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https://git.gfz-potsdam.de/naaice/iphreeqc.git
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123 lines
3.3 KiB
C++
123 lines
3.3 KiB
C++
#include <algorithm>
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#include <cstddef>
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#include <cstdio>
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#include <iomanip>
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#include <linux/limits.h>
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#include <stdlib.h>
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#include <string>
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#include <unistd.h>
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#include <vector>
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#include <wordexp.h>
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#include "POETInit.hpp"
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#include "PhreeqcEngine.hpp"
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#include "PhreeqcInit.hpp"
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static std::string readFile(const std::string &path) {
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std::string string_rpath(PATH_MAX, '\0');
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if (realpath(path.c_str(), string_rpath.data()) == nullptr) {
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throw std::runtime_error("Failed to resolve the realpath to file " + path);
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}
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std::ifstream file(string_rpath);
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if (!file.is_open()) {
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throw std::runtime_error("Failed to open file: " + path);
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}
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std::stringstream buffer;
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buffer << file.rdbuf();
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return buffer.str();
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}
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void printVectorsAsTable(const std::vector<std::string> &names,
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const std::vector<double> &values) {
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if (names.size() != values.size()) {
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std::cerr << "Error: Vectors are not of the same length." << std::endl;
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return;
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}
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std::cout << std::left << std::setw(20) << "Name" << std::setw(20) << "Value"
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<< std::endl;
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std::cout << std::string(40, '-') << std::endl;
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for (std::size_t i = 0; i < names.size(); ++i) {
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std::cout << std::left << std::setw(20) << names[i] << std::setw(20)
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<< values[i] << std::endl;
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}
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}
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template <class T> void printVector(const std::vector<T> &vec) {
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for (const auto &elem : vec) {
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std::cout << elem << " ";
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}
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std::cout << std::endl;
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}
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int main(int argc, char *argv[]) {
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if (argc < 3) {
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std::cout << "Two args needed, PHREEQC script and database" << std::endl;
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return 1;
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}
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const std::string &script = argv[1];
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const std::string &database = argv[2];
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wordexp_t exp_result;
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std::cout << "Reading script from file " << script << " using database "
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<< database << std::endl;
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// expand the script and database path
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const std::string read_script = readFile(script);
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const std::string read_database = readFile(database);
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// initialize the module instance "ipqcmod"
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PhreeqcInit ipqcmod(read_database, read_script);
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// allocate tabular data
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PhreeqcInit::PhreeqcMat pqc_mat = ipqcmod.getPhreeqcMat();
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// for (std::size_t i = 0; i < nrows; ++i) {
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auto pure_names = ipqcmod.getEquilibriumNames(pqc_mat.ids[0]);
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auto totals_names = ipqcmod.getSolutionNames(pqc_mat.ids[0]);
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POETConfig MyConfig;
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MyConfig.database = read_database;
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MyConfig.input_script = read_script;
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MyConfig.cell = POETInitCell{
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// H, O and charge need to be removed. I'm not sure why I did it this way.
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std::vector<std::string>(totals_names.begin() + 3, totals_names.end()),
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{},
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{},
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{},
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pure_names,
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{},
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{}};
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std::vector<std::string> full_names = {"ID"};
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full_names.insert(full_names.end(), pqc_mat.names.begin(),
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pqc_mat.names.end());
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PhreeqcEngine MyEngine(MyConfig);
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std::vector<double> NewInp = pqc_mat.values[0];
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NewInp.insert(NewInp.begin(), 1);
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std::cout << "Before running the cell:\n";
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printVectorsAsTable(full_names, NewInp);
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// std::for_each(NewInp.begin()+3, NewInp.end(),
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// [](double a) { return a * 0.8;});
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NewInp[7] += 0.2; // Cl
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NewInp[9] += 0.2; // Na
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MyEngine.runCell(NewInp, 200);
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std::cout << "\n\nAfter running the cell:\n";
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printVectorsAsTable(full_names, NewInp);
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return 0;
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}
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