def test_redundant_rxns(self):
with pytest.raises(ValueError):
stoich_mat = sp.array([[-1.0, 1.0], [1.0, -1.0], [0.0, 0.0]])
Cf0 = sp.array([[1.0, 0.0, 0.0]]).T
stoichSubspace(Cf0, stoich_mat)
def test_1D_1(self):
# A + B -> C
# two feeds
Cf1 = sp.array([1., 1, 0])
Cf2 = sp.array([1, 0.5, 0.1])
feeds = [Cf1, Cf2]
stoich_mat = sp.array([[-1., -1, 1]]).T
S = stoichSubspace(feeds, stoich_mat)
Cs1 = S["all_Cs"][0]
Cs2 = S["all_Cs"][1]
Es1 = S["all_Es"][0]
Es2 = S["all_Es"][1]
Es_bounds = S["bounds_Es"]
Cs_bounds = S["bounds_Cs"]
Cs1_ref = sp.array([[1., 1, 0], [0, 0, 1]])
Cs2_ref = sp.array([[1., 0.5, 0.1], [0.5, 0, 0.6]])
Es1_ref = sp.array([[0., 1]]).T
Es2_ref = sp.array([[0., 0.5]]).T
Es_bounds_ref = sp.array([[0., 1]]).T
Cs_bounds_ref = sp.array([[0., 0, 0], [1, 1, 1]])
assert (sameRows(Cs1, Cs1_ref) is True)
assert (sameRows(Es1, Es1_ref) is True)
assert (sameRows(Cs2, Cs2_ref) is True)
assert (sameRows(Es2, Es2_ref) is True)
assert (sameRows(Es_bounds, Es_bounds_ref) is True)
assert (sameRows(Cs_bounds, Cs_bounds_ref) is True)
def test_NH3(self):
# N2 + 3H2 -> 2NH3
stoich_mat = sp.array([[-1.0, -3.0, 2.0]]).T
Cf0 = sp.array([1.0, 1.0, 0.0])
Vs = stoichSubspace(Cf0, stoich_mat)['all_Cs']
assert (ARDim(Vs) == 1)
def test_VDV_2D(self):
# A -> B -> C
stoich_mat = sp.array([[-1.0, 0.0],
[1.0, -1.0],
[0.0, 1.0]])
Cf0 = sp.array([1.0, 0.0, 0.0])
Vs = stoichSubspace(Cf0, stoich_mat)['all_Cs']
assert (ARDim(Vs) == 2)
def test_3D_2(self):
# single feed, as a 0-D array, in packed into a one-element list
# A -> B -> C
# 2A -> D
Cf = sp.array([1., 0, 0, 0])
stoich_mat = sp.array([[-1., 0, -2], [1, -1, 0], [0, 1, 0], [0, 0, 1]])
S = stoichSubspace([Cf], stoich_mat)
Cs = S["all_Cs"]
Es = S["all_Es"]
Cs_ref = sp.array([[1., 0, 0, 0], [0, 0, 0, 0.5], [0, 1, 0, 0],
[0, 0, 1, 0]])
Es_ref = sp.array([[0, 0, 0], [0, 0, 0.5], [1, 0, 0], [1, 1, 0]])
assert (sameRows(Cs, Cs_ref) is True)
assert (sameRows(Es, Es_ref) is True)
def test_3D_1(self):
# single feed, as a 0-D array
# A -> B -> C
# 2A -> D
Cf = sp.array([1., 0, 0, 0])
stoich_mat = sp.array([[-1., 0, -2], [1, -1, 0], [0, 1, 0], [0, 0, 1]])
S = stoichSubspace(Cf, stoich_mat)
Cs = S["all_Cs"]
Es = S["all_Es"]
Cs_ref = sp.array([[1., 0, 0, 0], [0, 0, 0, 0.5], [0, 1, 0, 0],
[0, 0, 1, 0]])
Es_ref = sp.array([[0, 0, 0], [0, 0, 0.5], [1, 0, 0], [1, 1, 0]])
assert (sameRows(Cs, Cs_ref) is True)
assert (sameRows(Es, Es_ref) is True)
def test_steam_reforming_singleFeed_1():
# methane steam reforming + water-gas shift
# CH4 + H2O -> CO + 3H2
# CO + H2O -> CO2 + H2
Cf0 = sp.array([1., 1, 1, 0, 0])
stoich_mat = sp.array([[-1., 0], [-1, -1], [1, -1], [3, 1], [0, 1]])
S = stoichSubspace(Cf0, stoich_mat)
Cs = S["all_Cs"]
Es = S["all_Es"]
Cs_ref = sp.array([[0, 0, 2, 3, 0], [1.25, 0.5, 0, 0, 0.75],
[1, 1, 1, 0, 0], [1, 0, 0, 1, 1]])
Es_ref = sp.array([[1, 0], [-0.25, 0.75], [0, 0], [0, 1]])
assert (sameRows(Cs, Cs_ref) is True)
assert (sameRows(Es, Es_ref) is True)
def test_3D_2(self):
# multiple feeds in a list, as row vectors
Cf1 = sp.array([[1., 0, 0, 0]])
Cf2 = sp.array([[1., 1., 0, 0]])
feed_list = [Cf1, Cf2]
stoich_mat = sp.array([[-1., 0, -2], [1, -1, 0], [0, 1, 0], [0, 0, 1]])
S = stoichSubspace(feed_list, stoich_mat)
Cs1 = S["all_Cs"][0]
Cs2 = S["all_Cs"][1]
Es1 = S["all_Es"][0]
Es2 = S["all_Es"][1]
Es_bounds = S["bounds_Es"]
Cs_bounds = S["bounds_Cs"]
Cs1_ref = sp.array([[1., 0, 0, 0], [0, 0, 0, 0.5], [0, 1, 0, 0],
[0, 0, 1, 0]])
Es1_ref = sp.array([[0, 0, 0], [0, 0, 0.5], [1, 0, 0], [1, 1, 0]])
Cs2_ref = sp.array([[0, 2, 0, 0], [0, 0, 2, 0], [2, 0, 0, 0],
[0, 0, 0, 1]])
Es2_ref = sp.array([[1., 0, 0], [1, 2, 0], [-1, 0, 0], [-1, 0, 1]])
Cs_bounds_ref = sp.array([[0., 0, 0, 0], [2, 2, 2, 1]])
Es_bounds_ref = sp.array([[-1., 0, 0], [1, 2, 1]])
assert (sameRows(Cs1, Cs1_ref) is True)
assert (sameRows(Es1, Es1_ref) is True)
assert (sameRows(Cs2, Cs2_ref) is True)
assert (sameRows(Es2, Es2_ref) is True)
assert (sameRows(Es_bounds, Es_bounds_ref) is True)
assert (sameRows(Cs_bounds, Cs_bounds_ref) is True)
def test_2D_1(self):
# test 2-D system
# A -> B -> C
Cf1 = sp.array([1.0, 0, 0])
Cf2 = sp.array([1.0, 0.5, 0])
feeds = [Cf1, Cf2]
stoich_mat = sp.array([[-1., 0], [1, -1], [0, 1]])
S = stoichSubspace(feeds, stoich_mat)
Cs1_ref = sp.array([[1., 0, 0], [0, 1, 0], [0, 0, 1]])
Cs2_ref = sp.array([[1.5, 0, 0], [0, 1.5, 0], [0, 0, 1.5]])
Es1_ref = sp.array([[0., 0], [1, 0], [1, 1]])
Es2_ref = sp.array([[1., 0], [1, 1.5], [-0.5, 0]])
Cs_bounds_ref = sp.array([[0.0, 0.0, 0.0], [1.5, 1.5, 1.5]])
Es_bounds_ref = sp.array([[-0.5, 0.0], [1.0, 1.5]])
Cs1 = S["all_Cs"][0]
Cs2 = S["all_Cs"][1]
Es1 = S["all_Es"][0]
Es2 = S["all_Es"][1]
Es_bounds = S["bounds_Es"]
Cs_bounds = S["bounds_Cs"]
assert (sameRows(Cs1, Cs1_ref) is True)
assert (sameRows(Cs2, Cs2_ref) is True)
assert (sameRows(Es1, Es1_ref) is True)
assert (sameRows(Es2, Es2_ref) is True)
assert (sameRows(Cs_bounds, Cs_bounds_ref) is True)
assert (sameRows(Es_bounds, Es_bounds_ref) is True)