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specmicp/tests/specmicp/adim/adimensional_system.cpp
a4ba90c69915yaml/safe

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adimensional_system.cpp
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#include "catch.hpp"
#include "specmicp/adimensional/adimensional_system.hpp"
specmicp::RawDatabasePtr get_test_database()
{
specmicp::database::Database thedatabase("../data/cemdata_specmicp.js");
std::map<std::string, std::string> swapping ({
{"H[+]","HO[-]"},
});
thedatabase.swap_components(swapping);
std::vector<std::string> to_keep = {"H2O", "HO[-]", "Ca[2+]"};
thedatabase.keep_only_components(to_keep);
return thedatabase.get_database();
}
TEST_CASE("Adimensional system", "[specmicp, MiCP, program, adimensional]") {
specmicp::RawDatabasePtr thedatabase = get_test_database();
specmicp::Vector total_concentration(thedatabase->nb_component);
total_concentration << 55.5, 2e-3, 1e-3;
specmicp::AdimensionalSystemConstraints constraints(total_concentration);
specmicp::AdimensionalSystem system(thedatabase, constraints);
SECTION("initialization") {
REQUIRE(system.ideq_w() == 0);
REQUIRE(system.ideq_paq(1) == 1);
REQUIRE(system.ideq_paq(2) == 2);
REQUIRE(system.ideq_min(0) == 3);
specmicp::Vector x(4);
x << 1.0, std::log10(2e-3), -3, 0.0;
system.set_secondary_concentration(x);
specmicp::scalar_t molality_h = system.secondary_molality(0);
REQUIRE(std::isfinite(molality_h));
REQUIRE(molality_h == Approx(5e-12));
system.compute_log_gamma(x);
molality_h = system.secondary_molality(0);
REQUIRE(std::isfinite(molality_h));
system.hook_start_iteration(x, 1.0);
molality_h = system.secondary_molality(0);
REQUIRE(std::isfinite(molality_h));
system.hook_start_iteration(x, 1.0);
REQUIRE(molality_h == Approx(system.secondary_molality(0)));
}
SECTION("Residuals") {
specmicp::Vector x(4);
x << 1.0, std::log10(2e-3), -3, 0.0;
specmicp::scalar_t res = system.residual_water(x);
REQUIRE(std::isfinite(res));
REQUIRE(res == Approx(55.5 - system.density_water()/thedatabase->molar_mass_basis_si(0)));
}
}
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