos(smax -
phi))*cos(tmax)**2 + 4*cos(phi)*sin(smax + phi) - 6*sin(phi)*cos(smax + phi)
+ 4*cos(phi)*sin(smax - phi) + 6*sin(phi)*cos(smax - phi)
-
-
-def part_int_daeg2_pseudo_ellipse_77(phi, x, y, smax):
- """The theta-sigma partial integral of the 2nd degree Frame Order matrix
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
- @param smax: The maximum torsion angle.
- @type smax: float
- @return: The theta-sigma partial integral.
- @rtype: float
- """
-
- # Theta max.
- tmax = tmax_pseudo_ellipse(phi, x, y)
-
- # The theta-sigma integral.
- return (4*sin(phi)*cos(smax + phi) - 4*sin(phi)*cos(smax -
phi))*cos(tmax)**3 + ( - 6*cos(phi)*sin(smax + phi) - 6*cos(phi)*sin(smax -
phi))*cos(tmax)**2 + 6*cos(phi)*sin(smax + phi) - 4*sin(phi)*cos(smax + phi)
+ 6*cos(phi)*sin(smax - phi) + 4*sin(phi)*cos(smax - phi)
def part_int_daeg2_pseudo_ellipse_80(phi, x, y, smax):
r11421 - /1.3/maths_fns/frame_order_matrix_ops.py