def setUp(self):
"""
Initialize necessary variables for the TestQuantityDictionaryConversion unit test
"""
self.class_dict = {
'ScalarQuantity': quantity.ScalarQuantity,
'ArrayQuantity': quantity.ArrayQuantity,
'np_array': numpy.array
}
self.empty_scalar = quantity.ScalarQuantity()
self.minimal_scalar = quantity.ScalarQuantity(value=5)
self.know_scalar = quantity.ScalarQuantity(value=2.4, units='kcal/mol')
self.uncertain_scalar = quantity.ScalarQuantity(value=3,
uncertainty=0.2)
self.empty_array = quantity.ArrayQuantity()
self.minimal_array = quantity.ArrayQuantity(
value=numpy.array([[1, 2, 3], [4, 5, 6], [7, 8, 9]]))
self.known_array = quantity.ArrayQuantity(value=numpy.array(
[[1.2, 2.4, 3.4], [4.8, 5.0, 6.0], [7.4, 8.6, 9]]),
units='kcal/mol')
self.uncertain_array = quantity.ArrayQuantity(
value=numpy.array([[1.2, 2.4, 3.4], [4.8, 5.0, 6.0],
[7.4, 8.6, 9.0]]),
uncertainty=numpy.array([[0.2, 0.4, 0.6], [0.6, 0.4, 0.2],
[0.8, 0.2, 0.4]]))
def setUp(self):
"""
A function run before each unit test in this class. This tests the creation of several both ScalarQuantity
and ArrayQuantity objects
"""
self.Cp = quantity.Quantity(
[-6.51, -5.19333, -4.47333, -3.76, -3.44333, -2.94667, -2.47],
'cal/(mol*K)', '+|-',
[2.72057, 3.42407, 4.84068, 5.11681, 5.13207, 5.8757, 8.29108])
self.v = quantity.Quantity([5, 10, 12], 'cm/s', '*|/', [1.2, 0.4, 1])
self.H = quantity.Quantity(33.1097, 'kcal/mol', '+|-', 24.8344)
self.A = quantity.Quantity(7.25e+13, 'cm^3/(mol*s)', '*|/', 5)
self.Cp_array = quantity.ArrayQuantity(
[-6.51, -5.19333, -4.47333, -3.76, -3.44333, -2.94667, -2.47],
'cal/(mol*K)',
[2.72057, 3.42407, 4.84068, 5.11681, 5.13207, 5.8757, 8.29108],
'+|-')
self.v_array = quantity.ArrayQuantity([5, 10, 12], 'cm/s',
[1.2, 0.4, 1], '*|/')
self.H_scalar = quantity.ScalarQuantity(
33.1097,
'kcal/mol',
24.8344,
'+|-',
)
self.A_scalar = quantity.ScalarQuantity(7.25e+13, 'cm^3/(mol*s)', 5,
'*|/')
def test_array_make_object(self):
"""
Test the `make_object` method of ArrayQuantity objects
"""
empty_array = quantity.ArrayQuantity()
minimal_array = quantity.ArrayQuantity()
known_array = quantity.ArrayQuantity()
uncertain_array = quantity.ArrayQuantity()
minimal_dict = {
'class': 'ArrayQuantity',
'value': {
'class': 'np_array',
'object': [[1, 2, 3], [4, 5, 6], [7, 8, 9]]
}
}
known_dict = {
'class': 'ArrayQuantity',
'value': {
'class': 'np_array',
'object': [[1.2, 2.4, 3.4], [4.8, 5.0, 6.0], [7.4, 8.6, 9]]
},
'units': 'kcal/mol'
}
uncertain_dict = {
'class': 'ArrayQuantity',
'value': {
'class': 'np_array',
'object': [[1.2, 2.4, 3.4], [4.8, 5.0, 6.0], [7.4, 8.6, 9.0]]
},
'uncertainty': {
'class': 'np_array',
'object': [[0.2, 0.4, 0.6], [0.6, 0.4, 0.2], [0.8, 0.2, 0.4]]
},
'uncertaintyType': '+|-'
}
empty_array.make_object({}, self.class_dict)
minimal_array.make_object(minimal_dict, self.class_dict)
known_array.make_object(known_dict, self.class_dict)
uncertain_array.make_object(uncertain_dict, self.class_dict)
self.assertEqual(empty_array.as_dict(), self.empty_array.as_dict())
self.assertEqual(minimal_array.as_dict(), self.minimal_array.as_dict())
self.assertEqual(known_array.as_dict(), self.known_array.as_dict())
self.assertEqual(uncertain_array.as_dict(),
self.uncertain_array.as_dict())