Author: bugman
Date: Mon Aug 9 10:28:53 2010
New Revision: 11438
URL: http://svn.gna.org/viewcvs/relax?rev=11438&view=rev
Log:
Wrote 4 unit tests for the compile_2nd_matrix_iso_cone*() frame order
functions.
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=11438&r1=11437&r2=11438&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 10:28:53 2010
@@ -22,7 +22,7 @@
# Python module imports.
from math import pi
-from numpy import array, float64, zeros
+from numpy import array, eye, float64, zeros
from unittest import TestCase
# relax module imports.
@@ -34,8 +34,166 @@
class Test_frame_order_matrix_ops(TestCase):
"""Unit tests for the maths_fns.frame_order_matrix_ops relax module."""
-
- def test_compile_2nd_matrix_pseudo_ellipse(self):
+ def setUp(self):
+ """Initialise a few data structures for the tests."""
+
+ # Temp storage.
+ self.f2_temp = zeros((9, 9), float64)
+
+ # Set up the identity matrices.
+ self.setup_identity()
+
+ # Set up the identity matrices for free rotors.
+ self.setup_identity_free_rotor()
+
+
+ def setup_identity(self):
+ """Set up a few identity matrices."""
+
+ # The order identity matrix.
+ self.I_order = zeros((9, 9), float64)
+ for i in range(9):
+ self.I_order[i, i] = 1.0
+
+ # The disorder identity matrix.
+ data = [[0, 0, 1.0/3.0],
+ [4, 4, 1.0/3.0],
+ [8, 8, 1.0/3.0],
+ [0, 4, 1.0/3.0],
+ [4, 0, 1.0/3.0],
+ [0, 8, 1.0/3.0],
+ [8, 0, 1.0/3.0],
+ [4, 8, 1.0/3.0],
+ [8, 4, 1.0/3.0]]
+ self.I_disorder = zeros((9, 9), float64)
+ for i, j, val in data:
+ self.I_disorder[i, j] = val
+
+
+ def setup_identity_free_rotor(self):
+ """Set up a few identity matrices."""
+
+ # The order identity matrix for the free rotors.
+ data = [[0, 0, 0.5],
+ [1, 1, 0.5],
+ [3, 3, 0.5],
+ [4, 4, 0.5],
+ [0, 4, 0.5],
+ [4, 0, 0.5],
+ [1, 3, -0.5],
+ [3, 1, -0.5],
+ [8, 8, 1.0]]
+ self.I_order_free_rotor = zeros((9, 9), float64)
+ for i, j, val in data:
+ self.I_order_free_rotor[i, j] = val
+
+ # The disorder identity matrix for the free rotors.
+ data = [[0, 0, 0.25],
+ [1, 1, 0.125],
+ [3, 3, 0.125],
+ [4, 4, 0.25],
+ [0, 4, 0.25],
+ [4, 0, 0.25],
+ [1, 3, -0.125],
+ [3, 1, -0.125],
+ [0, 8, 0.5],
+ [8, 0, 0.5],
+ [4, 8, 0.5],
+ [8, 4, 0.5]]
+ self.I_disorder_free_rotor = zeros((9, 9), float64)
+ for i, j, val in data:
+ self.I_disorder_free_rotor[i, j] = val
+
+
+ def test_compile_2nd_matrix_iso_cone_disorder(self):
+ """Check if compile_2nd_matrix_iso_cone() can return the identity
matrix for disorder."""
+
+ # Init.
+ R = eye(3)
+ z_axis = array([0, 0, 1], float64)
+ cone_axis = zeros(3, float64)
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_iso_cone(self.f2_temp, R, 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_iso_cone_order(self):
+ """Check if compile_2nd_matrix_iso_cone() can return the identity
matrix for order."""
+
+ # Init.
+ R = eye(3)
+ z_axis = array([0, 0, 1], float64)
+ cone_axis = zeros(3, float64)
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_iso_cone(self.f2_temp, R, 0.0, 0.0, 0.0,
1e-5, 1e-10)
+
+ # 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_iso_cone_free_rotor_disorder(self):
+ """Check if compile_2nd_matrix_iso_cone_free_rotor() can return the
identity matrix for disorder."""
+
+ # Init.
+ R = eye(3)
+ z_axis = array([0, 0, 1], float64)
+ cone_axis = zeros(3, float64)
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, R, z_axis,
cone_axis, 0.0, 1.0, -0.5)
+
+ # Print outs.
+ print_frame_order_2nd_degree(self.I_disorder_free_rotor, "Free rotor
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_free_rotor[i, j])
+
+
+ def test_compile_2nd_matrix_iso_cone_free_rotor_order(self):
+ """Check if compile_2nd_matrix_iso_cone_free_rotor() can return the
identity matrix for order."""
+
+ # Init.
+ R = eye(3)
+ z_axis = array([0, 0, 1], float64)
+ cone_axis = zeros(3, float64)
+
+ # Calculate the frame order matrix.
+ f2 = compile_2nd_matrix_iso_cone_free_rotor(self.f2_temp, R, z_axis,
cone_axis, 0.0, 1.0, 1.0)
+
+ # 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 xest_compile_2nd_matrix_pseudo_ellipse(self):
"""Check the operation of the compile_2nd_matrix_pseudo_ellipse()
function."""
# The real 2nd degree frame order matrix.
r11438 - /1.3/test_suite/unit_tests/_maths_fns/test_frame_order_matrix_ops.py