Author: bugman
Date: Thu Nov 6 19:49:04 2014
New Revision: 26429
URL: http://svn.gna.org/viewcvs/relax?rev=26429&view=rev
Log:
Simplifications for all of the torsionless pseudo-ellipse frame order matrix
equations.
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=26429&r1=26428&r2=26429&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 19:49:04 2014
@@ -61,22 +61,23 @@
# The surface area normalisation factor.
fact = 1.0 / (6.0 * pec(theta_x, theta_y))
+ fact2 = 2.0 * fact
# Diagonal.
- matrix[0, 0] = fact * (6.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_00, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
+ matrix[0, 0] = fact2 * (3.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_00, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
matrix[1, 1] = fact * (2.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_11, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
- matrix[2, 2] = fact * (5.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_22, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
+ matrix[2, 2] = fact * (5.0*pi -
quad(part_int_daeg2_pseudo_ellipse_torsionless_22, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
matrix[3, 3] = matrix[1, 1]
- matrix[4, 4] = fact * (6.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_44, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
- matrix[5, 5] = fact * (5.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_55, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
+ matrix[4, 4] = fact2 * (3.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_44, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
+ matrix[5, 5] = fact * (5.0*pi -
quad(part_int_daeg2_pseudo_ellipse_torsionless_55, -pi, pi, args=(theta_x,
theta_y), 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_torsionless_88,
-pi, pi, args=(theta_x, theta_y), full_output=1)[0]
+ matrix[8, 8] = fact2 * (2.0*pi -
quad(part_int_daeg2_pseudo_ellipse_torsionless_88, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
# Off diagonal set 1.
- matrix[0, 4] = matrix[4, 0] = fact * (2.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_04, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
- matrix[0, 8] = matrix[8, 0] = fact * (4.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_08, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
- matrix[4, 8] = matrix[8, 4] = fact * (4.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_48, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
+ matrix[0, 4] = matrix[4, 0] = fact2 * (pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_04, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
+ matrix[0, 8] = matrix[8, 0] = fact2 * (2.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_08, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
+ matrix[4, 8] = matrix[8, 4] = fact2 * (2.0*pi +
quad(part_int_daeg2_pseudo_ellipse_torsionless_48, -pi, pi, args=(theta_x,
theta_y), full_output=1)[0])
# Off diagonal set 2.
matrix[1, 3] = matrix[3, 1] = matrix[0, 4]
@@ -104,7 +105,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return (2*cos(phi)**4*cos(tmax) + 6*cos(phi)**2*sin(phi)**2)*sin(tmax)**2
- (6*sin(phi)**4 + 2*cos(phi)**4)*cos(tmax)
+ return (cos(phi)**4*cos(tmax) +
3.0*cos(phi)**2.0*sin(phi)**2)*sin(tmax)**2 - (3.0*sin(phi)**4 +
cos(phi)**4)*cos(tmax)
def part_int_daeg2_pseudo_ellipse_torsionless_04(phi, x, y):
@@ -124,7 +125,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return (2*cos(phi)**2*sin(phi)**2*cos(tmax) -
6*cos(phi)**2*sin(phi)**2)*sin(tmax)**2 - 8*cos(phi)**2*sin(phi)**2*cos(tmax)
+ return (cos(phi)**2*sin(phi)**2*cos(tmax) -
3.0*cos(phi)**2*sin(phi)**2)*sin(tmax)**2 -
4.0*cos(phi)**2*sin(phi)**2*cos(tmax)
def part_int_daeg2_pseudo_ellipse_torsionless_08(phi, x, y):
@@ -144,7 +145,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return 2*cos(phi)**2*cos(tmax)**3 - 6*cos(phi)**2*cos(tmax)
+ return cos(phi)**2*cos(tmax)**3 - 3.0*cos(phi)**2*cos(tmax)
def part_int_daeg2_pseudo_ellipse_torsionless_11(phi, x, y):
@@ -164,7 +165,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return (2*cos(phi)**2*sin(phi)**2*cos(tmax) + 3*sin(phi)**4 +
3*cos(phi)**4)*sin(tmax)**2 - 8*cos(phi)**2*sin(phi)**2*cos(tmax)
+ return (2.0*cos(phi)**2*sin(phi)**2*cos(tmax) + 3.0*sin(phi)**4 +
3.0*cos(phi)**4)*sin(tmax)**2 - 8.0*cos(phi)**2*sin(phi)**2*cos(tmax)
def part_int_daeg2_pseudo_ellipse_torsionless_22(phi, x, y):
@@ -184,7 +185,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return (2*sin(phi)**2 - 2)*cos(tmax)**3 - 3*sin(phi)**2*cos(tmax)**2
+ return 2.0*cos(phi)**2*cos(tmax)**3 + 3.0*sin(phi)**2*cos(tmax)**2
def part_int_daeg2_pseudo_ellipse_torsionless_44(phi, x, y):
@@ -204,7 +205,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return (2*sin(phi)**4*cos(tmax) + 6*cos(phi)**2*sin(phi)**2)*sin(tmax)**2
- (2*sin(phi)**4 + 6*cos(phi)**4)*cos(tmax)
+ return (sin(phi)**4*cos(tmax) + 3.0*cos(phi)**2*sin(phi)**2)*sin(tmax)**2
- (sin(phi)**4 + 3.0*cos(phi)**4)*cos(tmax)
def part_int_daeg2_pseudo_ellipse_torsionless_48(phi, x, y):
@@ -224,7 +225,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return 2*sin(phi)**2*cos(tmax)**3 - 6*sin(phi)**2*cos(tmax)
+ return sin(phi)**2*cos(tmax)**3 - 3.0*sin(phi)**2*cos(tmax)
def part_int_daeg2_pseudo_ellipse_torsionless_55(phi, x, y):
@@ -244,7 +245,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return (2*cos(phi)**2 - 2)*cos(tmax)**3 - 3*cos(phi)**2*cos(tmax)**2
+ return 2.0*sin(phi)**2*cos(tmax)**3 + 3.0*cos(phi)**2*cos(tmax)**2
def part_int_daeg2_pseudo_ellipse_torsionless_88(phi, x, y):
@@ -264,7 +265,7 @@
tmax = tmax_pseudo_ellipse(phi, x, y)
# The theta integral.
- return 2 - 2*cos(tmax)**3
+ return cos(tmax)**3
def pcs_numeric_qr_int_pseudo_ellipse_torsionless(points=None,
max_points=None, theta_x=None, theta_y=None, c=None, full_in_ref_frame=None,
r_pivot_atom=None, r_pivot_atom_rev=None, r_ln_pivot=None, A=None,
R_eigen=None, RT_eigen=None, Ri_prime=None, pcs_theta=None, pcs_theta_err=None,
missing_pcs=None):
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