Author: bugman
Date: Thu Nov 20 19:25:40 2014
New Revision: 26673
URL: http://svn.gna.org/viewcvs/relax?rev=26673&view=rev
Log:
Fixes for the unit tests of the lib.frame_order_matrix_ops module for the free
rotor isotropic cone.
The S1 order parameter has been eliminated due to angles > pi/2.0 causing the
frame order matrix to
be incorrectly predicted. Therefore all unit tests have been converted to use
the cone opening
angle theta instead. In addition, the
test_compile_2nd_matrix_iso_cone_free_rotor_disorder had been
modified to pass with the incorrect frame order matrix by comparing to the half
cone frame order
matrix rather than the identity frame order matrix.
Modified:
branches/frame_order_cleanup/test_suite/unit_tests/_lib/_frame_order/test_matrix_ops.py
Modified:
branches/frame_order_cleanup/test_suite/unit_tests/_lib/_frame_order/test_matrix_ops.py
URL:
http://svn.gna.org/viewcvs/relax/branches/frame_order_cleanup/test_suite/unit_tests/_lib/_frame_order/test_matrix_ops.py?rev=26673&r1=26672&r2=26673&view=diff
==============================================================================
---
branches/frame_order_cleanup/test_suite/unit_tests/_lib/_frame_order/test_matrix_ops.py
(original)
+++
branches/frame_order_cleanup/test_suite/unit_tests/_lib/_frame_order/test_matrix_ops.py
Thu Nov 20 19:25:40 2014
@@ -39,7 +39,6 @@
from lib.geometry.coord_transform import cartesian_to_spherical,
spherical_to_cartesian
from lib.geometry.rotations import euler_to_R_zyz, two_vect_to_R
from lib.linear_algebra.kronecker_product import kron_prod, transpose_23
-from lib.order.order_parameters import iso_cone_theta_to_S
from status import Status; status = Status()
@@ -378,7 +377,7 @@
# Calculate the frame order matrix.
f2a = compile_2nd_matrix_iso_cone(self.f2_temp, Rx2_eigen_a, pi/4.6,
pi)
- f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp,
Rx2_eigen_b, iso_cone_theta_to_S(pi/4.6))
+ f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp,
Rx2_eigen_b, pi/4.6)
# Print outs.
print_frame_order_2nd_degree(f2a, "Isotropic cone frame order")
@@ -422,31 +421,30 @@
Rx2_eigen = self.calc_Rx2_eigen_axis(0.0, 1.0)
# Calculate the frame order matrix.
- f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
0.0)
+ f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
pi)
# Cannot differentiate full disorder from the half cone in this model!
f2_ref = self.f2_half_cone
# Print outs.
print_frame_order_2nd_degree(self.I_disorder, "Identity for disorder")
- print_frame_order_2nd_degree(f2_ref, "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], f2_ref[i, j])
+ 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_iso_cone_free_rotor_half_cone(self):
- """Check if compile_2nd_matrix_iso_cone() can return the matrix for a
half cone."""
+ """Check if compile_2nd_matrix_iso_cone_free_rotor() can return the
matrix for a half cone."""
# The Kronecker product of the eigenframe rotation.
Rx2_eigen = self.calc_Rx2_eigen_axis(0.0, 1.0)
# Calculate the frame order matrix.
- f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
0.0)
+ f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
pi/2.0)
# Print outs.
print_frame_order_2nd_degree(self.f2_half_cone, "The half cone frame
order matrix")
@@ -460,7 +458,7 @@
def test_compile_2nd_matrix_iso_cone_free_rotor_half_cone_90_y(self):
- """Check if compile_2nd_matrix_iso_cone() can return the matrix for a
half cone rotated 90 degrees about y."""
+ """Check if compile_2nd_matrix_iso_cone_free_rotor() can return the
matrix for a half cone rotated 90 degrees about y."""
# Init.
self.z_axis = array([1, 0, 0], float64)
@@ -469,7 +467,7 @@
Rx2_eigen = self.calc_Rx2_eigen_axis(0.0, 1.0)
# Calculate the frame order matrix.
- f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
0.0)
+ f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
pi/2.0)
# Print outs.
print_frame_order_2nd_degree(self.f2_half_cone_90_y, "The half cone
frame order matrix")
@@ -489,7 +487,7 @@
Rx2_eigen = self.calc_Rx2_eigen_axis(0.0, 1.0)
# Calculate the frame order matrix.
- f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
1.0)
+ f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, Rx2_eigen,
0.0)
# Print outs.
print_frame_order_2nd_degree(self.I_order_free_rotor, "Free rotor
identity for order")
@@ -799,7 +797,7 @@
# Calculate the frame order matrix.
f2a = compile_2nd_matrix_pseudo_ellipse(self.f2_temp, Rx2_eigen_a,
pi/4.6, pi/4.6, pi)
- f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp,
Rx2_eigen_b, iso_cone_theta_to_S(pi/4.6))
+ f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp,
Rx2_eigen_b, pi/4.6)
# Print outs.
print_frame_order_2nd_degree(f2a, "Pseudo-ellipse frame order")
@@ -999,7 +997,7 @@
# Calculate the frame order matrix.
f2a = compile_2nd_matrix_pseudo_ellipse_free_rotor(self.f2_temp,
Rx2_eigen_a, pi/4.6, pi/4.6)
- f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp,
Rx2_eigen_b, iso_cone_theta_to_S(pi/4.6))
+ f2b = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp,
Rx2_eigen_b, pi/4.6)
# Print outs.
print_frame_order_2nd_degree(f2a, "Free rotor pseudo-ellipse frame
order")
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