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

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adimensional_system_pcfm.cpp
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#include "catch.hpp"
#include "specmicp/adimensional/adimensional_system.hpp"
#include "specmicp/adimensional/adimensional_system_pcfm.hpp"
#include "specmicp/adimensional/adimensional_system_solver.hpp"
#include "database/database.hpp"
specmicp::RawDatabasePtr get_pcfm_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);
thedatabase.remove_solid_phases();
return thedatabase.get_database();
}
// Test the Positive continuous fraction method
TEST_CASE("Positive continuous fraction method", "[specmicp, MiCP, program, adimensional, PCFM]") {
specmicp::RawDatabasePtr the_database = get_pcfm_test_database();
auto id_h2o = the_database->water_index();
auto id_oh = the_database->get_id_component("HO[-]");
auto id_ca = the_database->get_id_component("Ca[2+]");
SECTION("PCFM") {
specmicp::Vector total_concentration = specmicp::Vector::Zero(the_database->nb_component());
total_concentration(id_h2o) = 55.5;
total_concentration(id_oh) = 2e-3;
total_concentration(id_ca) = 1e-3;
specmicp::AdimensionalSystemConstraints constraints(total_concentration);
constraints.disable_conservation_water();
constraints.enable_surface_model(1.23456);
//constraints.total_concentrations(2) = 0;
std::shared_ptr<specmicp::AdimensionalSystem> ptrsystem =
std::make_shared<specmicp::AdimensionalSystem>(the_database, constraints);
specmicp::AdimensionalSystemSolver solver(the_database, constraints);
specmicp::AdimensionalSystemPCFM pcfm_solver(ptrsystem);
specmicp::Vector x;
solver.initialise_variables(x, 1.0, -3.0, 0.0);
specmicp::PCFMReturnCode retcode = pcfm_solver.solve(x);
REQUIRE(retcode == specmicp::PCFMReturnCode::Success);
}
}
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