def _create_chemical_state(chemical_system):
# Set the initial amounts of CO2(g) and H2O(g)
state = ChemicalState(chemical_system)
# Set the initial amounts of CO2(g) and H2O(g)
state.setSpeciesAmount('CO2(g)', 1, 'mol')
state.setSpeciesAmount('H2O(g)', 1, 'mmol')
return state
def test_equilibrium_problem_add_by_chemical_state(partition_with_inert_gaseous_phase, chemical_system):
state = ChemicalState(chemical_system)
state.setSpeciesAmount("CO2(g)", 10.0)
problem = EquilibriumProblem(partition_with_inert_gaseous_phase)
problem.add(state)
for element in problem.elementAmounts():
assert element == 0.0
assert problem.partition().numInertSpecies() == 2
def test_different_results(state_regression):
from reaktoro import ChemicalEditor, ChemicalState, ChemicalSystem, Database, EquilibriumProblem, EquilibriumSolver, Partition
database = Database('supcrt07.xml')
editor = ChemicalEditor(database)
aqueous_elements = ["C", "Ca", "Cl", "Fe", "H", "Na", "O", "S", "Ba", "Sr"]
aqueous_phase = editor.addAqueousPhaseWithElements(aqueous_elements)
assert aqueous_phase.name() == 'Aqueous'
mineral_species = [
"Anhydrite", "Barite", "Calcite", "Celestite", "Siderite", "Pyrrhotite"
]
for mineral in mineral_species:
editor.addMineralPhase(mineral)
gaseous_species = ["CO2(g)", "H2S(g)", "CH4(g)"]
editor.addGaseousPhase(gaseous_species)
chemical_system = ChemicalSystem(editor)
element_index = {
e.name(): index
for index, e in enumerate(chemical_system.elements())
}
species_index = {
s.name(): index
for index, s in enumerate(chemical_system.species())
}
phase_index = {
p.name(): index
for index, p in enumerate(chemical_system.phases())
}
reaktoro_case = get_reaktoro_case()
equilibrium_problem = EquilibriumProblem(chemical_system)
equilibrium_problem.setTemperature(reaktoro_case.temperature_in_K)
equilibrium_problem.setPressure(reaktoro_case.pressure_in_Pa)
partition = Partition(chemical_system)
partition.setInertPhases([phase_index['Gaseous']])
equilibrium_problem.setPartition(partition)
chemical_state = ChemicalState(chemical_system)
for name, index, molar_amount in reaktoro_case.species_amounts:
assert index == species_index[name]
chemical_state.setSpeciesAmount(index, molar_amount)
equilibrium_problem.addState(chemical_state)
solver = EquilibriumSolver(chemical_system)
solver.setPartition(partition)
result = solver.solve(chemical_state, equilibrium_problem)
assert result.optimum.succeeded
state_regression.check(chemical_state,
default_tol=dict(atol=1e-5, rtol=1e-14))
