Author: bugman
Date: Thu Aug 12 11:10:33 2010
New Revision: 11486
URL: http://svn.gna.org/viewcvs/relax?rev=11486&view=rev
Log:
Added 2 unit tests for the compile_2nd_matrix_free_rotor() frame order
function.
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=11486&r1=11485&r2=11486&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 Thu
Aug 12 11:10:33 2010
@@ -27,6 +27,7 @@
# relax module imports.
from generic_fns.frame_order import print_frame_order_2nd_degree
+from maths_fns.coord_transform import cartesian_to_spherical
from maths_fns.frame_order_matrix_ops import *
from maths_fns.kronecker_product import transpose_23
from maths_fns.order_parameters import iso_cone_theta_to_S
@@ -150,6 +151,69 @@
self.I_disorder_free_rotor[i, j] = val
+ def test_compile_2nd_matrix_free_rotor_point1(self):
+ """Check the operation of the compile_2nd_matrix_free_rotor()
function."""
+
+ # The simulated in frame free rotor 2nd degree frame order matrix
(1e6 ensembles).
+ real = array(
+ [[ 0.5001, 0.0001, 0, 0.0001,
0.4999, 0, 0, 0, 0],
+ [ -0.0001, 0.5001, 0, -0.4999,
0.0001, 0, 0, 0, 0],
+ [ 0, 0, 0.0006, 0,
0, -0.0005, 0, 0, 0],
+ [ -0.0001, -0.4999, 0, 0.5001,
0.0001, 0, 0, 0, 0],
+ [ 0.4999, -0.0001, 0, -0.0001,
0.5001, 0, 0, 0, 0],
+ [ 0, 0, 0.0005, 0,
0, 0.0006, 0, 0, 0],
+ [ 0, 0, 0, 0,
0, 0, 0.0006, -0.0005, 0],
+ [ 0, 0, 0, 0,
0, 0, 0.0005, 0.0006, 0],
+ [ 0, 0, 0, 0,
0, 0, 0, 0, 1.0000]])
+
+ # Calculate the matrix.
+ f2 = compile_2nd_matrix_free_rotor(self.f2_temp, self.R_temp,
self.z_axis, self.cone_axis, 0, 0)
+
+ # Print out.
+ print_frame_order_2nd_degree(real, "real")
+ print_frame_order_2nd_degree(f2, "calculated")
+ print_frame_order_2nd_degree(real-f2, "difference")
+
+ # 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.assert_(abs(f2[i, j] - real[i, j]) < 1e-3)
+
+
+ def test_compile_2nd_matrix_free_rotor_point2(self):
+ """Check the operation of the compile_2nd_matrix_free_rotor()
function."""
+
+ # The simulated free rotor 2nd degree frame order matrix (1e6
ensembles, axis=[2,1,3]).
+ real = array(
+ [[ 0.3367, -0.0100, -0.0307, -0.0100,
0.3521, -0.0152, -0.0307, -0.0152, 0.3112],
+ [ -0.0104, 0.3520, -0.0152, -0.2908,
-0.0559, 0.2602, 0.1989, -0.1685, 0.0664],
+ [ -0.0306, -0.0155, 0.3112, 0.1991,
-0.1683, 0.0666, 0.2399, 0.2092, 0.1989],
+ [ -0.0104, -0.2908, 0.1989, 0.3520,
-0.0559, -0.1685, -0.0152, 0.2602, 0.0664],
+ [ 0.3520, -0.0563, -0.1684, -0.0563,
0.4362, -0.0841, -0.1684, -0.0841, 0.2118],
+ [ -0.0153, 0.2602, 0.0661, -0.1684,
-0.0844, 0.2117, 0.2093, -0.0740, 0.0997],
+ [ -0.0306, 0.1991, 0.2399, -0.0155,
-0.1683, 0.2092, 0.3112, 0.0666, 0.1989],
+ [ -0.0153, -0.1684, 0.2093, 0.2602,
-0.0844, -0.0740, 0.0661, 0.2117, 0.0997],
+ [ 0.3113, 0.0663, 0.1991, 0.0663,
0.2117, 0.0993, 0.1991, 0.0993, 0.4770]])
+
+ # The cone axis.
+ r, theta, phi = cartesian_to_spherical([2, 1, 3])
+
+ # Calculate the matrix.
+ f2 = compile_2nd_matrix_free_rotor(self.f2_temp, self.R_temp,
self.z_axis, self.cone_axis, theta, phi)
+
+ # Print out.
+ print_frame_order_2nd_degree(real, "real")
+ print_frame_order_2nd_degree(f2, "calculated")
+ print_frame_order_2nd_degree(real-f2, "difference")
+
+ # 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.assert_(abs(f2[i, j] - real[i, j]) < 1e-3)
+
+
def test_compile_2nd_matrix_iso_cone_disorder(self):
"""Check if compile_2nd_matrix_iso_cone() can return the identity
matrix for disorder."""
r11486 - /1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py