def test_weights(self):
cb = CalcBox(name="testbox", pos=(0., 0., 0.),
cutoff=2.0,
dim=(100.0, 100.0, 100.0),
inner_dim=(50.0, 50.0, 50.0))
# test all three axis
test_positions = np.column_stack((np.linspace(-55.0, 55.0, 100),
np.zeros(100),
np.zeros(100)))
test_positions = np.append(test_positions, np.column_stack(
(np.zeros(100),
np.linspace(-55.0, 55.0, 100),
np.zeros(100))), axis=0)
test_positions = np.append(test_positions, np.column_stack(
(np.zeros(100),
np.zeros(100),
np.linspace(-55.0, 55.0, 100))),
axis=0)
# and all 8 corners too
a = 37.5
test_positions = np.append(test_positions, np.array((
(-a, -a, -a),
(-a, -a, a),
(-a, a, -a),
(-a, a, -a),
(a, -a, -a),
(a, -a, a),
(a, a, -a),
(a, a, a))),
axis=0)
correct_weights = np.loadtxt("weight_test.csv", delimiter=",")
for i in range(len(test_positions)):
w = cb.get_weight(test_positions[i])
self.assertEqual(correct_weights[i], w)
def test_weights(self):
cb = CalcBox(name="testbox",
pos=(0., 0., 0.),
cutoff=2.0,
dim=(100.0, 100.0, 100.0),
inner_dim=(50.0, 50.0, 50.0))
# test all three axis
test_positions = np.column_stack(
(np.linspace(-55.0, 55.0, 100), np.zeros(100), np.zeros(100)))
test_positions = np.append(test_positions,
np.column_stack(
(np.zeros(100),
np.linspace(-55.0, 55.0,
100), np.zeros(100))),
axis=0)
test_positions = np.append(test_positions,
np.column_stack(
(np.zeros(100), np.zeros(100),
np.linspace(-55.0, 55.0, 100))),
axis=0)
# and all 8 corners too
a = 37.5
test_positions = np.append(test_positions,
np.array(
((-a, -a, -a), (-a, -a, a), (-a, a, -a),
(-a, a, -a), (a, -a, -a), (a, -a, a),
(a, a, -a), (a, a, a))),
axis=0)
correct_weights = np.loadtxt("weight_test.csv", delimiter=",")
for i in range(len(test_positions)):
w = cb.get_weight(test_positions[i])
self.assertEqual(correct_weights[i], w)