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[WIP] Stub for new function: solve_stoich_mix #130

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[WIP] Stub for new function: solve_stoich_mix #130

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14 changes: 12 additions & 2 deletions chempy/chemistry.py
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Original file line number Diff line number Diff line change
Expand Up @@ -1168,8 +1168,8 @@ def balance_stoichiometry(reactants, products, substances=None,

Returns
-------
balanced reactants : dict
balanced products : dict
balanced reactants : OrderedDict
balanced products : OrderedDict

"""
import sympy
Expand Down Expand Up @@ -1361,3 +1361,13 @@ def mass_fractions(stoichiometries, substances=None, substance_factory=Substance
substances = OrderedDict([(k, substance_factory(k)) for k in stoichiometries])
tot_mass = sum([substances[k].mass*v for k, v in stoichiometries.items()])
return {k: substances[k].mass*v/tot_mass for k, v in stoichiometries.items()}


def solve_stoich_mix(reac_prop, prod):
""" to be documented """
import sympy
reac = list(reac.keys())
prop = list(prop.values())
bal_r, bal_p = balance_stoichiometry(reac, prod)
fact = sympy.Dummy()
eqs = [br - fact*v for br, v in zip(bal_r, prop)]
5 changes: 5 additions & 0 deletions chempy/tests/test_chemistry.py
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Expand Up @@ -432,3 +432,8 @@ def test_balance_stoichiometry__duplicates():
bal_Mn_COx = balance_stoichiometry({'C', 'CO', 'CO2', 'Mn'}, {'C', 'CO2', 'Mn'},
allow_duplicates=True, underdetermined=None)
assert bal_Mn_COx == ({'CO': 2}, {'C': 1, 'CO2': 1})

def test_solve_stoich_mix():
res = solve_stoich_mix({'C3H8': 3.0, 'O2': 5.0}, {'CO', 'H2', 'H2O'})
for k, v in {'CO': 9.0, 'H2O': 1.0, 'H2': 11.0}.items():
assert abs(res[k] - v) < 1e-12