def test_formic_acid(self):
rxns = [
'HCHO + 0.5*O2 -> HCOOH', ' HCOOH -> CO + H2O',
' 2*HCHO -> HCOOCH3', ' HCOOCH3 -> CH3OH + HCOOH'
]
A_ref = sp.array([[-1., 0., -2., 0.], [-0.5, 0., 0., 0.],
[1., -1., 0., 1.], [0., 1., 0.,
0.], [0., 1., 0., 0.],
[0., 0., 1., -1.], [0., 0., 0., 1.]])
d_ref = {
'HCHO': 0,
'O2': 1,
'HCOOH': 2,
'CO': 3,
'H2O': 4,
'HCOOCH3': 5,
'CH3OH': 6
}
A, d = genStoichMat(rxns)
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_6(self):
# A -> B
# binary system
Cf0 = sp.array([1., 0])
stoich_mat = sp.array([[-1., 1]]).T
Cs, Es = stoich_S_1D(Cf0, stoich_mat)
Cs_ref = sp.array([[1., 0], [0, 1]])
Es_ref = sp.array([[0., 1]]).T
assert (sameRows(Cs, Cs_ref))
assert (sameRows(Es, Es_ref))
def test_UCG_1(self):
rxns = [
'C + O2 -> CO2', 'C + CO2 -> 2*CO', 'CO + 0.5*O2 -> CO2',
'C + H2O -> CO + H2', 'CO + H2O -> CO2 + H2',
'CO2 + H2 -> CO + H2O', 'C + 2*H2 -> CH4',
'CH4 + H2O -> CO + 3*H2', 'CO + 3*H2 -> CH4 + H2O'
]
A_ref = sp.array([[-1., -1, 0, -1, 0, 0, -1, 0, 0],
[-1, 0, -0.5, 0, 0, 0, 0, 0, 0],
[1, -1, 1, 0, 1, -1, 0, 0, 0],
[0, 2, -1, 1, -1, 1, 0, 1, -1],
[0, 0, 0, -1, -1, 1, 0, -1, 1],
[0, 0, 0, 1, 1, -1, -2, 3, -3],
[0, 0, 0, 0, 0, 0, 1, -1, 1]])
d_ref = {
'C': 0,
'O2': 1,
'CO2': 2,
'CO': 3,
'H2O': 4,
'H2': 5,
'CH4': 6
}
A, d = genStoichMat(rxns)
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_1(self):
Xs = sp.array([[1.0, 2.0, 3.0], [2.0, -1.0, 3.0]])
bounds_ref = sp.array([[1.0, -1.0, 3.0], [2.0, 2.0, 3.0]])
bounds = getExtrema(Xs)
assert (sameRows(bounds, bounds_ref) is True)
def test_1(self):
# A + B -> C
# 0-D array feed
Cf0 = sp.array([1., 1, 0])
# column vector stoich matrix
stoich_mat = sp.array([[-1., -1, 1]]).T
Cs, Es = stoich_S_1D(Cf0, stoich_mat)
Cs_ref = sp.array([[1., 1, 0], [0, 0, 1]])
Es_ref = sp.array([[0., 1]]).T
assert (sameRows(Cs, Cs_ref))
assert (sameRows(Es, Es_ref))
def test_1(self):
# 2-D system
# A -> B -> C
# 0-D array feed
Cf0 = sp.array([1., 0, 0])
stoich_mat = sp.array([[-1., 0], [1, -1], [0, 1]])
Cs, Es = stoich_S_nD(Cf0, stoich_mat)
Cs_ref = sp.array([[1., 0, 0], [0, 1, 0], [0, 0, 1]])
Es_ref = sp.array([[0., 0], [1, 0], [1, 1]])
assert (sameRows(Es, Es_ref))
assert (sameRows(Cs, Cs_ref))
def test_1(self):
# 2-D nullspace
A = sp.array([[1., 0, 0]])
N = nullspace(A)
N_ref = sp.array([[0., 0], [1, 0], [0, 1]])
assert (sameRows(N, N_ref) is True)
def test_2(self):
# 2-D system
# A -> B -> C
# Test negative zero
Cf0 = sp.array([1., -0, -0])
stoich_mat = sp.array([[-1., 0], [1, -1], [0, 1]])
Cs, Es = stoich_S_nD(Cf0, stoich_mat)
Cs_ref = sp.array([[1., 0, 0], [0, 1, 0], [0, 0, 1]])
Es_ref = sp.array([[0., 0], [1, 0], [1, 1]])
assert (sameRows(Es, Es_ref))
assert (sameRows(Cs, Cs_ref))
def test_3(self):
rxns = ["A + B -> 2*B", "B + C -> 3*C"]
A, d = genStoichMat(rxns)
A_ref = sp.array([[-1., 0.], [1., -1.], [0., 2.]])
d_ref = {'A': 0, 'B': 1, 'C': 2}
assert (sameRows(A, A_ref) is True)
assert (equivalentDictionaries(d, d_ref) is True)
def test_1(self):
r = "A + B -> 2*B"
A, d = genStoichMat([r])
A_ref = sp.array([[-1.0, 1.0]]).T
d_ref = {'A': 0, 'B': 1}
assert (sameRows(A, A_ref) is True)
assert (equivalentDictionaries(d, d_ref) is True)
def test_1(self):
xs = gridPts(2, [0., 1., 2., 3.5])
xs_ref = sp.array([[ 0. , 2. ],
[ 0. , 3.5],
[ 1. , 2. ],
[ 1. , 3.5]])
assert sameRows(xs, xs_ref) == True
def test_NH3_1(self):
rxn = ["N2 + 3*H2 -> 2*NH3"]
A_ref = sp.array([[-1.0, -3.0, 2.0]]).T
d_ref = {'N2': 0, 'H2': 1, 'NH3': 2}
A, d = genStoichMat(rxn)
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_2(self):
# 1-D subspace in 5-D
A = sp.array([[1., 0, 0, 0, 0], [0, 1, 0, 0, 0], [0, 0, 1, 0, 0],
[0, 0, 0, 1, 0]])
N = nullspace(A)
N_ref = sp.array([[0., 0, 0, 0, 1]]).T
assert (sameRows(N, N_ref) is True)
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_1(self):
rxn_str = ["A -> B"]
A, d = genStoichMat(rxn_str)
A_ref = sp.array([[-1.0], [1.0]])
d_ref = {'A': 0, 'B': 1}
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_CH4_reform(self):
rxns = ['CH4 + H2O -> CO + 3*H2', 'CO + H2O -> CO2 + H2']
A_ref = sp.array([[-1.0, 0.0], [-1.0, -1.0], [1.0, -1.0], [3.0, 1.0],
[0.0, 1.0]])
d_ref = {'CH4': 0, 'H2O': 1, 'CO': 2, 'H2': 3, 'CO2': 4}
A, d = genStoichMat(rxns)
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_3(self):
# test along rows instead of columns
Xs = sp.array([[1.0, 2.0, 3.0], [2.0, -1.0, 3.0]])
bounds_ref = sp.array([[1.0, -1.0], [3.0, 3.0]])
bounds = getExtrema(Xs, axis=1)
assert (sameRows(bounds, bounds_ref) is True)
def test_vdv3D(self):
rxn_str = ["A -> B", "B -> C", "2*A -> D"]
A, d = genStoichMat(rxn_str)
A_ref = sp.array([[-1., 0, -2], [1, -1, 0], [0, 1, 0], [0, 0, 1]])
d_ref = {'A': 0, 'B': 1, 'C': 2, 'D': 3}
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_4(self):
# 3-D van de Vusse system
# A -> B -> C
# 2A -> D
# column vector feed
Cf0 = sp.array([[1., 0, 0, 0]]).T
stoich_mat = sp.array([[-1., 0, -2], [1, -1, 0], [0, 1, 0], [0, 0, 1]])
Cs, Es = stoich_S_nD(Cf0, stoich_mat)
Cs_ref = sp.array([[1, 0, 0, 0], [0, 1, 0, 0], [0, 0, 1, 0],
[0, 0, 0, 0.5]])
Es_ref = sp.array([[0, 0, 0.5], [1, 1, 0], [0, 0, 0], [1, 0, 0]])
assert (sameRows(Es, Es_ref))
assert (sameRows(Cs, Cs_ref))
def test_2(self):
Cs = sp.array([[0.1, 0], [0.1, 0], [0.1, 0]], dtype=sp.float64)
Cs_ref = sp.array([[0.1, 0]], dtype=sp.float64)
axis_lims = sp.array([0, 1, 0, 1], dtype=sp.float64)
Cs_ans = cullPts(Cs, min_dist=0.0, axis_lims=axis_lims)
assert (sameRows(Cs_ref, Cs_ans) 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_1(self):
# reactions written in tuple format
rxn_str = ("A -> B", )
A, d = genStoichMat(rxn_str)
A_ref = sp.array([[-1.0], [1.0]])
d_ref = {'A': 0, 'B': 1}
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_2(self):
Xs_1 = sp.array([[1.0, 2.0, 3.0], [2.0, -1.0, 3.0]])
Xs_2 = sp.array([[-1.0, -4.5, 6.5], [0.0, 1.0, -10.0]])
Xs_list = [Xs_1, Xs_2, Xs_2]
bounds_ref = sp.array([[-1.0, -4.5, -10.0], [2.0, 2.0, 6.5]])
bounds = getExtrema(Xs_list)
assert (sameRows(bounds, bounds_ref) is True)
def test_1(self):
# 2-D mass balance triangle
A = sp.array([[-1., 0],
[0, -1],
[1, 1]])
b = sp.array([[0., 0, 1]]).T
vs = con2vert(A, b)
vs_ref = sp.array([[0., 1], [0, 0], [1, 0]])
assert (sameRows(vs, vs_ref) is True)
def test_BTX(self):
rxns = ['B + 0.5*E -> T', 'T + 0.5*E -> X', '2*B -> D + H']
A_ref = sp.array([[-1.0, 0.0, -2.0], [-0.5, -0.5, 0.0],
[1.0, -1.0, 0.0], [0.0, 1.0, 0.0], [0.0, 0.0, 1.0],
[0.0, 0.0, 1.0]])
d_ref = {'B': 0, 'E': 1, 'T': 2, 'X': 3, 'D': 4, 'H': 5}
A, d = genStoichMat(rxns)
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
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_3(self):
rxn_str = [
'A + 2*B -> 1.5*C', 'A + C -> 0.5*D', 'C + 3.2*D -> E + 0.1*F'
]
A, d = genStoichMat(rxn_str)
A_ref = sp.array([[-1., -1, 0], [-2, 0, 0], [1.5, -1, -1],
[0, 0.5, -3.2], [0, 0, 1], [0, 0, 0.1]])
d_ref = {'A': 0, 'B': 1, 'C': 2, 'D': 3, 'E': 4, 'F': 5}
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_3(self):
# test along rows instead of columns
Xs_1 = sp.array([[1.0, 2.0, 3.0], [2.0, -1.0, 3.0]])
Xs_2 = sp.array([[-1.0, -4.5, 6.5], [0.0, 1.0, -10.0]])
Xs_list = [Xs_1, Xs_2, Xs_2]
bounds_ref = sp.array([[1.0, -1.0, -4.5, -10.0, -4.5, -10.0],
[3.0, 3.0, 6.5, 1.0, 6.5, 1.0]])
bounds = getExtrema(Xs_list, axis=1)
assert (sameRows(bounds, bounds_ref) is True)
def test_3(self):
# mass balance triangle cut at y = 0.5
A = sp.array([[-1., 0],
[0, -1],
[1, 1],
[0, 1]])
b = sp.array([[0., 0, 1, 0.5]]).T
vs = con2vert(A, b)
vs_ref = sp.array([[0, 0.5],
[0, 0],
[1, 0],
[0.5, 0.5]])
assert (sameRows(vs, vs_ref) is True)
