def test_integrate_nondimensionalisation__g_values(from_rsys):
from chempy import Reaction, ReactionSystem
from chempy.units import allclose, default_units as u
rstr = "-> H + OH; Radiolytic({'radiolytic_yield': 2.1e-7*mol/J})"
if from_rsys:
rxn = Reaction.from_string(rstr, None)
rsys = ReactionSystem([rxn], 'H OH')
rd = ReactionDiffusion.from_ReactionSystem(
rsys, unit_registry=SI_base_registry,
variables=dict(doserate=0.15*u.Gy/u.s, density=0.998*u.kg/u.dm3))
assert rd.g_value_parents == [-1]
assert rd.g_values == [[2.1e-7]*2]
assert abs(rd.fields[0][0] - 0.15*998) < 1e-14
else:
rd = ReactionDiffusion.nondimensionalisation(
2, [[]], [[0, 1]], [2.1e-7*0.15*0.998*u.molar/u.second],
unit_registry=SI_base_registry)
C0 = [3*molar, 4*molar]
tout = np.linspace(0, 1)*day
integr = Integration(rd, C0, tout, integrator='scipy')
k_m3_p_mol_p_sec = 0.15*998*2.1e-7
t_sec = np.linspace(0, 24*3600)
C0_mol_p_m3 = [3000, 4000]
Cref_mol_p_m3 = np.empty(integr.Cout.squeeze().shape)
Cref_mol_p_m3[:, 0] = C0_mol_p_m3[0] + k_m3_p_mol_p_sec*t_sec
Cref_mol_p_m3[:, 1] = C0_mol_p_m3[1] + k_m3_p_mol_p_sec*t_sec
print(integr.with_units('Cout').squeeze())
print(integr.with_units('Cout').squeeze() - Cref_mol_p_m3*u.mole/u.metre**3)
assert allclose(integr.with_units('tout'), t_sec*u.s)
assert allclose(integr.with_units('Cout').squeeze(),
Cref_mol_p_m3*u.mole/u.metre**3)
def test_integrate_nondimensionalisation(from_rsys):
from chempy import Reaction, ReactionSystem
from chempy.units import allclose, default_units as u
# 2A -> B
if from_rsys:
rxn = Reaction.from_string('2 A -> B; 2e-3*metre**3/mol/hour', None)
rsys = ReactionSystem([rxn], 'A B')
rd = ReactionDiffusion.from_ReactionSystem(rsys, unit_registry=SI_base_registry)
else:
rd = ReactionDiffusion.nondimensionalisation(
2, [[0, 0]], [[1]], [2e-9/(umol/metre**3)/hour],
unit_registry=SI_base_registry)
C0 = [3*molar, 4*molar]
tout = np.linspace(0, 1)*day
integr = Integration(rd, C0, tout, integrator='scipy')
k_m3_p_mol_p_sec = 2e-3/3600
t_sec = np.linspace(0, 24*3600)
C0_mol_p_m3 = [3000, 4000]
Cref_mol_p_m3 = np.empty(integr.Cout.squeeze().shape)
Cref_mol_p_m3[:, 0] = 1/(C0_mol_p_m3[0]**-1 + 2*k_m3_p_mol_p_sec*t_sec)
missing_A = (C0_mol_p_m3[0] - Cref_mol_p_m3[:, 0])
Cref_mol_p_m3[:, 1] = C0_mol_p_m3[1] + missing_A/2
assert allclose(integr.with_units('tout'), t_sec*u.s)
assert allclose(integr.with_units('Cout').squeeze(),
Cref_mol_p_m3*u.mol/u.metre**3, rtol=1e-6)
