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# -*- coding: utf-8 -*-
import pytest
from periodictable import formula
from chemreac import ReactionDiffusion
from chemreac.units import molar, second
from chemreac.chemistry import (
Substance, Reaction, ReactionSystem,
mk_sn_dict_from_names
)
def test_ReactionSystem__to_ReactionDiffusion():
sbstncs = mk_sn_dict_from_names('AB')
r1 = Reaction({'A': 2}, {'B': 1}, k=3.0)
rsys = ReactionSystem([r1])
rd = rsys.to_ReactionDiffusion(sbstncs)
assert rd.stoich_active == [[0, 0]]
assert rd.stoich_prod == [[1]]
assert rd.k == [3.0]
def test_ReactionSystem__from_ReactionDiffusion():
rd = ReactionDiffusion(2, [[0]], [[1]], [1])
rsys = ReactionSystem.from_ReactionDiffusion(rd)
assert len(rsys.rxns) == 1
def test_ReactionSystem():
pass
def test_Substance():
formula_H2O = formula('H2O')
H2O = Substance(name='H2O', charge=0, formula=formula_H2O,
tex_name=r'$\mathrm{H_{2}O}$', pKa=14)
OH_m = Substance(name='OH-', charge=-1, formula=formula('OH'),
tex_name=r'$\mathrm{OH^{-}}$')
assert sorted([OH_m, H2O]) == [H2O, OH_m]
@pytest.mark.parametrize('equilibrium', (True, False))
def test_Reaction(equilibrium):
rMrs = 1/molar/second
formula_H2O = formula('H2O')
H2O = Substance(name='H2O', charge=0, formula=formula_H2O,
tex_name=r'$\mathrm{H_{2}O}$', pKa=14)
H_p = Substance(name='H+', charge=1, formula=formula('H'),
tex_name=r'$\mathrm{H^{+}}$')
OH_m = Substance(name='OH-', charge=-1, formula=formula('OH'),
tex_name=r'$\mathrm{OH^{-}}$')
r1 = Reaction({H_p: 1, OH_m: 1}, {H2O: 1}, k=1.4e11*rMrs)
r1_str = str(r1)
for fragment in ('H+', 'H2O', 'OH-', '->'):
assert fragment in r1_str
r1_tex = r1.render(tex=True, equilibrium=equilibrium)
for fragment in (H2O.tex_name, H_p.tex_name, OH_m.tex_name,
r'$\rightleftharpoons$' if equilibrium else
r'$\rightarrow$'):
assert fragment in r1_tex
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