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specmicp/tests/reactmicp/systems/unsaturated/configuration.cpp
85239b62bc3cbin/unsaturated

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configuration.cpp
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#include <catch.hpp>
#include "reactmicp/io/configuration_unsaturated.hpp"
#include "reactmicp/systems/unsaturated/boundary_conditions.hpp"
#include "specmicp/adimensional/adimensional_system_solver_structs.hpp"
#include "reactmicp/systems/unsaturated/equilibrium_stagger.hpp"
#include "utils/io/yaml.hpp"
#include "database/database.hpp"
const char * conf_bcs = R"plop(
boundary_conditions:
gas_nodes: 0
fixed_nodes: 9
constraints:
default:
charge_keeper: "H[+]"
others:
- nodes: 9
name: fixed_node
fork_from: default
fixed_fugacity:
- label_component: "CO2"
label_gas: "CO2(g)"
amount: 4e-4
)plop";
const char * conf_options =
R"plop(
equilibrium_options:
default:
residual_tolerance: 1e-10
step_tolerance: 1e-10
cutoff_total_concentration: 1e-14
others:
- name: totally_reacted
fork_from: default
residual_tolerance: 1e-8
step_tolerance: 1e-8
- name: difficult
node: 9
residual_tolerance: 1e-12
step_tolerance: 1e-12
)plop";
using namespace specmicp;
static specmicp::database::RawDatabasePtr get_database()
{
static database::RawDatabasePtr raw_data {nullptr};
if (raw_data == nullptr)
{
specmicp::database::Database thedatabase(TEST_CEMDATA_PATH);
thedatabase.keep_only_components(
{"H2O", "H[+]", "Ca[2+]", "Si(OH)4", "HCO3[-]"}
);
std::map<std::string, std::string> swap = {{"HCO3[-]", "CO2"},};
thedatabase.swap_components(swap);
raw_data = thedatabase.get_database();
raw_data->freeze_db();
}
return raw_data;
}
TEST_CASE("Boundary conditions configuration", "[io],[configuration],[bcs]")
{
SECTION("Configuration") {
auto bcs_yaml = io::RORichYAMLNode::parse_yaml_string(conf_bcs);
auto raw_data = get_database();
auto bcs = io::configure_unsaturated_boundary_conditions(
10, raw_data, bcs_yaml["boundary_conditions"]);
CHECK(bcs->is_gas_node(0) == true);
CHECK(bcs->is_fixed_node(9) == true);
const auto& default_const = bcs->get_constraint("default");
CHECK(default_const.charge_keeper == raw_data->get_id_component("H[+]"));
REQUIRE(bcs->has_constraint("fixed_node"));
const auto& other_const = bcs->get_constraint("fixed_node");
CHECK(other_const.charge_keeper == raw_data->get_id_component("H[+]"));
const auto& from_node = bcs->get_constraint(9);
CHECK(from_node.fixed_fugacity_cs.size() == 1);
CHECK(from_node.fixed_fugacity_cs[0].id_gas ==
other_const.fixed_fugacity_cs[0].id_gas );
}
}
TEST_CASE("Equilibrium options", "[io],[configuration],[options]")
{
SECTION("Configuration") {
auto opts_yaml = io::RORichYAMLNode::parse_yaml_string(conf_options);
units::UnitsSet units_set;
units_set.length = units::LengthUnit::centimeter;
auto opts = io::configure_unsaturated_equilibrium_options(
10, units_set, opts_yaml["equilibrium_options"]);
const AdimensionalSystemSolverOptions& default_opts = opts->get("default");
CHECK(default_opts.solver_options.fvectol == 1e-10);
CHECK(default_opts.solver_options.steptol == 1e-10);
CHECK(default_opts.system_options.cutoff_total_concentration == 1e-14);
const AdimensionalSystemSolverOptions& reacted_opts = opts->get("totally_reacted");
CHECK(reacted_opts.solver_options.fvectol == 1e-8);
CHECK(reacted_opts.solver_options.steptol == 1e-8);
CHECK(reacted_opts.system_options.cutoff_total_concentration == 1e-14);
const AdimensionalSystemSolverOptions& diff_opts = opts->get("difficult");
CHECK(diff_opts.solver_options.fvectol == 1e-12);
CHECK(diff_opts.solver_options.steptol == 1e-12);
CHECK(diff_opts.system_options.cutoff_total_concentration ==
AdimensionalSystemOptions().cutoff_total_concentration);
}
}
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