def test_add_phases_with_elements_right_use():
"""Test the normal use of addAqueousPhaseWithElements, addGaseousPhaseWithElements and addMineralPhaseWithElements."""
editor1 = ChemicalEditor()
editor1.addAqueousPhaseWithElements("H C O Ca")
editor1.addGaseousPhaseWithElements("H C O")
editor1.addMineralPhaseWithElements("Ca C O")
editor2 = ChemicalEditor()
editor2.addAqueousPhaseWithElements(["H", "C", "O", "Ca"])
editor2.addGaseousPhaseWithElements(["H", "C", "O"])
editor2.addMineralPhaseWithElements(["Ca", "C", "O"])
system1 = ChemicalSystem(editor1)
system2 = ChemicalSystem(editor2)
_check_equivalent_chemical_systems(system1, system2)
def equilibrium_inverse_with_h_o_na_cl_ca_mg_c_defined_ph():
"""
Build a problem with H, Na, Cl, Ca, Mg, C with defined pH
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhaseWithElements("H O Na Cl Ca Mg C")
editor.addGaseousPhaseWithElements("H O C")
system = ChemicalSystem(editor)
problem = EquilibriumInverseProblem(system)
problem.add("H2O", 1, "kg")
problem.add("NaCl", 0.1, "mol")
problem.add("CaCl2", 2, "mmol")
problem.add("MgCl2", 4, "mmol")
problem.pH(4.0, "CO2")
return (system, problem)
def equilibrium_inverse_with_h_o_na_cl_ca_mg_c_fixed_amount_and_activity():
"""
Build a problem with H, Na, Cl, Ca, Mg, C with fixed
species amount, activity and defined pH
"""
database = Database("supcrt98.xml")
editor = ChemicalEditor(database)
editor.addAqueousPhaseWithElements("H O Na Cl Ca Mg C")
editor.addGaseousPhaseWithElements("H O C")
system = ChemicalSystem(editor)
problem = EquilibriumInverseProblem(system)
problem.add("H2O", 1, "kg")
problem.add("NaCl", 0.1, "mol")
problem.add("CaCl2", 2, "mmol")
problem.add("MgCl2", 4, "mmol")
problem.pH(3.0, "HCl")
problem.fixSpeciesAmount("CO2(g)", 1.0, "mol")
problem.fixSpeciesActivity("O2(g)", 0.20)
return (system, problem)
