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specmicp/tests/database/database_switch.cpp
1bb7dc1f7b06reactmicp/unsaturated

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database_switch.cpp
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#include "catch.hpp"
#include "database/yaml_reader.hpp"
#include "database/switch_basis.hpp"
#include "str_database.hpp"
#include "utils/timer.hpp"
#include <iostream>
#include <sstream>
using namespace specmicp;
using namespace specmicp::database;
TEST_CASE("Switch basis")
{
std::istringstream input(good_test_database);
DataReaderYaml reader(input);
auto data = reader.get_database();
SECTION("switch basis") {
size_t orig_hash = data->get_hash();
Timer timer;
BasisSwitcher switcher(data);
std::map<std::string, std::string> swapping = {{"C3", "A3[-]"}};
switcher.swap_components(swapping);
timer.stop();
std::cout << "Switching basis : " << timer.elapsed_time()*1000 << " ms (Ref 0.020ms)" << std::endl;
CHECK(data->components.is_valid());
CHECK(data->aqueous.is_valid());
CHECK(data->minerals.is_valid());
CHECK(data->minerals_kinetic.is_valid());
CHECK(data->is_valid());
CHECK(data->get_hash() != orig_hash);
// Basis
CHECK(data->nb_component() == 5);
CHECK(data->components.get_id("C3") == no_species);
CHECK(data->components.get_id("A3[-]") == 4);
// Aqueous
CHECK(data->nb_aqueous() == 3);
CHECK(data->aqueous.get_id("A3[-]") == no_species);
CHECK(data->aqueous.get_id("C3") == 2);
CHECK(data->nu_aqueous(2, 0) == 0.0);
CHECK(data->nu_aqueous(2, 1) == 0.0);
CHECK(data->nu_aqueous(2, 2) == -1.0);
CHECK(data->nu_aqueous(2, 3) == 0.0);
CHECK(data->nu_aqueous(2, 4) == 1.0);
CHECK(data->logk_aqueous(2) == 2.0);
// Mineral
CHECK(data->nb_mineral() == 2);
CHECK(data->nu_mineral(1, 0) == 0.0);
CHECK(data->nu_mineral(1, 1) == 0.0);
CHECK(data->nu_mineral(1, 2) == 1.0);
CHECK(data->nu_mineral(1, 3) == 2.0);
CHECK(data->nu_mineral(1, 4) == 1.0);
CHECK(data->logk_mineral(1) == -10.0);
CHECK(data->unsafe_molar_volume_mineral(1) < 0);
CHECK(data->molar_mass_mineral(0, units::MassUnit::gram) == 5.0);
// Kinetic mineral
CHECK(data->nb_mineral_kinetic() == 1);
CHECK(data->nu_mineral_kinetic(0, 0) == 0.0);
CHECK(data->nu_mineral_kinetic(0, 1) == 0.0);
CHECK(data->nu_mineral_kinetic(0, 2) == -1.0);
CHECK(data->nu_mineral_kinetic(0, 3) == 1.0);
CHECK(data->nu_mineral_kinetic(0, 4) == 2.0);
CHECK(data->logk_mineral_kinetic(0) == -5.0);
CHECK(data->molar_volume_mineral_kinetic(0) == 1e-6*30.0);
CHECK(data->molar_mass_mineral_kinetic(0, units::MassUnit::gram) == 13.0);
// gas
CHECK(data->nb_gas() == 1);
CHECK(data->nu_gas(0, 0) == 0.0);
CHECK(data->nu_gas(0, 1) == 0.0);
CHECK(data->nu_gas(0, 2) == -1.0);
CHECK(data->nu_gas(0, 3) == 0.0);
CHECK(data->nu_gas(0, 4) == 1.0);
CHECK(data->logk_gas(0) == 5.0);
// Sorbed
CHECK(data->nb_sorbed() == 1);
CHECK(data->sorbed.get_label(0) == "S1");
CHECK(data->nu_sorbed(0, 0) == 0.0);
CHECK(data->nu_sorbed(0, 1) == 0.0);
CHECK(data->nu_sorbed(0, 2) == -1.0);
CHECK(data->nu_sorbed(0, 3) == 0.0);
CHECK(data->nu_sorbed(0, 4) == 1.0);
CHECK(data->logk_sorbed(0) == -4);
// compounds
CHECK(data->nb_compounds() == 1);
CHECK(data->compounds.get_label(0) == "Comp1");
CHECK(data->nu_compound(0, 0) == 2.0);
CHECK(data->nu_compound(0, 1) == 0.0);
CHECK(data->nu_compound(0, 2) == -1.0);
CHECK(data->nu_compound(0, 3) == 0.0);
CHECK(data->nu_compound(0, 4) == 1.0);
// Element
CHECK(data->get_id_component_from_element("plop") == -1);
CHECK(data->get_id_component_from_element("C1") != -1);
CHECK(data->get_label_component_from_element("C1") == "C1[-]");
CHECK(data->get_label_component_from_element("C3") == "A3[-]");
}
}
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