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_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_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_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):
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_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_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_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_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_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_1(self):
rxns = [
'ethylene + 0.5*oxygen -> ethylene_oxide',
'ethylene + 3*oxygen -> 2*carbon_dioxide + 2*water'
]
A_ref = sp.array([[-1., -1.], [-0.5, -3.], [1., 0.], [0., 2.],
[0., 2.]])
d_ref = {
'carbon_dioxide': 3,
'ethylene': 0,
'ethylene_oxide': 2,
'oxygen': 1,
'water': 4
}
A, d = genStoichMat(rxns)
assert (sameRows(A, A_ref)
and equivalentDictionaries(d, d_ref) is True)
def test_2(self):
A, d = genStoichMat(["N2 + 3*H2 -> 2*NH3"])
assert (hasRedundantRxns(A) is False)
def test_3(self):
A, d = genStoichMat([" A -> B", " B -> C", "2*A -> D"])
assert (hasRedundantRxns(A) is False)
def test_2(self):
A, d = genStoichMat(["N2 + 3*H2 -> 2*NH3", "2*NH3 -> 3*H2 + N2"])
assert (hasRedundantRxns(A) is True)
def test_double_arrow(self):
with pytest.raises(SyntaxError):
rxns = ['A -> B -> C']
genStoichMat(rxns)
