def test_calculate_angle():
"""Test that calculate_angle function calculates what we expect."""
r1 = np.array([0, 0, -1])
r2 = np.array([0, 0, 0])
r3 = np.array([1, 0, 0])
expected_angle_deg = 90.0
expected_angle = np.deg2rad(expected_angle_deg)
calculated_angle = molecool.calculate_angle(r1, r2, r3)
calculated_angle_deg = molecool.calculate_angle(r1, r2, r3, degrees=True)
assert expected_angle == calculated_angle
assert expected_angle_deg == calculated_angle_deg
def test_calculate_angle():
"""
Testing the calculate_angle function
"""
r1 = np.array([0, 0, -1])
r2 = np.array([0, 0, 0])
r3 = np.array([1, 0, 0])
expected_angle = 90
calculated_angle = molecool.calculate_angle(r1, r2, r3, degrees=True)
expected_angle_rad = np.pi / 2
calculated_angle_rad = molecool.calculate_angle(r1, r2, r3)
assert pytest.approx(expected_angle) == calculated_angle
assert pytest.approx(expected_angle_rad) == calculated_angle_rad
def test_calculate_angle_many(p1, p2, p3, expected_angle):
"""
Calculated
"""
calculated_value = molecool.calculate_angle(p1, p2, p3, degrees=True)
assert pytest.approx(expected_angle) == calculated_value
def test_calculate_angle():
r1 = np.array([0, 0, -1])
r2 = np.array([0, 0, 0])
r3 = np.array([1, 0, 0])
expected_angle = 90
calculated_angle = molecool.calculate_angle(r1, r2, r3, degrees=True)
assert expected_angle == calculated_angle #For an assert statement: If it is true, nothing happens. If it is falwe, there is an assertion error.
def test_calculate_angle():
r1 = np.array([0, 0, -1])
r2 = np.array([0, 0, 0])
r3 = np.array([1, 0, 0])
expected = 90
actual = molecool.calculate_angle(r1, r2, r3, True)
assert pytest.approx(expected, abs=1e-2) == actual
def test_calculate_angle():
rA = np.array([1, 0, 0])
rB = np.array([0, 0, 0])
rC = np.array([0, 1, 0])
expected_angle = 180
calculated_angle = molecool.calculate_angle(rA, rB, rC, degrees=True)
assert pytest.approx(expected_angle, calculated_angle)
def test_angle():
r1 = np.array([0.0, 0.0, -1.0])
r2 = np.array([0.0, 0.0, 0.0])
r3 = np.array([1.0, 0.0, 0.0])
expect_value = 90.0
calculate_value = mol.calculate_angle(r1, r2, r3, degrees=True)
assert pytest.approx(expect_value, abs=1e-2) == calculate_value
def test_calculate_angle():
r1 = np.array([0, 0, -1])
r2 = np.array([0, 0, 0])
r3 = np.array([1, 0, 0])
expected_angle = 90
calculated_angle = molecool.calculate_angle(r1, r2, r3, True)
assert expected_angle == calculated_angle
def test_calculate_angle():
r1 = np.array([1, 0, 0])
r2 = np.array([0, 0, 0])
r3 = np.array([0, 1, 0])
expected_value = 90
calculate_angle = molecool.calculate_angle(r1, r2, r3, degrees=True)
assert pytest.approx(expected_value) == calculate_angle
def test_calculate_angle():
p1 = np.array([0, 0, -1])
p2 = np.array([0, 0, 0])
p3 = np.array([1, 0, 0])
expected_angle = 90.0
calculated_angle = molecool.calculate_angle(p1, p2, p3, degrees=True)
assert pytest.approx(expected_angle) == calculated_angle
def test_calculate_angle(rA, rB, rC, expected_angle):
#rA = np.array([0, 0, 1])
#rB = np.array([0, 0, 0])
#rC = np.array([0, 1, 0])
#expected_angle = 90. # in degrees
calculated_angle = molecool.calculate_angle(rA, rB, rC, degrees=True)
assert calculated_angle == expected_angle
def test_calculate_angle():
"""Test the calculate_angle function"""
r1 = np.array([1, 0, 0])
r2 = np.array([0, 0, 0])
r3 = np.array([0, 1, 0])
expected_value = 90
calculated_value = molecool.calculate_angle(r1, r2, r3, degrees=True)
assert expected_value == calculated_value
def test_calculate_angle():
rA = np.array([0.0, 0.0, -1.0])
rB = np.array([0.0, 0.0, 0.0])
rC = np.array([1.0, 0.0, 0.0])
expected_angle = 90
calculated_angle = molecool.calculate_angle(rA, rB, rC, degrees=True)
assert expected_angle == calculated_angle
def test_calculate_angle():
r1 = np.array([1, 0, 0])
r2 = np.array([0, 0, 0])
r3 = np.array([0, 1, 0])
#expected_angle = 3.14/2
expected_angle = 90
calculated_angle = molecool.calculate_angle(r1, r2, r3, degrees=True)
assert pytest.approx(expected_angle, abs=1e-2) == calculated_angle
def test_calculate_angle():
rA = np.array([0, 0, -1])
rB = np.array([0, 0, 0])
rC = np.array([1, 0, 0])
expected_angle = 90
calculated_angle = molecool.calculate_angle(rA, rB, rC, degrees=True)
# test: compare expected result and calculated result (from your code)
assert pytest.approx(expected_angle) == calculated_angle
def test_calculate_angle():
theta1 = np.array([0, 0, -1])
theta2 = np.array([0, 0, 0])
theta3 = np.array([1, 0, 0])
expected_angle = 90
calculated_angle = molecool.calculate_angle(theta1,
theta2,
theta3,
degrees=True)
assert expected_angle == calculated_angle
def test_calculate_angle_many(p1, p2, p3, expected_angle):
calculated_angle = molecool.calculate_angle(p1, p2, p3, degrees = True)
assert pytest.approx(expected_angle, abs=1e-2) == calculated_angle
def test_calculate_angle_many(p1, p2, p3, expected_angle):
calculated_angle = molecool.calculate_angle(p1, p2, p3, degrees=True)
assert expected_angle == pytest.approx(calculated_angle), F'{calculated_angle} {expected_angle}'
def test_calculate_angle_radians(r1, r2, r3, expected_angle): calculated_value = molecool.calculate_angle(r1, r2, r3) expected_angle_radians = np.radians(expected_angle) assert pytest.approx(expected_angle_radians, abs=1e-2) == calculated_value
def test_calculate_angle(r1, r2, r3, expected_angle): """Test the calculate_angle function""" calculated_value = molecool.calculate_angle(r1, r2, r3, degrees=True) assert pytest.approx(expected_angle, abs=1e-2) == calculated_value
def test_calculate_angle_many(p1, p2, p3, expected_angle):
calculated_value = molecool.calculate_angle(p1, p2, p3, True)
assert pytest.approx(expected_angle) == calculated_value
def test_calculate_angle(r1, r2, r3, expected_angle):
calculated_angle = round(molecool.calculate_angle(r1, r2, r3), 3)
#The approx function is useful when you do numerical comparisons.
assert pytest.approx(expected_angle, abs=1e-2) == calculated_angle
def test_calculate_angle_radians(p1, p2, p3, expected_angle):
calculated_angle = molecool.calculate_angle(p1, p2, p3, degrees=False)
assert pytest.approx(expected_angle) == calculated_angle
def test_calculate_angle(p1,p2,p3,expected_angle):
calc_angle = molecool.calculate_angle(p1,p2,p3,degrees=True)
assert calc_angle == pytest.approx(expected_angle)
def test_calculate_angle_many(pA, pB, pC, expected_angle):
calculated_angle = molecool.calculate_angle(pA, pB, pC, degrees=True)
assert pytest.approx(calculated_angle) == expected_angle
def test_calculated_angle_many(p1, p2, p3, expected_angle):
calculated_angle = molecool.calculate_angle(p1, p2, p3, degrees=True)
assert calculated_angle == expected_angle
