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database_selector.cpp
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Wed, Jun 5, 03:15
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rSPECMICP SpecMiCP / ReactMiCP
database_selector.cpp
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#include "catch.hpp"
#include "specmicp_database/yaml_reader.hpp"
#include "specmicp_database/selector.hpp"
#include "specmicp_database/mineral_selector.hpp"
#include "str_database.hpp"
#include "specmicp_common/timer.hpp"
#include <iostream>
#include <sstream>
using namespace specmicp;
using namespace specmicp::database;
TEST_CASE("DatabaseSelector", "[Database, Component]")
{
std::istringstream input(good_test_database);
DataReaderYaml reader(input);
auto data = reader.get_database();
SECTION("Remove a component")
{
Timer timer;
DatabaseSelector selector(data);
selector.remove_component({data->components.get_id("C3")});
timer.stop();
std::cout << "Removing a component : " << timer.elapsed_time()*1000 << " ms (Ref 0.010ms)" << 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->gas.is_valid());
CHECK(data->is_valid());
// basis
CHECK(data->nb_component() == 4);
CHECK(data->components.get_id("C3") == no_species);
// aqueous
CHECK(data->nb_aqueous() == 2);
CHECK(data->aqueous.get_id("A3") == no_species);
// minerals
CHECK(data->nb_mineral() == 1);
CHECK(data->minerals.get_id("M2") == no_species);
// minerals_kinetic
CHECK(data->nb_mineral_kinetic() == 0);
CHECK(data->minerals_kinetic.get_id("MK1") == no_species);
// Gas
CHECK(data->nb_gas() == 0);
CHECK(data->gas.get_id("G1") == no_species);
// Sorbed
CHECK(data->nb_sorbed() == 0);
CHECK(data->sorbed.get_id("S1") == no_species);
// compound
CHECK(data->nb_compounds() == 0);
CHECK(data->compounds.get_id("Comp1") == no_species);
// Element
CHECK(data->get_id_component_from_element("C3") == no_species);
CHECK(data->get_label_component_from_element("C1") == "C1[-]");
CHECK(data->get_label_component_from_element("C2") == "C2[+]");
}
}
TEST_CASE("MineralSelector", "[Select,minerals]")
{
std::istringstream input(good_test_database);
auto data = DataReaderYaml(input).get_database();
SECTION("Mineral selector") {
size_t orig_hash = data->get_hash();
MineralSelector(data).keep_only({"M1"});
CHECK(data->minerals.is_valid());
CHECK(data->minerals_kinetic.is_valid());
CHECK(data->is_valid());
CHECK(data->get_hash() != orig_hash);
// Mineral
// -------
CHECK(data->nb_mineral() == 1);
CHECK(data->minerals.get_id("M2") == no_species);
CHECK(data->nu_mineral(0, 0) == 0.0);
CHECK(data->nu_mineral(0, 1) == 0.0);
CHECK(data->nu_mineral(0, 2) == 1.0);
CHECK(data->nu_mineral(0, 3) == 1.0);
CHECK(data->nu_mineral(0, 4) == 0.0);
CHECK(data->logk_mineral(0) == -7);
CHECK(data->molar_volume_mineral(0) == 1e-6*10.0);
// Mineral kinetic
// ---------------
CHECK(data->nb_mineral_kinetic() == 2);
CHECK(data->minerals_kinetic.get_id("M2") == 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) == -9);
CHECK(data->molar_volume_mineral_kinetic(0) == 1e-6*30.0);
CHECK(data->nu_mineral_kinetic(1, 0) == 0.0);
CHECK(data->nu_mineral_kinetic(1, 1) == 0.0);
CHECK(data->nu_mineral_kinetic(1, 2) == 2.0);
CHECK(data->nu_mineral_kinetic(1, 3) == 2.0);
CHECK(data->nu_mineral_kinetic(1, 4) == 1.0);
CHECK(data->logk_mineral_kinetic(1) == -6+data->logk_aqueous(1)+data->logk_aqueous(2));
CHECK(data->unsafe_molar_volume_mineral_kinetic(1) < 0);
}
}
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