from reaktoro import *

db = Database("supcrt98.xml")

editor = ChemicalEditor(db)
editor.addAqueousPhaseWithElements("H O Na Cl Ca Mg C");
editor.addGaseousPhaseWithElements("H O C");
editor.addMineralPhase("Calcite")

system = ChemicalSystem(editor)

problem1 = EquilibriumInverseProblem(system)
problem1.add("H2O", 1, "kg")
problem1.add("NaCl", 0.1, "mol")
problem1.add("CaCl2", 2, "mmol")
problem1.add("MgCl2", 4, "mmol")
problem1.pH(3.0, "HCl")
problem1.fixSpeciesAmount("CO2(g)", 1.0, "mol")
problem1.fixSpeciesActivity("O2(g)", 0.20)

state1 = equilibrate(problem1)

state1.output("state1.txt")

problem2 = EquilibriumInverseProblem(system)
problem2.add("H2O", 1, "kg")
problem2.add("NaCl", 0.1, "mol")
problem2.add("CaCl2", 2, "mmol")
problem2.add("MgCl2", 4, "mmol")
problem2.pH(4.0, "CO2")

state2 = equilibrate(problem2)

state2.output("state2.txt")

problem3 = EquilibriumInverseProblem(system)
problem3.add("H2O", 1.0, "kg")
problem3.add("NaCl", 0.1, "mol")
problem3.add("Calcite", 1.0, "mol")
problem3.pH(8.0, "HCl", "NaOH")

state3 = equilibrate(problem3)

state3.output("state3.txt")