/** * \file * \copyright * Copyright (c) 2012-2021, OpenGeoSys Community (http://www.opengeosys.org) * Distributed under a Modified BSD License. * See accompanying file LICENSE.txt or * http://www.opengeosys.org/project/license * */ #include "CreateOutput.h" #include #include #include "AqueousSolution.h" #include "ChemicalSystem.h" #include "KineticReactant.h" #include "UserPunch.h" namespace ChemistryLib { namespace PhreeqcIOData { std::unique_ptr createOutput( ChemicalSystem const& chemical_system, std::unique_ptr const& user_punch, bool const use_high_precision, std::string const& project_file_name) { auto const& components = chemical_system.aqueous_solution->components; auto const& equilibrium_reactants = chemical_system.equilibrium_reactants; auto const& kinetic_reactants = chemical_system.kinetic_reactants; // Mark which phreeqc output items will be held. std::vector accepted_items{{"pH", ItemType::pH}, {"pe", ItemType::pe}}; auto accepted_item = [](auto const& item) { return OutputItem(item.name, item.item_type); }; std::transform(components.begin(), components.end(), std::back_inserter(accepted_items), accepted_item); std::transform(equilibrium_reactants.begin(), equilibrium_reactants.end(), std::back_inserter(accepted_items), accepted_item); for (auto const& kinetic_reactant : kinetic_reactants) { if (kinetic_reactant.fix_amount) { continue; } accepted_items.emplace_back(kinetic_reactant.name, kinetic_reactant.item_type); } if (user_punch) { auto const& secondary_variables = user_punch->secondary_variables; accepted_items.reserve(accepted_items.size() + secondary_variables.size()); std::transform(secondary_variables.begin(), secondary_variables.end(), std::back_inserter(accepted_items), accepted_item); } // Record ids of which phreeqc output items will be dropped. BasicOutputSetups basic_output_setups(project_file_name, use_high_precision); auto const num_dropped_basic_items = basic_output_setups.getNumberOfDroppedItems(); std::vector dropped_item_ids(num_dropped_basic_items); std::iota(dropped_item_ids.begin(), dropped_item_ids.end(), 0); auto const num_dvalue_equilibrium_reactants = equilibrium_reactants.size(); auto const num_dvalue_kinetic_reactants = kinetic_reactants.size(); int const num_dvalue_items = num_dvalue_equilibrium_reactants + num_dvalue_kinetic_reactants; auto const num_basic_items = basic_output_setups.getNumberOfItemsInDisplay(); auto const num_components = components.size(); auto dvalue_item_id = num_basic_items + num_components + 1; for (int i = 0; i < num_dvalue_items; ++i) { dropped_item_ids.push_back(dvalue_item_id); dvalue_item_id += 2; } return std::make_unique(std::move(basic_output_setups), std::move(accepted_items), std::move(dropped_item_ids)); } } // namespace PhreeqcIOData } // namespace ChemistryLib