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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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111 lines
3.1 KiB
C++
111 lines
3.1 KiB
C++
/*
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* This project is subject to the original PHREEQC license. `litephreeqc` is a
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* version of the PHREEQC code that has been modified to be used as a library.
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*
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* It adds a C++ interface on top of the original PHREEQC code, with small
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* changes to the original code base.
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*
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* Authors of Modifications:
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* - Max Luebke (mluebke@uni-potsdam.de) - University of Potsdam
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* - Marco De Lucia (delucia@gfz.de) - GFZ Helmholz Centre for Geosciences
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*
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*/
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#include "SolutionWrapper.hpp"
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#include "NameDouble.h"
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#include <set>
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#include <vector>
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SolutionWrapper::SolutionWrapper(
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cxxSolution *soln, const std::vector<std::string> &_solution_order,
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bool with_redox)
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: solution(soln), solution_order(_solution_order.begin() + NUM_ESSENTIALS,
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_solution_order.end()),
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_with_redox(with_redox) {
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this->num_elements = _solution_order.size();
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auto &totals = solution->Get_totals();
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}
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void SolutionWrapper::get(std::span<LDBLE> &data) const {
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data[0] = solution->Get_total_h();
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data[1] = solution->Get_total_o();
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data[2] = solution->Get_cb();
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data[3] = solution->Get_tc();
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data[4] = solution->Get_patm();
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data[5] = solution->Get_soln_vol();
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data[6] = solution->Get_ph();
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data[7] = solution->Get_pe();
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data[8] = solution->Get_mass_water();
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const cxxNameDouble &totals =
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(_with_redox ? solution->Get_totals()
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: solution->Get_totals().Simplify_redox());
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std::size_t i = NUM_ESSENTIALS;
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for (const auto &tot_name : solution_order) {
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auto it = totals.find(tot_name);
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if (it == totals.end()) {
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data[i++] = 0.0;
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continue;
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}
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data[i++] = it->second > 1e-25 ? it->second : 0.;
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}
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}
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void SolutionWrapper::set(const std::span<LDBLE> &data) {
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std::size_t i = NUM_ESSENTIALS;
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cxxNameDouble new_totals;
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const double &total_h = data[0];
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const double &total_o = data[1];
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const double &cb = data[2];
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const double &tc = data[3];
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const double &patm = data[4];
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const double &massh2o = data[5];
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for (const auto &tot_name : solution_order) {
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const double value = data[i++];
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if (value < 1E-25) {
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continue;
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}
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new_totals[tot_name] = value;
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}
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this->solution->Update(total_h, total_o, cb, tc, patm, massh2o,
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_with_redox ? new_totals
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: new_totals.Simplify_redox());
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}
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std::vector<std::string>
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SolutionWrapper::names(cxxSolution *solution, bool include_h0_o0,
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std::vector<std::string> &solution_order,
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bool with_redox) {
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std::vector<std::string> names;
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names.insert(names.end(), ESSENTIALS.begin(), ESSENTIALS.end());
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if (include_h0_o0) {
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names.push_back("H(0)");
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names.push_back("O(0)");
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}
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std::set<std::string> names_set;
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const cxxNameDouble &totals =
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(with_redox ? solution->Get_totals()
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: solution->Get_totals().Simplify_redox());
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for (const auto &[name, _] : totals) {
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// Skip redox states of H and O
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if (name == "H(0)" || name == "O(0)") {
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continue;
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}
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names_set.insert(name);
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}
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names.insert(names.end(), names_set.begin(), names_set.end());
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return names;
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}
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