def test_fit(self):
a = LocalEncodedAngle()
a.fit(ALL_DATA)
expected = (('C', 'C'), ('C', 'H'), ('C', 'N'), ('C', 'O'),
('H', 'H'), ('H', 'N'), ('H', 'O'), ('N', 'N'),
('N', 'O'), ('O', 'O'))
self.assertEqual(a._pairs, expected)
def test_fit(self):
a = LocalEncodedAngle()
a.fit(ALL_DATA)
expected = set([('C', 'C'), ('C', 'H'), ('C', 'N'), ('C', 'O'),
('H', 'H'), ('H', 'N'), ('H', 'O'), ('N', 'N'),
('N', 'O'), ('O', 'O')])
self.assertEqual(a._pairs, expected)
def test_get_labels(self):
a = LocalEncodedAngle(segments=2)
m = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(m.shape[2], len(labels))
expected = (
'C-H_0.0', 'C-H_3.14159',
'H-H_0.0', 'H-H_3.14159',
)
self.assertEqual(labels, expected)
def test_transform_max_depth1(self):
a = LocalEncodedAngle(max_depth=1)
a.fit(ALL_DATA)
m = a.transform(ALL_DATA)
expected_results = numpy.array([13.078022, 7.028573, 146.255683])
mm = numpy.array([x.sum() for x in m])
try:
numpy.testing.assert_allclose(mm, expected_results)
except AssertionError as e:
self.fail(e)
def test_transform(self):
a = LocalEncodedAngle()
a.fit(ALL_DATA)
m = a.transform([METHANE, MID])
expected_results = numpy.array([42.968775, 53.28433])
mm = numpy.array([x.sum() for x in m])
try:
numpy.testing.assert_allclose(mm, expected_results)
except AssertionError as e:
self.fail(e)
def test_transform(self):
a = LocalEncodedAngle()
a.fit(ALL_DATA)
m = a.transform([METHANE, MID])
expected_results = numpy.array([42.968775,
53.28433])
mm = numpy.array([x.sum() for x in m])
try:
numpy.testing.assert_allclose(mm, expected_results)
except AssertionError as e:
self.fail(e)
def test_get_labels(self):
a = LocalEncodedAngle(segments=2)
m = a.fit_transform([METHANE])
labels = a.get_labels()
self.assertEqual(m.shape[2], len(labels))
expected = (
'C-H_0.0',
'C-H_3.14159',
'H-H_0.0',
'H-H_3.14159',
)
self.assertEqual(labels, expected)
def test_transform_max_depth1(self):
a = LocalEncodedAngle(max_depth=1)
a.fit(ALL_DATA)
m = a.transform(ALL_DATA)
expected_results = numpy.array([13.078022,
7.028573,
146.255683])
mm = numpy.array([x.sum() for x in m])
try:
numpy.testing.assert_allclose(mm, expected_results)
except AssertionError as e:
self.fail(e)
def test_small_to_large(self):
a = LocalEncodedAngle()
a.fit([METHANE])
# This is a cheap test to prevent needing all the values here
expected_results = numpy.array([
0.005350052647, # mean
0.036552192752, # std
0., # min
0.614984152986, # max
9.630094765591, # sum
])
try:
m = a.transform([MID])
val = numpy.array([
m.mean(),
m.std(),
m.min(),
m.max(),
m.sum(),
])
numpy.testing.assert_allclose(val, expected_results)
except AssertionError as e:
self.fail(e)
def test_small_to_large(self):
a = LocalEncodedAngle()
a.fit([METHANE])
# This is a cheap test to prevent needing all the values here
expected_results = numpy.array([
0.005350052647, # mean
0.036552192752, # std
0., # min
0.614984152986, # max
9.630094765591, # sum
])
try:
m = a.transform([MID])
val = numpy.array([
m.mean(),
m.std(),
m.min(),
m.max(),
m.sum(),
])
numpy.testing.assert_allclose(val, expected_results)
except AssertionError as e:
self.fail(e)
def test_form0(self):
a = LocalEncodedAngle(form=0)
m = a.fit_transform([METHANE])
self.assertEqual(m.shape, (1, 5, 100))
def test_add_unknown(self):
a = LocalEncodedAngle(add_unknown=True)
a.fit([METHANE])
m = a.transform([MID])
self.assertEqual(m.shape, (1, 9, 300))
def test_transform_invalid_smoothing(self):
a = LocalEncodedAngle(smoothing='not real"')
with self.assertRaises(KeyError):
a.fit_transform(ALL_DATA)
def test_transform_before_fit(self):
a = LocalEncodedAngle()
with self.assertRaises(ValueError):
a.transform(ALL_DATA)
def test_form0(self):
a = LocalEncodedAngle(form=0)
m = a.fit_transform([METHANE])
self.assertEqual(m.shape, (1, 5, 100))
def test_add_unknown(self):
a = LocalEncodedAngle(add_unknown=True)
a.fit([METHANE])
m = a.transform([MID])
self.assertEqual(m.shape, (1, 9, 300))
def test_transform_invalid_smoothing(self):
a = LocalEncodedAngle(smoothing='not real"')
with self.assertRaises(KeyError):
a.fit_transform(ALL_DATA)
def test_transform_before_fit(self):
a = LocalEncodedAngle()
with self.assertRaises(ValueError):
a.transform(ALL_DATA)
