def setUp(self):
self.m = Mixture()
self.m.add_many('methane propane n-pentane n-decane n-hexadecane',
'0.822 0.088 0.050 0.020 0.020')
self.s = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode='constants')
def setUp(self):
K0InteractionParameter.objects.all().delete()
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.methane = Compound.objects.get(name='METHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.2)
self.s = EosSetup.objects.create(eos='RKPR')
def setUp(self):
self.GC = Mixture()
elementos = ['methane', 'n-butane', 'n-heptane']
fracciones = [0.5, 0.2, 0.3]
for elemento, fraccion in zip(elementos, fracciones):
self.GC[elemento] = fraccion
self.GC.sort(True)
self.setup = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
self.setup.set_interaction('k0', 'methane', 'n-butane', 0.02613)
self.setup.set_interaction('k0', 'methane', 'n-heptane', 0.05613)
def test_matrix_tstar(self):
m = Mixture()
m['ethane'] = 0.1
m['methane'] = 0.9
s = EosSetup.objects.create(eos='PR')
s.set_interaction('tstar', 'ethane', 'methane', value=0.43)
assert_array_equal(s.tstar(m), np.array([[0, 0.43], [0.43, 0]]))
class TestIsochore(TestCase):
def setUp(self):
self.m = Mixture()
self.m.add_many('methane propane n-pentane n-decane n-hexadecane',
'0.822 0.088 0.050 0.020 0.020')
self.s = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode='constants')
def test_isochore_input(self):
flash_txt = Isochore(v=10.,
ts=467.01,
ps=3.86,
t_sup=465.0,
t_step=5.0,
t_inf=270.0,
mixture=self.m,
setup=self.s).get_txt()
#open('isochore_input_generated.txt', 'w').write(flash_txt)
self.assertEqual(
flash_txt,
open(os.path.join(__location__,
'isochore_input_expected.txt')).read())
def test_simple_isochore(self):
iso = Isochore(v=10.,
ts=467.01,
ps=3.86,
t_sup=465.0,
t_step=5.0,
t_inf=270.0,
mixture=self.m,
setup=self.s)
iso._calc()
#assert_array_equal(.x, np.array([0., 1., 0]))
assert_array_almost_equal(iso.t[[0, -1]], np.array([467.01, 270.0]))
assert_array_almost_equal(iso.p[[0, -1]], np.array([3.86, 2.1]))
self.assertEqual(iso.t.size, 41)
self.assertEqual(iso.p.size, 41)
assert_array_almost_equal(iso.t_monophasic[[0, -1]],
np.array([467.01, 1002.01]))
assert_array_almost_equal(iso.p_monophasic[[0, -1]],
np.array([3.86, 8.356]))
self.assertEqual(iso.t_monophasic.size, 108)
self.assertEqual(iso.p_monophasic.size, 108)
def test_matrix_kij_rkpr(self):
m = Mixture()
m['ethane'] = 0.1
m['methane'] = 0.8
m['co2'] = 0.1
s = EosSetup.objects.create(eos='RKPR')
s.set_interaction('kij', 'ethane', 'co2', value=0.43)
assert_array_equal(s.kij(m),
np.array([[0, 0, 0.43], [0, 0, 0.], [0.43, 0, 0]]))
def test_defaults_priority(self):
K0InteractionParameter.objects.all().delete()
m = Mixture()
m.add(self.methane, 0.5)
m.add(self.co2, 0.5)
user = User.objects.create(username='******')
s = EosSetup.objects.create(eos='SRK', user=user)
# default staff
set_interaction('lij', self.methane, self.co2, value=0.4, eos='SRK')
assert_array_equal(s.lij(m), np.array([[0., 0.4], [0.4, 0.]]))
# now user defined
set_interaction('lij',
self.methane,
self.co2,
value=0.6,
user=user,
eos='SRK')
assert_array_equal(s.lij(m), np.array([[0., 0.6], [0.6, 0.]]))
# now setup
s.set_interaction('lij', self.methane, self.co2, value=0.9)
assert_array_equal(s.lij(m), np.array([[0., 0.9], [0.9, 0.]]))
def test_simple_rkpr_env(self):
m = Mixture()
m.add_many('methane propane n-pentane n-decane n-hexadecane',
'0.822 0.088 0.050 0.020 0.020')
s = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode='constants')
m.get_envelope(setup=s)
def test_complex_lij_(self):
GC = Mixture()
elementos = [
'methane', 'n-butane', 'n-heptane', 'n-decane', 'n-tetradecane'
]
fracciones = [0.80, 0.14, 0.04, 0.014, 0.006]
for elemento, fraccion in zip(elementos, fracciones):
GC[elemento] = fraccion
GC.sort(True)
setup1 = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
setup1.set_interaction('k0', 'methane', 'n-butane', 0.02613)
setup1.set_interaction('k0', 'methane', 'n-heptane', 0.05613)
setup1.set_interaction('k0', 'methane', 'n-decane', 0.08224)
setup1.set_interaction('k0', 'methane', 'n-tetradecane', 0.10738)
setup1.set_interaction('lij', 'methane', 'n-butane', -0.06565)
setup1.set_interaction('lij', 'methane', 'n-heptane', -0.11875)
setup1.set_interaction('lij', 'methane', 'n-decane', -0.14551)
setup1.set_interaction('lij', 'methane', 'n-tetradecane', -0.13602)
setup1.set_interaction('lij', 'n-butane', 'n-heptane', -0.01754)
setup1.set_interaction('lij', 'n-butane', 'n-decane', -0.02433)
setup1.set_interaction('lij', 'n-butane', 'n-tetradecane', -0.02203)
setup1.set_interaction('lij', 'n-heptane', 'n-decane', -0.00586)
setup1.set_interaction('lij', 'n-heptane', 'n-tetradecane', -0.00388)
setup1.set_interaction('lij', 'n-decane', 'n-tetradecane', 0.00188)
setup_lij_menos20 = EosSetup.objects.create(
eos='RKPR', kij_mode=EosSetup.T_DEP, lij_mode=EosSetup.CONSTANTS)
setup_lij_menos20.set_interaction_matrix('k0', GC, setup1.k0(GC))
assert_array_equal(
setup1.k0(GC) - setup_lij_menos20.k0(GC), np.zeros((5, 5)))
setup_lij_menos20.set_interaction_matrix('lij', GC, setup1.lij(GC))
assert_array_equal(
setup1.lij(GC) - setup_lij_menos20.lij(GC), np.zeros((5, 5)))
def test_auto_tstart(self):
m = Mixture()
m.add(self.ethane, 0.5)
m.add(self.co2, 0.5)
assert self.ethane < self.co2
s = EosSetup.objects.create(eos='RKPR', kij_mode=EosSetup.T_DEP)
assert_array_equal(
s.tstar(m), np.array([[0., self.ethane.tc], [self.ethane.tc, 0.]]))
class TestK0(TestCase):
def setUp(self):
K0InteractionParameter.objects.all().delete()
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.methane = Compound.objects.get(name='METHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.2)
self.s = EosSetup.objects.create(eos='RKPR')
def test_all_zeros_by_default(self):
assert_array_equal(self.s.k0(self.m), np.zeros((3, 3)))
def test_there_is_a_global_k(self):
k = K0InteractionParameter.objects.create(eos='RKPR', value=0.1)
k.compounds.add(self.ethane)
k.compounds.add(self.methane)
expected = np.zeros((3, 3))
expected[0, 2] = expected[2, 0] = k.value
assert_array_equal(self.s.k0(self.m), expected)
def test_there_is_a_global_k_a_setup_override(self):
set_interaction('k0', self.ethane, self.methane, eos='RKPR', value=0.1)
k2 = self.s.set_interaction('k0', self.ethane, self.methane, value=0.2)
expected = np.zeros((3, 3))
expected[0, 2] = expected[2, 0] = k2.value
assert_array_equal(self.s.k0(self.m), expected)
def test_global_k_for_same_custom_for_other_interaction(self):
k = set_interaction('k0',
self.ethane,
self.methane,
value=0.1,
eos='RKPR')
k2 = self.s.set_interaction('k0', self.ethane, self.co2, value=0.2)
expected = np.zeros((3, 3))
expected[0, 1] = expected[1, 0] = k2.value
expected[0, 2] = expected[2, 0] = k.value
assert_array_equal(self.s.k0(self.m), expected)
def test_kij_pr_matrix(self):
c24 = Compound.objects.find('c24')[1]
c3 = Compound.objects.find('c3')[4]
lij = KijInteractionParameter.objects.create(eos='PR', value=0.03222)
lij.compounds.add(c24)
lij.compounds.add(c3)
assert list(KijInteractionParameter.objects.filter(compounds=c3).\
filter(compounds=c24).values('value')) == [{'value': 0.03222}]
s = EosSetup(eos='PR', kij_mode=EosSetup.T_DEP)
m = Mixture()
m.add(c3, 0.5)
m.add(c24, 0.5)
kij_matrix = s.kij(m)
assert_array_equal(kij_matrix, np.array([[0., 0.03222], [0.03222,
0.]]))
def test_same_setup_and_user_different_eos_doesn_superpose(self):
m = Mixture()
m.add(self.methane, 0.2)
m.add(self.co2, 0.1)
user = User.objects.create(username='******')
s1 = EosSetup.objects.create(eos='RKPR', user=user)
s2 = EosSetup.objects.create(eos='PR', user=user)
s3 = EosSetup.objects.create(eos='SRK', user=user)
s1.set_interaction('kij', self.methane, self.co2, value=0.1)
s2.set_interaction('kij', self.methane, self.co2, value=0.2)
# default for user
set_interaction('kij',
self.methane,
self.co2,
eos='SRK',
value=0.3,
user=user)
kij_rkpr = s1.kij(m)
kij_pr = s2.kij(m)
kij_srk = s3.kij(m)
assert_array_equal(kij_pr, np.array([[0., 0.2], [0.2, 0.]]))
assert_array_equal(kij_rkpr, np.array([[0., 0.1], [0.1, 0.]]))
assert_array_equal(kij_srk, np.array([[0., 0.3], [0.3, 0.]]))
class TestMixtureMagicMeths(TestCase):
def setUp(self):
Mixture.objects.all().delete()
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.methane = Compound.objects.get(name='METHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
def test__len__is_zero(self):
assert self.m.fractions.count() == 0
self.assertEqual(len(self.m), 0)
def test__len__zero(self):
self.m.add(self.methane, 0.2)
assert self.m.fractions.count() == 1
self.assertEqual(len(self.m), 1)
def test_simple_get_attr(self):
self.m.add(self.methane, 0.2)
self.assertEqual(self.m[self.methane], Decimal('0.2'))
def test_get_attr_using_str(self):
self.m.add(self.methane, 0.2)
self.assertEqual(self.m['methane'], Decimal('0.2'))
def test_get_attr_raises_type_exception_for_other_types(self):
self.m.add(self.methane, 0.2)
with self.assertRaises(TypeError):
self.m[1j]
def test_get_attr_raises_keyexception_for_unknown_key(self):
with self.assertRaises(KeyError) as e:
self.m['methane']
self.assertIn('is not part of this mixture', e.exception.message)
def test_get_attr_raises_keyexception_for_unknown_keys(self):
with self.assertRaises(KeyError) as e:
self.m['unknown_compound']
self.assertIn('unknown compound', e.exception.message)
def test_get_attr_raises_keyexception_for_unknown_compound_keys(self):
with self.assertRaises(KeyError):
self.m[self.methane]
def test_simple_set_attr(self):
self.m[self.methane] = 0.2
self.assertEqual(self.m[self.methane], Decimal('0.2'))
def test_simple_set_attr_as_str(self):
self.m[self.ethane] = '0.1'
self.assertEqual(self.m[self.ethane], Decimal('0.1'))
def test_set_attr_overrides_previous(self):
self.m.add(self.ethane, '0.1')
self.m[self.ethane] = '0.4'
self.assertEqual(self.m[self.ethane], Decimal('0.4'))
def test_set_overrides_fail_is_sum_is_gt_1(self):
self.m[self.ethane] = '0.4'
self.m[self.methane] = '0.5'
with self.assertRaises(ValueError):
self.m[self.methane] = '0.7'
assert_array_equal(self.m.z, [0.4, 0.5])
def test_set_overrides_not_fail_is_sum_is_lte_1(self):
self.m[self.ethane] = '0.4'
self.m[self.methane] = '0.5'
self.m[self.methane] = '0.3'
assert_array_equal(self.m.z, [0.4, 0.3])
def test_set_attr_raises_keyexception_for_unknown_keys(self):
with self.assertRaises(KeyError):
self.m['unknown_compound'] = 0.4
def test_del_item(self):
self.m[self.methane] = 0.2
del self.m[self.methane]
self.assertEqual(len(self.m), 0)
def test_del_item_preserve_positions(self):
self.m[self.methane] = 0.1
self.m[self.ethane] = 0.2
self.m[self.co2] = 0.3
del self.m[self.ethane]
expected = [(self.methane, Decimal('0.1')), (self.co2, Decimal('0.3'))]
self.assertEqual(list(self.m), expected)
del self.m[self.methane]
self.assertEqual(list(self.m), [(self.co2, Decimal('0.3'))])
def test_del_attr_raises_keyexception_for_unknown_keys(self):
with self.assertRaises(KeyError) as e:
del self.m['unknown_compound']
self.assertIn('unknown compound', e.exception.message)
def test_del_attr_raises_keyexception_for_compound_not_in_the_mixture_keys(
self):
self.m[self.methane] = 0.2
with self.assertRaises(KeyError) as e:
del self.m['ethane']
self.assertIn('is not part of this mixture', e.exception.message)
def test_iter(self):
self.m.add(self.ethane, 0.1)
self.m.add(self.methane, 0.2)
self.m.add(self.co2, 0.3)
expected = [(self.ethane, Decimal('0.1')),
(self.methane, Decimal('0.2')), (self.co2, Decimal('0.3'))]
self.assertEqual([i for i in self.m], expected)
def setUp(self):
MixtureFraction.objects.all().delete()
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
self.methane = Compound.objects.get(name='METHANE')
class TestSetInteractionMatrix(TestCase):
def setUp(self):
self.GC = Mixture()
elementos = ['methane', 'n-butane', 'n-heptane']
fracciones = [0.5, 0.2, 0.3]
for elemento, fraccion in zip(elementos, fracciones):
self.GC[elemento] = fraccion
self.GC.sort(True)
self.setup = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
self.setup.set_interaction('k0', 'methane', 'n-butane', 0.02613)
self.setup.set_interaction('k0', 'methane', 'n-heptane', 0.05613)
def test_matrix_could_be_text(self):
setup = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
matrix = """0. 0.02 0.05
0.02 0 0
0.05 0 0"""
setup.set_interaction_matrix('k0', self.GC, matrix)
assert_array_equal(
setup.k0(self.GC),
np.array([[0., .02, 0.05], [0.02, 0, 0], [0.05, 0, 0]]))
def test_text_matrix_replaces_semicolon(self):
setup = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
matrix = """0 0,02 0,05
0,02 0 0
0,05 0 0"""
setup.set_interaction_matrix('k0', self.GC, matrix)
assert_array_equal(
setup.k0(self.GC),
np.array([[0., .02, 0.05], [0.02, 0, 0], [0.05, 0, 0]]))
def test_set_matrix_could_be_ndarray(self):
setup = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
matrix = np.array([[0., .02, 0.05], [0.02, 0, 0], [0.05, 0, 0]])
setup.set_interaction_matrix('k0', self.GC, matrix)
assert_array_equal(setup.k0(self.GC), matrix)
def test_set_lij_matrix(self):
setup = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
matrix = np.array([[0., .02, 0.05], [0.02, 0, 0], [0.05, 0, 0]])
setup.set_interaction_matrix('lij', self.GC, matrix)
assert_array_equal(setup.lij(self.GC), matrix)
def test_complex_lij_(self):
GC = Mixture()
elementos = [
'methane', 'n-butane', 'n-heptane', 'n-decane', 'n-tetradecane'
]
fracciones = [0.80, 0.14, 0.04, 0.014, 0.006]
for elemento, fraccion in zip(elementos, fracciones):
GC[elemento] = fraccion
GC.sort(True)
setup1 = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode=EosSetup.CONSTANTS)
setup1.set_interaction('k0', 'methane', 'n-butane', 0.02613)
setup1.set_interaction('k0', 'methane', 'n-heptane', 0.05613)
setup1.set_interaction('k0', 'methane', 'n-decane', 0.08224)
setup1.set_interaction('k0', 'methane', 'n-tetradecane', 0.10738)
setup1.set_interaction('lij', 'methane', 'n-butane', -0.06565)
setup1.set_interaction('lij', 'methane', 'n-heptane', -0.11875)
setup1.set_interaction('lij', 'methane', 'n-decane', -0.14551)
setup1.set_interaction('lij', 'methane', 'n-tetradecane', -0.13602)
setup1.set_interaction('lij', 'n-butane', 'n-heptane', -0.01754)
setup1.set_interaction('lij', 'n-butane', 'n-decane', -0.02433)
setup1.set_interaction('lij', 'n-butane', 'n-tetradecane', -0.02203)
setup1.set_interaction('lij', 'n-heptane', 'n-decane', -0.00586)
setup1.set_interaction('lij', 'n-heptane', 'n-tetradecane', -0.00388)
setup1.set_interaction('lij', 'n-decane', 'n-tetradecane', 0.00188)
setup_lij_menos20 = EosSetup.objects.create(
eos='RKPR', kij_mode=EosSetup.T_DEP, lij_mode=EosSetup.CONSTANTS)
setup_lij_menos20.set_interaction_matrix('k0', GC, setup1.k0(GC))
assert_array_equal(
setup1.k0(GC) - setup_lij_menos20.k0(GC), np.zeros((5, 5)))
setup_lij_menos20.set_interaction_matrix('lij', GC, setup1.lij(GC))
assert_array_equal(
setup1.lij(GC) - setup_lij_menos20.lij(GC), np.zeros((5, 5)))
def setUp(self):
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.methane = Compound.objects.get(name='METHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
class TestFlash(TestCase):
def setUp(self):
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.methane = Compound.objects.get(name='METHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
def test_flash_input(self):
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.6)
s = EosSetup.objects.create(eos='RKPR',
kij_mode='constants',
lij_mode='constants')
flash_txt = EosFlash(t=10, p=20, mixture=self.m, setup=s).get_txt()
# open('flash_input_generated.txt', 'w').write(flash_txt)
self.assertEqual(
flash_txt,
open(os.path.join(__location__,
'flash_input_expected.txt')).read())
def test_flash_requires_a_clean_mixture(self):
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.5)
s = EosSetup.objects.create(eos='RKPR',
kij_mode='constants',
lij_mode='constants')
assert self.m.total_z == Decimal('0.9')
with self.assertRaises(ValidationError):
self.m.get_flash(s, 10., 20.)
self.m[self.methane] = 0.6 # total_z = 1.0
assert self.m.clean() is None
# not raises
flash = self.m.get_flash(s, 10., 20.)
assert_array_equal(flash.x, np.array([0., 1., 0]))
assert_array_equal(flash.y, np.array([0.142857, 0, 0.857143]))
def test_multi_flashes(self):
s = EosSetup.objects.create(eos='RKPR',
kij_mode='constants',
lij_mode='constants')
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.6)
flashes = self.m.get_flashes(s, 10., [20., 21.])
self.assertEqual(len(flashes), 2)
self.assertEqual(flashes[0].p, 20.)
self.assertEqual(flashes[1].p, 21.)
class TestMixture(TestCase):
def setUp(self):
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.methane = Compound.objects.get(name='METHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
def test_add_order_is_preserved(self):
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.2)
expected = [self.ethane, self.co2, self.methane]
self.assertEqual(list(self.m.compounds), expected)
def test_sort(self):
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.2)
expected = [
self.methane,
self.ethane,
self.co2,
]
self.m.sort()
self.assertEqual(list(self.m.compounds), expected)
assert_array_equal(self.m.z, np.array([0.2, 0.1, 0.3]))
def test_fraction_order_is_preserved(self):
self.m.add(self.ethane, 0.1)
self.m.add(self.methane, 0.2)
self.m.add(self.co2, 0.3)
assert_array_equal(self.m.z, np.array([0.1, 0.2, 0.3]))
def test_field_tc(self):
self.m.add(self.methane, 0.2)
self.m.add(self.co2, 0.1)
self.m.add(self.ethane, 0.3)
assert_array_equal(self.m.tc,
[self.methane.tc, self.co2.tc, self.ethane.tc])
def test_field_pc(self):
self.m.add(self.methane, 0.2)
self.m.add(self.co2, 0.1)
self.m.add(self.ethane, 0.3)
assert_array_equal(self.m.pc,
[self.methane.pc, self.co2.pc, self.ethane.pc])
def test_field_vc(self):
self.m.add(self.methane, 0.2)
self.m.add(self.co2, 0.1)
self.m.add(self.ethane, 0.3)
assert_array_equal(self.m.vc,
[self.methane.vc, self.co2.vc, self.ethane.vc])
def test_decimal_round(self):
self.m['ETHANE'] = u'0.4'
self.m['CARBON DIOXIDE'] = u'0.3'
self.m['n-PENTANE'] = u'0.2'
self.m['n-HEXANE'] = 0.1
self.assertIsNone(self.m.clean())
class TestEnvelope(TestCase):
def setUp(self):
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.methane = Compound.objects.get(name='METHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
@skip('time expire')
def test_envelope_requires_a_clean_mixture(self):
self.m.add(self.ethane, 0.1)
self.m.add(self.co2, 0.3)
self.m.add(self.methane, 0.5)
assert self.m.total_z == Decimal('0.9')
with self.assertRaises(ValidationError):
EosEnvelope.objects.create(mixture=self.m)
self.m[self.methane] = 0.6 # total_z = 1.0
assert self.m.clean() is None
# not raises
EosEnvelope.objects.create(mixture=self.m)
def test_simple_rkpr_env(self):
m = Mixture()
m.add_many('methane propane n-pentane n-decane n-hexadecane',
'0.822 0.088 0.050 0.020 0.020')
s = EosSetup.objects.create(eos='RKPR',
kij_mode=EosSetup.T_DEP,
lij_mode='constants')
m.get_envelope(setup=s)
@skip('calc fail')
def test_envelope_object_calc_env_on_save(self):
self.m.add(self.ethane, 1)
env = EosEnvelope.objects.create(mixture=self.m)
self.assertIsInstance(env.p, np.ndarray)
self.assertIsInstance(env.t, np.ndarray)
self.assertIsInstance(env.rho, np.ndarray)
self.assertTrue(env.p.shape == env.t.shape == env.rho.shape)
self.assertIsInstance(env.p_cri, np.ndarray)
self.assertIsInstance(env.t_cri, np.ndarray)
self.assertIsInstance(env.rho_cri, np.ndarray)
self.assertTrue(
env.p_cri.shape == env.t_cri.shape == env.rho_cri.shape)
@skip("fail for this mixture case")
def test_get_default_envelope_is_the_same(self):
self.m.add(self.ethane, 1)
env = EosEnvelope.objects.create(mixture=self.m)
self.assertEqual(env, self.m.get_envelope())
class TestMixtureAdd(TestCase):
def setUp(self):
MixtureFraction.objects.all().delete()
self.m = Mixture()
self.ethane = Compound.objects.get(name='ETHANE')
self.co2 = Compound.objects.get(name='CARBON DIOXIDE')
self.methane = Compound.objects.get(name='METHANE')
def test_simple_add(self):
assert MixtureFraction.objects.all().count() == 0
self.m.add(self.ethane, 0.1)
self.assertEqual(MixtureFraction.objects.count(), 1)
mf = MixtureFraction.objects.all().get()
self.assertEqual(mf.mixture, self.m)
self.assertEqual(mf.compound, self.ethane)
self.assertEqual(mf.fraction, Decimal('0.1'))
def test_add_by_name(self):
self.m.add('ethane', 0.1)
mf = MixtureFraction.objects.all().get()
self.assertEqual(mf.mixture, self.m)
self.assertEqual(mf.compound, self.ethane)
self.assertEqual(mf.fraction, Decimal('0.1'))
def test_add_by_formula(self):
self.m.add('co2', 0.1)
mf = MixtureFraction.objects.all().get()
self.assertEqual(mf.mixture, self.m)
self.assertEqual(mf.compound, self.co2)
self.assertEqual(mf.fraction, Decimal('0.1'))
def test_add_fraction_as_str(self):
self.m.add('ethane', '0.1')
mf = MixtureFraction.objects.all().get()
self.assertEqual(mf.mixture, self.m)
self.assertEqual(mf.compound, self.ethane)
self.assertEqual(mf.fraction, Decimal('0.1'))
def test_add_many_iterables(self):
self.m.add_many([self.ethane, self.methane, self.co2], [0.1, 0.2, 0.3])
expected = [(self.ethane, Decimal('0.1')),
(self.methane, Decimal('0.2')), (self.co2, Decimal('0.3'))]
self.assertEqual([i for i in self.m], expected)
def test_add_many_string(self):
self.m.add_many("ethane methane co2", "0.1 0.2 0.3")
expected = [(self.ethane, Decimal('0.1')),
(self.methane, Decimal('0.2')), (self.co2, Decimal('0.3'))]
self.assertEqual([i for i in self.m], expected)
def test_add_many_must_have_same_size(self):
with self.assertRaises(ValueError):
self.m.add_many("ethane methane", "0.1 0.2 0.3")
def test_cant_add_greater_than_1(self):
with self.assertRaises(ValueError) as v:
self.m.add('ethane', '1.2')
self.assertEqual(
v.exception.message, 'Add this fraction would exceed 1.0. '
'Max fraction allowed is 1.0')
def test_cant_add_greater_than_remaining(self):
self.m.add('ethane', '0.6')
with self.assertRaises(ValueError) as v:
self.m.add('methane', '0.6')
self.assertEqual(
v.exception.message, 'Add this fraction would exceed 1.0. '
'Max fraction allowed is 0.400000')
def test_add_without_fraction_add_remaining(self):
self.m.add('ethane', '0.6')
self.m.add('co2')
mf = MixtureFraction.objects.get(mixture=self.m, compound=self.co2)
self.assertEqual(mf.fraction, Decimal('0.4'))