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specmicp/tests/specmicp/adim/adimensional_system_configuration.cpp
88a299bc1607chloride

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adimensional_system_configuration.cpp
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#include "catch.hpp"
#include "utils/io/yaml.hpp"
#include <yaml-cpp/yaml.h>
#include "database.hpp"
#include "database/io/configuration.hpp"
#include "specmicp/io/configuration.hpp"
#include "specmicp/adimensional/adimensional_system_structs.hpp"
#include "specmicp/adimensional/adimensional_system_solver_structs.hpp"
#include "specmicp/problem_solver/formulation.hpp"
TEST_CASE("Configuration", "[SpecMiCP],[io],[configuration]")
{
YAML::Node conf = specmicp::io::parse_config_file("specmicp_conf_test.yaml");
specmicp::RawDatabasePtr raw_db = specmicp::io::configure_database(conf);
specmicp::AdimensionalSystemSolverOptions opts;
specmicp::io::configure_specmicp_options(opts, conf);
SECTION("Formulation")
{
specmicp::Formulation formulation;
specmicp::io::check_mandatory_yaml_node(conf, "speciation", "__main__");
specmicp::io::check_mandatory_yaml_node(conf["speciation"][0], "formulation", "speciation 0");
specmicp::io::configure_specmicp_formulation(formulation, conf["speciation"][0]["formulation"], raw_db, opts.units_set);
CHECK(formulation.mass_solution == 0.5);
CHECK(formulation.concentration_aqueous["H2CO3"] == 2.0);
CHECK(formulation.concentration_aqueous["NaOH"] == Approx(0.2/(22.99+16.00+1.008)/0.5));
CHECK(formulation.amount_minerals["Portlandite"] == 5.0);
}
SECTION("Constraints")
{
specmicp::AdimensionalSystemConstraints constraints;
specmicp::io::check_mandatory_yaml_node(conf, "speciation", "__main__");
specmicp::io::check_mandatory_yaml_node(conf["speciation"][0], "constraints", "speciation 0");
specmicp::io::configure_specmicp_constraints(constraints, conf["speciation"][0]["constraints"], raw_db);
CHECK(constraints.charge_keeper == raw_db->get_id_component("Cl[-]"));
CHECK(constraints.fixed_activity_cs[0].id_component == raw_db->get_id_component("HO[-]"));
CHECK(constraints.fixed_activity_cs[0].log_value == -10.0);
}
}
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