def test_equilibrium_solver_approx_overload_3(setup, state_regression):
"""
An integration test that checks result's reproducibility of
the calculation of an equilibrium of a state using
EquilibriumSolver::approximate(ChemicalState& state, double T, double P, VectorConstRef be)
@param setup
a tuple that has some objects from problem setup
(system, problem)
"""
(system, problem) = setup
state = ChemicalState(system)
solver = EquilibriumSolver(system)
T = problem.temperature()
P = problem.pressure()
b = problem.elementAmounts()
solver.approximate(state, T, P, b)
exclude = ['pH [-]']
state_regression.check(state,
default_tol=dict(atol=1e-5, rtol=1e-14),
exclude=exclude)
def test_equilibrium_solver_approx_overload_2(setup, state_regression):
"""
An integration test that checks result's reproducibility of
the calculation of an equilibrium of a state using
EquilibriumSolver::approximate(ChemicalState& state, const EquilibriumProblem& problem)
@param setup
a tuple that has some objects from problem setup
(system, problem)
"""
(system, problem) = setup
state = ChemicalState(system)
solver = EquilibriumSolver(system)
solver.approximate(state, problem)
state_regression.check(state, default_tol=dict(atol=1e-5, rtol=1e-16))
def test_equilibrium_solver_approx_overload_3(setup, num_regression):
"""
An integration test that checks result's reproducibility of
the calculation of an equilibrium of a state using
EquilibriumSolver::approximate(ChemicalState& state, double T, double P, VectorConstRef be)
@param setup
a tuple that has some objects from problem setup
(system, problem)
"""
(system, problem) = setup
state = ChemicalState(system)
solver = EquilibriumSolver(system)
solver.approximate(state, problem.temperature(), problem.pressure(),
problem.elementAmounts())
stateDict = convert_reaktoro_state_to_dict(state)
num_regression.check(stateDict,
default_tolerance=dict(atol=1e-5, rtol=1e-16))
def test_equilibrium_solver_approx_overload_1(setup, state_regression):
"""
An integration test that checks result's reproducibility of
the calculation of an equilibrium of a state using
EquilibriumSolver::approximate(ChemicalState& state)
@param setup
a tuple that has some objects from problem setup
(system, problem)
"""
(system, problem) = setup
state = equilibrate(problem)
state.setTemperature(problem.temperature() + 10)
state.setPressure(problem.pressure() + 10)
solver = EquilibriumSolver(system)
solver.approximate(state)
exclude = ['pH [-]']
state_regression.check(state,
default_tol=dict(atol=1e-5, rtol=1e-14),
exclude=exclude)
def test_CubicEOS_multiple_roots():
"""
This problem leads to the following CubicEOS roots
PR - Z1 = 1.00027728
Z2 = 0.0001655
Z3 = -0.0011024
since bmix = 1.635e-05 -> Z3 is an invalid root
and since Z3 < Z2 < Z1 -> Z2 is an invalid root.
Reaktoro should remove Z3, Z2 and proceed instead of removing only Z3 and
raising the exception "Logic error: it was expected Z roots of size 3, but
got: 2".
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhaseWithElementsOf("H2O Fe(OH)2 Fe(OH)3 NH3")
editor.addGaseousPhaseWithElementsOf("NH3")
editor.addMineralPhase("Magnetite")
system = ChemicalSystem(editor)
state = ChemicalState(system)
solver = EquilibriumSolver(system)
temperature = 298.15
pressure = 1e5
b = [
3.0,
122.01687012,
1.0,
63.50843506,
0.0,
]
result = solver.approximate(state, temperature, pressure, b)
assert result.optimum.succeeded
# check that it doesn't raise an exception
state.properties()