def test_get_odesys__with_units():
a = Substance('A')
b = Substance('B')
molar = u.molar
second = u.second
r = Reaction({'A': 2}, {'B': 1}, param=1e-3 / molar / second)
rsys = ReactionSystem([r], [a, b])
odesys = get_odesys(rsys,
include_params=True,
unit_registry=SI_base_registry)[0]
c0 = {'A': 13 * u.mol / u.metre**3, 'B': .2 * u.molar}
conc_unit = get_derived_unit(SI_base_registry, 'concentration')
t = np.linspace(0, 10) * u.hour
xout, yout, info = odesys.integrate(t,
rsys.as_per_substance_array(
c0, unit=conc_unit),
atol=1e-10,
rtol=1e-12)
t_unitless = to_unitless(xout, u.second)
Aref = dimerization_irrev(t_unitless, 1e-6, 13.0)
# Aref = 1/(1/13 + 2*1e-6*t_unitless)
yref = np.zeros((xout.size, 2))
yref[:, 0] = Aref
yref[:, 1] = 200 + (13 - Aref) / 2
print((yout - yref * conc_unit) / yout)
assert allclose(yout, yref * conc_unit)
def test_get_odesys_1():
k = .2
a = Substance('A')
b = Substance('B')
r = Reaction({'A': 1}, {'B': 1}, param=k)
rsys = ReactionSystem([r], [a, b])
odesys = get_odesys(rsys, include_params=True)[0]
c0 = {
'A': 1.0,
'B': 3.0,
}
t = np.linspace(0.0, 10.0)
xout, yout, info = odesys.integrate(t, rsys.as_per_substance_array(c0))
yref = np.zeros((t.size, 2))
yref[:, 0] = np.exp(-k * t)
yref[:, 1] = 4 - np.exp(-k * t)
assert np.allclose(yout, yref)
def molarTable(subs):
console.clear()
x = Table(show_header=True, header_style="cyan")
x.add_column("Af: Daniel Nettelfield")
[x.add_column(i) for i in reactants]
x.add_row(
*(["Molarmasse \[g/mol]"] +
[str(float(Substance.from_formula(x).molar_mass())) for x in subs]))
console.print(x)
consider(input("Tryk enter for at starte igen: "))
def test_get_odesys_2():
g = Radiolytic([3.14])
a = Substance('A')
b = Substance('B')
r = Reaction({'A': 1}, {'B': 1}, param=g)
rsys = ReactionSystem([r], [a, b])
odesys = get_odesys(rsys, include_params=True)[0]
c0 = {
'A': 1.0,
'B': 3.0,
}
t = np.linspace(0.0, .1)
xout, yout, info = odesys.integrate(t, rsys.as_per_substance_array(c0), {
'doserate': 2.72,
'density': .998
})
yref = np.zeros((t.size, 2))
k = 3.14 * 2.72 * .998
yref[:, 0] = 1 - k * t
yref[:, 1] = 3 + k * t
assert np.allclose(yout, yref)
reactants = reactants.replace(' ', '').split("+")
molarTable(reactants)
continue
reactants = reactants.replace(' ', '').split("+")
products = products.replace(' ', '').split("+")
productsSym = [
"+ " + i if reactants.index(i) != 0 else i for i in reactants
] + [
"+ " + x if products.index(x) != 0 else "-> " + x
for x in products
]
substances = reactants + products
molMass = [
float(Substance.from_formula(x).molar_mass())
for x in substances
]
coEffiList = balance(productsSym, molMass, substances)
x = Table(show_header=True, header_style="cyan")
x.add_column("Af: Daniel Nettelfield")
for i in productsSym:
x.add_column(i)
x.add_row(*(["Koefficient"] + [str(i) for i in coEffiList]))
x.add_row(*(["Molarmasse \[g/mol]"] +
[str(round(i, decimals)) for i in molMass]))
x.add_row(*(["Index Værdi"] +
[str(i + 1) for i in range(len(substances))]))
#!/usr/bin/env python
# -*- coding: utf-8 -*-
from chempy.chemistry import Substance
assert Substance.from_formula('H2O').composition == {1: 2, 8: 1}
def _get_rsys():
r1 = Reaction({'A': 2}, {'B': 1}, param=3.0)
A = Substance('A', latex_name='\\boldsymbol{A}')
B = Substance('B', latex_name='\\boldsymbol{B}')
rsys = ReactionSystem([r1], [A, B])
return rsys