def test_Elementary_progress_rate_result():
reac1 = er.ElementaryRxn(ki=[10, 10],
b_ki=[10, 0],
xi=[1.0, 2.0, 1.0],
vi_p=[[1.0, 2.0, 0.0], [2.0, 0.0, 2.0]],
vi_dp=[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])
assert (reac1.progress_rate() == [30.0, 10.0]).all()
def test_Elementary_reaction_rate_neg_ki():
reac1 = er.ElementaryRxn([-10, 10], [10, 10], [1.0, 2.0, 1.0],
[[1.0, 2.0, 0.0], [2.0, 0.0, 2.0]],
[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])
try:
reac1.reaction_rate()
except ValueError as err:
assert (type(err) == ValueError)
def test_Elementary_progress_rate_dim_compat():
reac1 = er.ElementaryRxn([10, 10], [10, 10], [1.0, 2.0, 1.0],
[[2.0, 0.0], [2.0, 0.0, 2.0]],
[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])
try:
reac1.progress_rate()
except ValueError as err:
assert (type(err) == ValueError)
def test_Elementary_repr_result():
old_stdout = sys.stdout
capturedOutput = io.StringIO()
sys.stdout = capturedOutput
reac1 = er.ElementaryRxn(ki=[10, 10],
b_ki=[10, 10],
xi=[1.0, 2.0, 1.0],
vi_p=[[1.0, 2.0, 0.0], [2.0, 0.0, 2.0]],
vi_dp=[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])
print(reac1)
sys.stdout = old_stdout
assert capturedOutput.getvalue(
) == "ElementaryRxn(ki=[10, 10], b_ki=[10, 10], xi=[1.0, 2.0, 1.0], vi_p=[[1.0, 2.0, 0.0], [2.0, 0.0, 2.0]], vi_dp=[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])\n"
def test_Elementary_reaction_rate_result():
reac1 = er.ElementaryRxn([10, 10], [10, 10], [1.0, 2.0, 1.0],
[[1.0, 2.0, 0.0], [2.0, 0.0, 2.0]],
[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])
assert (reac1.reaction_rate() == [-10., -70., 70.]).all()
def test_Elementary_n_reversible():
reac1 = er.ElementaryRxn([10, 10], [10, 10], [1.0, 2.0, 1.0],
[[2.0, 0.0], [2.0, 0.0, 2.0]],
[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])
assert reac1.n_reversible() == 2
def test_Elementary_len_result():
reac1 = er.ElementaryRxn([10, 10], [10, 10], [1.0, 2.0, 1.0],
[[1.0, 2.0, 0.0], [2.0, 0.0, 2.0]],
[[0.0, 0.0, 2.0], [0.0, 1.0, 1.0]])
assert len(reac1) == 2