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))