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specmicp/tests/specmicp/adim/reactant_box.cpp
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reactant_box.cpp
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#include "catch.hpp"
#include "specmicp/problem_solver/reactant_box.hpp"
#include "specmicp_common/physics/units.hpp"
#include "specmicp_database/database.hpp"
#include <map>
#include <iostream>
static specmicp::RawDatabasePtr get_test_database()
{
specmicp::database::Database thedatabase(TEST_CEMDATA_PATH);
std::map<std::string, std::string> swapping ({
{"H[+]","HO[-]"},
});
thedatabase.swap_components(swapping);
thedatabase.remove_half_cell_reactions(std::vector<std::string>({"H2O", "HO[-]",})) ;
return thedatabase.get_database();
}
TEST_CASE("Reactant box", "[formulation]")
{
specmicp::RawDatabasePtr raw_data = get_test_database();
SECTION("test 1")
{
// mol/m^3
specmicp::ReactantBox formulation(raw_data, specmicp::units::SI_units);
formulation.set_solution(100, "kg/m^3");
formulation.add_aqueous_species("NaCl", 0.5, "mol/kg");
formulation.add_solid_phase("Portlandite", 200, "kg/m^3");
formulation.add_component(raw_data->get_label_component_from_element("K"));
specmicp::Vector total_concentration = formulation.get_total_concentration(true);
CHECK(raw_data->get_id_component_from_element("C") == -1);
CHECK(raw_data->get_id_component_from_element("Cl") != -1);
CHECK(raw_data->get_id_component_from_element("K") != -1);
CHECK(total_concentration[0]
== Approx(100/raw_data->molar_mass_basis(0, specmicp::units::SI_units)));
CHECK(total_concentration[raw_data->get_id_component_from_element("Na")]
== Approx(0.5*100));
CHECK(total_concentration[raw_data->get_id_component_from_element("Cl")]
== Approx(0.5*100));
CHECK(total_concentration[raw_data->get_id_component_from_element("Ca")]
== Approx(200/raw_data->molar_mass_mineral(
raw_data->get_id_mineral("Portlandite"),
specmicp::units::SI_units)
)
);
// mmol/dm^3
specmicp::units::UnitsSet dmmol; // 1 mmol/dm^3 = 1 mol/m^3
dmmol.length = specmicp::units::LengthUnit::decimeter;
dmmol.quantity = specmicp::units::QuantityUnit::millimoles;
specmicp::ReactantBox formulation2(raw_data, dmmol);
formulation2.set_solution(100, "kg/m^3");
formulation2.add_aqueous_species("NaCl", 0.5, "mol/kg");
formulation2.add_solid_phase("Portlandite", 200, "kg/m^3");
formulation2.add_component(raw_data->get_label_component_from_element("K"));
specmicp::Vector total_concentration2 = formulation2.get_total_concentration();
for (specmicp::index_t id: raw_data->range_component()) {
CHECK(total_concentration(id) == Approx(total_concentration2(id)).epsilon(1e-8));
}
// mol/dm^3
specmicp::units::UnitsSet dmol;
dmol.length = specmicp::units::LengthUnit::decimeter;
dmol.quantity = specmicp::units::QuantityUnit::moles;
specmicp::ReactantBox formulation3(raw_data, dmol);
formulation3.set_solution(100, "kg/m^3");
formulation3.add_aqueous_species("NaCl", 0.5, "mol/kg");
formulation3.add_solid_phase("Portlandite", 200, "kg/m^3");
formulation3.add_component(raw_data->get_label_component_from_element("K"));
specmicp::Vector total_concentration3 = formulation3.get_total_concentration();
for (specmicp::index_t id: raw_data->range_component()) {
CHECK(1e-3*total_concentration(id) == Approx(total_concentration3(id)).epsilon(1e-8));
}
// mol/cm^3
specmicp::units::UnitsSet cmol;
cmol.length = specmicp::units::LengthUnit::centimeter;
cmol.quantity = specmicp::units::QuantityUnit::moles;
specmicp::ReactantBox formulation4(raw_data, cmol);
formulation4.set_solution(100, "kg/m^3");
formulation4.add_aqueous_species("NaCl", 0.5, "mol/kg");
formulation4.add_solid_phase("Portlandite", 200, "kg/m^3");
formulation4.add_component(raw_data->get_label_component_from_element("K"));
specmicp::Vector total_concentration4= formulation4.get_total_concentration();
for (specmicp::index_t id: raw_data->range_component()) {
CHECK(1e-6*total_concentration(id) == Approx(total_concentration4(id)).epsilon(1e-8));
}
}
}
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