def test_computeRMSD_Random(self):
"""3. for two random sets of points, rmsd(x,y) == rmsd(y,x)"""
min = -10000.
max = 10000.
num_points = 20
dimension = 3
point_list_1 = RandomArray.uniform(min, max, (num_points, dimension))
point_list_2 = RandomArray.uniform(min, max, (num_points, dimension))
self.assertEqual(
rmsd.RMSDCalculator(point_list_1).computeRMSD(point_list_2),
rmsd.RMSDCalculator(point_list_2).computeRMSD(point_list_1))
def test_computeRMSD_RandomOffset(self):
"""5. offset point by random value returns offset*sqrt(3)"""
min = -10000.
max = 10000.
num_points = 20
dimension = 3
point_list_1 = RandomArray.uniform(min, max, (num_points, dimension))
delta = point_list_1[0][0]
point_list_2 = point_list_1 + delta
answer = rmsd.RMSDCalculator(point_list_1).computeRMSD(point_list_2)
self.assertEqual(round(answer, self.decimals),
round(abs(delta) * math.sqrt(3.0), self.decimals))
def test_computeRMSD_noRefCoords(self):
"""4. raise ValueError if the reference coords have not been set"""
ruler = rmsd.RMSDCalculator()
self.assertRaises(ValueError, ruler.computeRMSD, self.point_list_1)
def test_computeRMSD_dimensions(self):
"""2. raise ValueError for input of unlike dimensions"""
ruler = rmsd.RMSDCalculator(self.point_list_0)
self.assertRaises(ValueError, ruler.computeRMSD, self.point_list_1)
def test_computeRMSD_KnowValues(self):
"""1. should return known result with known input"""
for ref, input, known in self.knowValues:
self.assertEqual(known,
rmsd.RMSDCalculator(ref).computeRMSD(input))