CreateOutput.cpp
/**
* \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 <algorithm>
#include <numeric>
#include "AqueousSolution.h"
#include "ChemicalSystem.h"
#include "KineticReactant.h"
#include "UserPunch.h"
namespace ChemistryLib
{
namespace PhreeqcIOData
{
std::unique_ptr<Output> createOutput(
ChemicalSystem const& chemical_system,
std::unique_ptr<UserPunch> 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<OutputItem> 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<int> 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<Output>(std::move(basic_output_setups),
std::move(accepted_items),
std::move(dropped_item_ids));
}
} // namespace PhreeqcIOData
} // namespace ChemistryLib