def setUp(self):
self.compound1 = compounds.Compound({
"a1": "H",
"a2": "O"
}, {"b1": ("a1", "a2", {
'order': 1,
'chirality': None
})}, {"id": "Hydroxide"})
self.compound2 = compounds.Compound(
{
"a1": "H",
"a2": "H",
"a3": "O",
"a4": "H"
}, {
"b1": ("a1", "a3", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
}),
"b3": ("a3", "a4", {
'order': 1,
'chirality': None
})
}, {"id": "Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', 15.7)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
def setUp(self):
self.compound1 = compounds.Compound(
{"a1":"H", "a2":"H", "a3":"O"},
{"b1":("a1", "a3", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None})},
{"id":"Water"})
self.compound2 = compounds.Compound(
{"a1":"H", "a2":"H", "a3":"O", "a4":"H"},
{"b1":("a1", "a3", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None}),
"b3":("a3", "a4", {'order': 1,
'chirality': None})},
{"id":"Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', -1.74)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
self.hydroiodic = Acid(compounds.Compound(
{"a1":"H", "a2":"I"},
{"b1":("a1", "a2", {'order': 1,
'chirality': None})},
{"id":"Hydroiodic acid"}), 'a1', -10)
self.conditions2 = Conditions({'pka': -10, 'acidic':True,
'pka_molecule': self.hydroiodic,
'pka_location': 'a1'})
self.acidbase2 = AcidBase(self.acid1, self.base1, self.conditions2)
self.hydroxide = Base(compounds.Compound(
{"a1":"H", "a2":"O", "a3":"Na"},
{"b1":("a1", "a2", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None})},
{"id":"Sodium Hydroxide"}), 'a2', 15.7)
self.conditions3 = Conditions({'pka': 15.7, 'basic':True,
'pka_molecule': self.hydroxide,
'pka_location': 'a2'})
self.acidbase3 = AcidBase(self.acid1, self.base1, self.conditions3)
class test_acid_base_reaction(unittest.TestCase):
@classmethod
def setUpClass(cls): pass
@classmethod
def tearDownClass(cls): pass
def setUp(self):
self.compound1 = compounds.Compound(
{"a1": "H", "a2": "O"},
{"b1": ("a1", "a2", {'order': 1,
'chirality': None})},
{"id": "Hydroxide"})
self.compound2 = compounds.Compound(
{"a1": "H", "a2": "H", "a3": "O", "a4": "H"},
{"b1": ("a1", "a3", {'order': 1,
'chirality': None}),
"b2": ("a2", "a3", {'order': 1,
'chirality': None}),
"b3": ("a3", "a4", {'order': 1,
'chirality': None})},
{"id": "Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', 15.7)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
def tearDown(self): pass
def test_hydroxide_hydronium(self):
self.maxDiff = None
parts = self.acidbase1.react()
majors, minors = parts.major, parts.minor
major = (Product(compounds.Compound(
{"a1":"H", "a2":"O", "a3":"H"},
{"b1":("a1", "a2", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None})},
{"id":"Conjugate acid of Hydroxide"}), 50),
Product(compounds.Compound(
{"a1":"H", "a2":"O", "a3":"H"},
{"b1":("a1", "a2", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None})},
{"id":"Conjugate base of Hydronium"}), 50))
minor = ()
expected = Products(major, minor)
exp_majors, exp_minors = expected.major, expected.minor
self.assertEqual(exp_minors, minors)
self.assertEqual(exp_majors, majors)
def setUp(self):
self.compound1 = compounds.Compound(
{"a1": "H", "a2": "O"},
{"b1": ("a1", "a2", {'order': 1,
'chirality': None})},
{"id": "Hydroxide"})
self.compound2 = compounds.Compound(
{"a1": "H", "a2": "H", "a3": "O", "a4": "H"},
{"b1": ("a1", "a3", {'order': 1,
'chirality': None}),
"b2": ("a2", "a3", {'order': 1,
'chirality': None}),
"b3": ("a3", "a4", {'order': 1,
'chirality': None})},
{"id": "Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', 15.7)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
class test_AcidBase_class(unittest.TestCase):
@classmethod
def setUpClass(cls): pass
@classmethod
def tearDownClass(cls): pass
def setUp(self):
self.compound1 = compounds.Compound(
{"a1":"H", "a2":"H", "a3":"O"},
{"b1":("a1", "a3", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None})},
{"id":"Water"})
self.compound2 = compounds.Compound(
{"a1":"H", "a2":"H", "a3":"O", "a4":"H"},
{"b1":("a1", "a3", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None}),
"b3":("a3", "a4", {'order': 1,
'chirality': None})},
{"id":"Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', -1.74)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
self.hydroiodic = Acid(compounds.Compound(
{"a1":"H", "a2":"I"},
{"b1":("a1", "a2", {'order': 1,
'chirality': None})},
{"id":"Hydroiodic acid"}), 'a1', -10)
self.conditions2 = Conditions({'pka': -10, 'acidic':True,
'pka_molecule': self.hydroiodic,
'pka_location': 'a1'})
self.acidbase2 = AcidBase(self.acid1, self.base1, self.conditions2)
self.hydroxide = Base(compounds.Compound(
{"a1":"H", "a2":"O", "a3":"Na"},
{"b1":("a1", "a2", {'order': 1,
'chirality': None}),
"b2":("a2", "a3", {'order': 1,
'chirality': None})},
{"id":"Sodium Hydroxide"}), 'a2', 15.7)
self.conditions3 = Conditions({'pka': 15.7, 'basic':True,
'pka_molecule': self.hydroxide,
'pka_location': 'a2'})
self.acidbase3 = AcidBase(self.acid1, self.base1, self.conditions3)
def tearDown(self): pass
def test_constructor_not_raises_TE1(self):
AcidBase(self.acid1, self.base1, {})
def test_constructor_not_raises_TE2(self):
AcidBase(self.acid1, self.base1, self.conditions1)
def test_constructor_raises_TE(self):
with self.assertRaises(TypeError):
AcidBase(self.compound2, self.compound1, [])
def test_get_acid1(self):
self.assertEqual(self.acidbase1.acid, (self.acid1, 'a1'))
def test_get_acid2(self):
self.assertEqual(self.acidbase2.acid,
(self.conditions2.pka_molecule, 'a1'))
def test_get_base1(self):
self.assertEqual(self.acidbase1.base, (self.base1, 'a2'))
def test_get_base2(self):
self.assertEqual(self.acidbase3.base,
(self.conditions3.pka_molecule, 'a2'))
def test_equilibrium1(self):
with self.assertRaises(NoReactionError):
self.acidbase1._equilibrium()
def test_equilibrium2(self):
self.assertEqual((10**8.26, 1), self.acidbase2._equilibrium())
def test_equilibrium3(self):
self.assertEqual((1, 0), self.acidbase3._equilibrium())
def setUp(self):
self.compound1 = compounds.Compound({
"a1": "H",
"a2": "H",
"a3": "O"
}, {
"b1": ("a1", "a3", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
})
}, {"id": "Water"})
self.compound2 = compounds.Compound(
{
"a1": "H",
"a2": "H",
"a3": "O",
"a4": "H"
}, {
"b1": ("a1", "a3", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
}),
"b3": ("a3", "a4", {
'order': 1,
'chirality': None
})
}, {"id": "Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', -1.74)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
self.hydroiodic = Acid(
compounds.Compound({
"a1": "H",
"a2": "I"
}, {"b1": ("a1", "a2", {
'order': 1,
'chirality': None
})}, {"id": "Hydroiodic acid"}), 'a1', -10)
self.conditions2 = Conditions({
'pka': -10,
'acidic': True,
'pka_molecule': self.hydroiodic,
'pka_location': 'a1'
})
self.acidbase2 = AcidBase(self.acid1, self.base1, self.conditions2)
self.hydroxide = Base(
compounds.Compound({
"a1": "H",
"a2": "O",
"a3": "Na"
}, {
"b1": ("a1", "a2", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
})
}, {"id": "Sodium Hydroxide"}), 'a2', 15.7)
self.conditions3 = Conditions({
'pka': 15.7,
'basic': True,
'pka_molecule': self.hydroxide,
'pka_location': 'a2'
})
self.acidbase3 = AcidBase(self.acid1, self.base1, self.conditions3)
class test_AcidBase_class(unittest.TestCase):
@classmethod
def setUpClass(cls):
pass
@classmethod
def tearDownClass(cls):
pass
def setUp(self):
self.compound1 = compounds.Compound({
"a1": "H",
"a2": "H",
"a3": "O"
}, {
"b1": ("a1", "a3", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
})
}, {"id": "Water"})
self.compound2 = compounds.Compound(
{
"a1": "H",
"a2": "H",
"a3": "O",
"a4": "H"
}, {
"b1": ("a1", "a3", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
}),
"b3": ("a3", "a4", {
'order': 1,
'chirality': None
})
}, {"id": "Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', -1.74)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
self.hydroiodic = Acid(
compounds.Compound({
"a1": "H",
"a2": "I"
}, {"b1": ("a1", "a2", {
'order': 1,
'chirality': None
})}, {"id": "Hydroiodic acid"}), 'a1', -10)
self.conditions2 = Conditions({
'pka': -10,
'acidic': True,
'pka_molecule': self.hydroiodic,
'pka_location': 'a1'
})
self.acidbase2 = AcidBase(self.acid1, self.base1, self.conditions2)
self.hydroxide = Base(
compounds.Compound({
"a1": "H",
"a2": "O",
"a3": "Na"
}, {
"b1": ("a1", "a2", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
})
}, {"id": "Sodium Hydroxide"}), 'a2', 15.7)
self.conditions3 = Conditions({
'pka': 15.7,
'basic': True,
'pka_molecule': self.hydroxide,
'pka_location': 'a2'
})
self.acidbase3 = AcidBase(self.acid1, self.base1, self.conditions3)
def tearDown(self):
pass
def test_constructor_not_raises_TE1(self):
AcidBase(self.acid1, self.base1, {})
def test_constructor_not_raises_TE2(self):
AcidBase(self.acid1, self.base1, self.conditions1)
def test_constructor_raises_TE(self):
with self.assertRaises(TypeError):
AcidBase(self.compound2, self.compound1, [])
def test_get_acid1(self):
self.assertEqual(self.acidbase1.acid, (self.acid1, 'a1'))
def test_get_acid2(self):
self.assertEqual(self.acidbase2.acid,
(self.conditions2.pka_molecule, 'a1'))
def test_get_base1(self):
self.assertEqual(self.acidbase1.base, (self.base1, 'a2'))
def test_get_base2(self):
self.assertEqual(self.acidbase3.base,
(self.conditions3.pka_molecule, 'a2'))
def test_equilibrium1(self):
with self.assertRaises(NoReactionError):
self.acidbase1._equilibrium()
def test_equilibrium2(self):
self.assertEqual((10**8.26, 1), self.acidbase2._equilibrium())
def test_equilibrium3(self):
self.assertEqual((1, 0), self.acidbase3._equilibrium())
class test_acid_base_reaction(unittest.TestCase):
@classmethod
def setUpClass(cls):
pass
@classmethod
def tearDownClass(cls):
pass
def setUp(self):
self.compound1 = compounds.Compound({
"a1": "H",
"a2": "O"
}, {"b1": ("a1", "a2", {
'order': 1,
'chirality': None
})}, {"id": "Hydroxide"})
self.compound2 = compounds.Compound(
{
"a1": "H",
"a2": "H",
"a3": "O",
"a4": "H"
}, {
"b1": ("a1", "a3", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
}),
"b3": ("a3", "a4", {
'order': 1,
'chirality': None
})
}, {"id": "Hydronium"})
self.acid1 = Acid(self.compound2, 'a1', -1.74)
self.base1 = Base(self.compound1, 'a2', 15.7)
self.conditions1 = Conditions({})
self.acidbase1 = AcidBase(self.acid1, self.base1, self.conditions1)
def tearDown(self):
pass
def test_hydroxide_hydronium(self):
self.maxDiff = None
parts = self.acidbase1.react()
majors, minors = parts.major, parts.minor
major = (Product(
compounds.Compound({
"a1": "H",
"a2": "O",
"a3": "H"
}, {
"b1": ("a1", "a2", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
})
}, {"id": "Conjugate acid of Hydroxide"}), 50),
Product(
compounds.Compound({
"a1": "H",
"a2": "O",
"a3": "H"
}, {
"b1": ("a1", "a2", {
'order': 1,
'chirality': None
}),
"b2": ("a2", "a3", {
'order': 1,
'chirality': None
})
}, {"id": "Conjugate base of Hydronium"}), 50))
minor = ()
expected = Products(major, minor)
exp_majors, exp_minors = expected.major, expected.minor
self.assertEqual(exp_minors, minors)
self.assertEqual(exp_majors, majors)
def test_constructor_raises_TE(self):
with self.assertRaises(TypeError):
AcidBase(self.compound2, self.compound1, [])
def test_constructor_not_raises_TE2(self):
AcidBase(self.acid1, self.base1, self.conditions1)
def test_constructor_not_raises_TE1(self):
AcidBase(self.acid1, self.base1, {})