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111 lines
3.6 KiB
C++
111 lines
3.6 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 "PhreeqcRunner.hpp"
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#include "utils.hpp"
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#include <cmath>
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#include <cstddef>
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#include <gtest/gtest.h>
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#include <testInput.hpp>
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#include <vector>
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const std::string test_database = readFile(barite_test::database);
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const std::string test_script = readFile(barite_test::script);
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constexpr std::size_t num_cells = 10;
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POET_TEST(PhreeqcRunnerConstructor) {
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PhreeqcMatrix pqc_mat(test_database, test_script);
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EXPECT_NO_THROW(PhreeqcRunner tmp(pqc_mat));
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}
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POET_TEST(PhreeqcRunnerSimulation) {
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PhreeqcMatrix pqc_mat(test_database, test_script);
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const auto subsetted_pqc_mat = pqc_mat.subset({2, 3});
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PhreeqcRunner runner(subsetted_pqc_mat);
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const auto stl_mat = subsetted_pqc_mat.get();
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const auto matrix_values = stl_mat.values;
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const auto num_columns = stl_mat.names.size();
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std::vector<std::vector<double>> simulationInOut;
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for (std::size_t index = 0; index < num_cells; ++index) {
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if (index < static_cast<std::size_t>(num_cells / 2)) {
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simulationInOut.push_back(std::vector<double>(
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matrix_values.begin(), matrix_values.begin() + num_columns));
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} else {
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simulationInOut.push_back(std::vector<double>(
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matrix_values.begin() + num_columns, matrix_values.end()));
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}
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}
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EXPECT_NO_THROW(runner.run(simulationInOut, 100));
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constexpr std::size_t half_cells = num_cells / 2;
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constexpr int expected_value_first_half = 2;
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constexpr int expected_value_second_half = 3;
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for (std::size_t cell_index = 0; cell_index < simulationInOut.size();
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++cell_index) {
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const bool is_first_half = cell_index < half_cells;
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if (is_first_half) {
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EXPECT_EQ(simulationInOut[cell_index][0], expected_value_first_half);
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EXPECT_TRUE(std::isnan(simulationInOut[cell_index][14]));
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} else {
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EXPECT_EQ(simulationInOut[cell_index][0], expected_value_second_half);
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EXPECT_FALSE(std::isnan(simulationInOut[cell_index][14]));
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}
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EXPECT_NEAR(simulationInOut[cell_index][1], 111, 1);
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EXPECT_NEAR(simulationInOut[cell_index][2], 55, 1);
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}
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}
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POET_TEST(PhreeqcRunnerUnknownID) {
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PhreeqcMatrix pqc_mat(test_database, test_script);
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PhreeqcRunner runner(pqc_mat);
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std::vector<std::vector<double>> simulationInOut;
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for (std::size_t index = 0; index < num_cells; ++index) {
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simulationInOut.push_back(std::vector<double>(pqc_mat.get().names.size()));
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}
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simulationInOut[0][0] = 1000;
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EXPECT_THROW(runner.run(simulationInOut, 100), std::out_of_range);
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}
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POET_TEST(PhreeqcRunnerSimulationWithIgnoredCells) {
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PhreeqcMatrix pqc_mat(test_database, test_script);
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const auto subsetted_pqc_mat = pqc_mat.subset({2, 3});
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PhreeqcRunner runner(subsetted_pqc_mat);
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const auto stl_mat = subsetted_pqc_mat.get();
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const auto matrix_values = stl_mat.values;
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const auto num_columns = stl_mat.names.size();
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std::vector<double> second_line(matrix_values.begin() + num_columns,
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matrix_values.end());
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std::vector<std::vector<double>> simulationInOut;
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simulationInOut.push_back(second_line);
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EXPECT_NO_THROW(runner.run(simulationInOut, 10000, {0}));
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for (std::size_t i = 0; i < num_columns; ++i) {
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EXPECT_DOUBLE_EQ(simulationInOut[0][i], second_line[i]);
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}
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}
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