Author: bugman
Date: Mon Aug 9 15:58:25 2010
New Revision: 11454
URL: http://svn.gna.org/viewcvs/relax?rev=11454&view=rev
Log:
Added 2 more unit tests of compile_2nd_matrix_pseudo_ellipse().
Modified:
1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py
Modified: 1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py
URL:
http://svn.gna.org/viewcvs/relax/1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py?rev=11454&r1=11453&r2=11454&view=diff
==============================================================================
--- 1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py
(original)
+++ 1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py Mon
Aug 9 15:58:25 2010
@@ -47,6 +47,11 @@
# Set up the identity matrices for free rotors.
self.setup_identity_free_rotor()
+ # Out of frame Euler angles.
+ self.out_of_frame_alpha = 1.10714871779
+ self.out_of_frame_beta = 0.841068670568
+ self.out_of_frame_gamma = 5.81953769818
+
def setup_identity(self):
"""Set up a few identity matrices."""
@@ -315,143 +320,7 @@
self.assertAlmostEqual(f2[i, j], self.I_order_free_rotor[i,
j])
- def test_compile_2nd_matrix_pseudo_ellipse_disorder(self):
- """Check if compile_2nd_matrix_pseudo_ellipse() can return the
identity matrix for disorder."""
-
- # Calculate the frame order matrix.
- f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, 0.0, 0.0, pi, pi, pi)
-
- # Print outs.
- print_frame_order_2nd_degree(self.I_disorder, "Identity for
disorder")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.I_disorder[i, j])
-
-
- def test_compile_2nd_matrix_pseudo_ellipse_half_cone(self):
- """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone."""
-
- # Calculate the frame order matrix.
- f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, 0.0, 0.0, pi/2.0, pi/2.0, pi)
-
- # Print outs.
- print_frame_order_2nd_degree(self.f2_half_cone, "The half cone frame
order matrix")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.f2_half_cone[i, j])
-
-
- def test_compile_2nd_matrix_pseudo_ellipse_half_cone_90_y(self):
- """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone rotated 90 degrees about y."""
-
- # Calculate the frame order matrix.
- f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, pi/2.0, 0.0, pi/2.0, pi/2.0, pi)
-
- # Print outs.
- print_frame_order_2nd_degree(self.f2_half_cone_90_y, "The half cone
frame order matrix")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.f2_half_cone_90_y[i,
j])
-
-
- def xxx_test_compile_2nd_matrix_pseudo_ellipse_order(self):
- """Check if compile_2nd_matrix_pseudo_ellipse() can return the
identity matrix for order."""
-
- # Calculate the frame order matrix.
- f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, 0.0, 0.0, 1e-5, 1e-10, 1e-5)
-
- # Print outs.
- print_frame_order_2nd_degree(self.I_order, "Identity for order")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.I_order[i, j])
-
-
- def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_disorder(self):
- """Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can
return the identity matrix for disorder."""
-
- # Calculate the frame order matrix.
- f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, 0.0, 0.0, 0.0, pi, pi)
-
- # Print outs.
- print_frame_order_2nd_degree(self.I_disorder, "Identity for
disorder")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.I_disorder[i, j])
-
-
- def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_half_cone(self):
- """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone."""
-
- # Calculate the frame order matrix (rotated about z by 2pi).
- f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, pi, 0.0, pi, pi/2.0, pi/2.0)
-
- # Print outs.
- print_frame_order_2nd_degree(self.f2_half_cone, "The half cone frame
order matrix")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.f2_half_cone[i, j])
-
-
- def
test_compile_2nd_matrix_pseudo_ellipse_free_rotor_half_cone_90_y(self):
- """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone rotated 90 degrees about y."""
-
- # Calculate the frame order matrix (rotated about z by 2pi).
- f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, pi, pi/2.0, pi, pi/2.0, pi/2.0)
-
- # Print outs.
- print_frame_order_2nd_degree(self.f2_half_cone_90_y, "The half cone
frame order matrix")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.f2_half_cone_90_y[i,
j])
-
-
- def xxx_test_compile_2nd_matrix_pseudo_ellipse_free_rotor_order(self):
- """Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can
return the identity matrix for order."""
-
- # Calculate the frame order matrix.
- f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, 0.0, 0.0, 0.0, 1e-10, 1e-10)
-
- # Print outs.
- print_frame_order_2nd_degree(self.I_order_free_rotor, "Free rotor
identity for order")
- print_frame_order_2nd_degree(f2, "Compiled frame order")
-
- # Check the values.
- for i in range(9):
- for j in range(9):
- print "Element %s, %s." % (i, j)
- self.assertAlmostEqual(f2[i, j], self.I_order_free_rotor[i,
j])
-
-
- def test_compile_2nd_matrix_pseudo_ellipse(self):
+ def test_compile_2nd_matrix_pseudo_ellipse_point1(self):
"""Check the operation of the compile_2nd_matrix_pseudo_ellipse()
function."""
# The real 2nd degree frame order matrix.
@@ -484,3 +353,207 @@
for j in range(9):
print "Element %s, %s." % (i, j)
self.assertAlmostEqual(f2[i, j], real[i, j], 4)
+
+
+ def test_compile_2nd_matrix_pseudo_ellipse_point2(self):
+ """Check the operation of the compile_2nd_matrix_pseudo_ellipse()
function."""
+
+ # The real 2nd degree frame order matrix.
+ real = array(
+ [[ 0.7379, 0, 0, 0,
0.1338, 0, 0, 0, 0.1284],
+ [ 0, 0.6637, 0, -0.1085,
0, 0, 0, 0, 0],
+ [ 0, 0, 0.6603, 0,
0, 0, -0.1181, 0, 0],
+ [ 0, -0.1085, 0, 0.6637,
0, 0, 0, 0, 0],
+ [ 0.1154, 0, 0, 0,
0.6309, 0, 0, 0, 0.2536],
+ [ 0, 0, 0, 0,
0, 0.6196, 0, -0.2336, 0],
+ [ 0, 0, -0.1181, 0,
0, 0, 0.6603, 0, 0],
+ [ 0, 0, 0, 0,
0, -0.2336, 0, 0.6196, 0],
+ [ 0.1467, 0, 0, 0,
0.2353, 0, 0, 0, 0.6180]], float64)
+
+ # Init.
+ x = pi/4.0
+ y = 3.0*pi/8.0
+ z = 40.0 / 360.0 * 2.0 * pi
+
+ # Calculate the matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp, 0,
0, 0, x, y, z)
+
+ # Print out.
+ print_frame_order_2nd_degree(real, "real")
+ print_frame_order_2nd_degree(f2, "calculated")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], real[i, j], 3)
+
+
+ def test_compile_2nd_matrix_pseudo_ellipse_point3(self):
+ """Check the operation of the compile_2nd_matrix_pseudo_ellipse()
function."""
+
+ # The real 2nd degree frame order matrix.
+ real = array(
+ [[ 0.6314, 0.0232, -0.0344, 0.0232,
0.1558, -0.0222, -0.0344, -0.0222, 0.2128],
+ [ 0.0220, 0.6366, 0.0069, -0.1352,
0.0243, -0.0722, 0.0206, -0.0277, -0.0464],
+ [ -0.0332, 0.0097, 0.6137, 0.0222,
0.0668, 0.0173, -0.1967, 0.0489, -0.0336],
+ [ 0.0220, -0.1352, 0.0206, 0.6366,
0.0243, -0.0277, 0.0069, -0.0722, -0.0464],
+ [ 0.1554, 0.0233, 0.0669, 0.0233,
0.6775, 0.0113, 0.0669, 0.0113, 0.1671],
+ [ -0.0222, -0.0738, 0.0188, -0.0286,
0.0113, 0.6310, 0.0507, -0.1502, 0.0109],
+ [ -0.0332, 0.0222, -0.1967, 0.0097,
0.0668, 0.0489, 0.6137, 0.0173, -0.0336],
+ [ -0.0222, -0.0286, 0.0507, -0.0738,
0.0113, -0.1502, 0.0188, 0.6310, 0.0109],
+ [ 0.2132, -0.0465, -0.0324, -0.0465,
0.1667, 0.0110, -0.0324, 0.0110, 0.6201]], float64)
+
+ # Init.
+ x = 60.0 / 360.0 * 2.0 * pi
+ y = 3.0 * pi / 8.0
+ z = pi / 6.0
+
+ # Calculate the matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
self.out_of_frame_alpha, self.out_of_frame_beta, self.out_of_frame_gamma, x,
y, z)
+
+ # Print out.
+ print_frame_order_2nd_degree(real, "real")
+ print_frame_order_2nd_degree(f2, "calculated")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s; diff %s." % (i, j, f2[i, j] - real[i,
j])
+ self.assertAlmostEqual(f2[i, j], real[i, j], 2)
+
+
+ def test_compile_2nd_matrix_pseudo_ellipse_disorder(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse() can return the
identity matrix for disorder."""
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, 0.0, 0.0, pi, pi, pi)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.I_disorder, "Identity for
disorder")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.I_disorder[i, j])
+
+
+ def test_compile_2nd_matrix_pseudo_ellipse_half_cone(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone."""
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, 0.0, 0.0, pi/2.0, pi/2.0, pi)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.f2_half_cone, "The half cone frame
order matrix")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.f2_half_cone[i, j])
+
+
+ def test_compile_2nd_matrix_pseudo_ellipse_half_cone_90_y(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone rotated 90 degrees about y."""
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, pi/2.0, 0.0, pi/2.0, pi/2.0, pi)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.f2_half_cone_90_y, "The half cone
frame order matrix")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.f2_half_cone_90_y[i,
j])
+
+
+ def xxx_test_compile_2nd_matrix_pseudo_ellipse_order(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse() can return the
identity matrix for order."""
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, self.R_temp,
0.0, 0.0, 0.0, 1e-5, 1e-10, 1e-5)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.I_order, "Identity for order")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.I_order[i, j])
+
+
+ def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_disorder(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can
return the identity matrix for disorder."""
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, 0.0, 0.0, 0.0, pi, pi)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.I_disorder, "Identity for
disorder")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.I_disorder[i, j])
+
+
+ def test_compile_2nd_matrix_pseudo_ellipse_free_rotor_half_cone(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone."""
+
+ # Calculate the frame order matrix (rotated about z by 2pi).
+ f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, pi, 0.0, pi, pi/2.0, pi/2.0)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.f2_half_cone, "The half cone frame
order matrix")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.f2_half_cone[i, j])
+
+
+ def
test_compile_2nd_matrix_pseudo_ellipse_free_rotor_half_cone_90_y(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse() can return the
matrix for a half cone rotated 90 degrees about y."""
+
+ # Calculate the frame order matrix (rotated about z by 2pi).
+ f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, pi, pi/2.0, pi, pi/2.0, pi/2.0)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.f2_half_cone_90_y, "The half cone
frame order matrix")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.f2_half_cone_90_y[i,
j])
+
+
+ def xxx_test_compile_2nd_matrix_pseudo_ellipse_free_rotor_order(self):
+ """Check if compile_2nd_matrix_pseudo_ellipse_free_rotor() can
return the identity matrix for order."""
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
self.R_temp, 0.0, 0.0, 0.0, 1e-10, 1e-10)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.I_order_free_rotor, "Free rotor
identity for order")
+ print_frame_order_2nd_degree(f2, "Compiled frame order")
+
+ # Check the values.
+ for i in range(9):
+ for j in range(9):
+ print "Element %s, %s." % (i, j)
+ self.assertAlmostEqual(f2[i, j], self.I_order_free_rotor[i,
j])
r11454 - /1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py