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specmicp/tests/specmicp/adim/adimensional_system_oxydoreduc.cpp
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adimensional_system_oxydoreduc.cpp
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#include "catch.hpp"
#include "specmicp_database/database.hpp"
#include "specmicp/adimensional/adimensional_system_solver.hpp"
#include "specmicp/adimensional/adimensional_system_solution.hpp"
#include "specmicp/adimensional/adimensional_system_solution_extractor.hpp"
#include <iostream>
#include "specmicp_common/log.hpp"
specmicp::RawDatabasePtr get_test_s_oxydoreduc_database()
{
specmicp::database::Database thedatabase(TEST_CEMDATA_PATH);
std::map<std::string, std::string> swapping ({
{"H[+]","HO[-]"},
});
thedatabase.swap_components(swapping);
std::vector<std::string> to_keep = {"HO[-]", "Ca[2+]"};
thedatabase.keep_only_components(to_keep);
return thedatabase.get_database();
}
using namespace specmicp;
TEST_CASE("Oxydoreduction solver", "[Adimensional][OxydoReduc],[Solver]")
{
specmicp::logger::ErrFile::stream() = &std::cerr;
specmicp::stdlog::ReportLevel() = specmicp::logger::Error;
specmicp::RawDatabasePtr thedatabase = get_test_s_oxydoreduc_database();
auto id_h2o = database::DataContainer::water_index();
auto id_oh = thedatabase->get_id_component("HO[-]");
auto id_ca = thedatabase->get_id_component("Ca[2+]");
auto id_ch = thedatabase->get_id_mineral("Portlandite");
SECTION("Automatic solver") {
Vector total_concentration = Vector::Zero(thedatabase->nb_component());
total_concentration(id_h2o) = 0.03;
total_concentration(id_oh) = 0.02;
total_concentration(id_ca) = 0.01;
specmicp::Vector x;
specmicp::AdimensionalSystemConstraints constraints(total_concentration);
specmicp::AdimensionalSystemSolver solver(thedatabase, constraints);
solver.initialize_variables(x, 0.8, -2.0);
//x(solver.dof_surface()) = -HUGE_VAL;
solver.get_options().units_set.length = specmicp::units::LengthUnit::centimeter;
solver.get_options().solver_options.maxstep = 10.0;
solver.get_options().solver_options.maxiter_maxstep = 100;
solver.get_options().solver_options.use_crashing = false;
solver.get_options().solver_options.use_scaling = true;
solver.get_options().solver_options.disable_descent_direction();
solver.get_options().solver_options.factor_gradient_search_direction = 100;
solver.get_options().solver_options.set_tolerance(1e-8, 1e-14);
solver.get_options().system_options.scaling_electron = 1e-8;
solver.solve(x);
AdimensionalSystemSolution solution = solver.get_raw_solution(x);
AdimensionalSystemSolutionExtractor extr(solution, thedatabase, solver.get_options().units_set);
CHECK(extr.volume_fraction_water() == Approx(0.542049).epsilon(1e-3));
CHECK(extr.log_molality_component(id_oh) == Approx(-1.46214).epsilon(1e-3));
CHECK(extr.log_molality_component(id_ca) == Approx(-1.82093).epsilon(1e-3));
//CHECK(extr.free_surface_concentration() == -HUGE_VAL);
CHECK(extr.volume_fraction_mineral(id_ch) == Approx(0.32966).epsilon(1e-3));
CHECK(extr.pE() == Approx(1.32169).epsilon(1e-3));
CHECK(extr.Eh() == Approx(0.0775594).epsilon(1e-2));
}
}
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