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109 lines
3.3 KiB
C++
109 lines
3.3 KiB
C++
// Time-stamp: "Last modified 2025-08-01 10:54:30 delucia"
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#include <iostream>
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#include <iomanip>
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#include <linux/limits.h>
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#include <sstream>
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#include <fstream>
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#include <algorithm>
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#include <iterator>
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#include <vector>
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#include <string>
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#include <memory>
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#include <cmath>
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#include "PhreeqcMatrix.hpp"
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#include "PhreeqcEngine.hpp"
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#include "PhreeqcRunner.hpp"
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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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// pretty print a vector, standard implementation from stackoverflow
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template<typename T>
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std::ostream & operator<<(std::ostream & os, std::vector<T> vec)
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{
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os << "{ ";
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std::copy(vec.begin(), vec.end(), std::ostream_iterator<T>(os, ", "));
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os << " }";
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return os;
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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 << "::" << argv[0] << ": two args needed, script and database\n";
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return 1;
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}
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////// INITIALISATION
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// read Script and Database and put it in a std::string
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auto script = readFile(argv[1]);
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auto db = readFile(argv[2]);
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// Create the matrix directly from database and init script
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std::cout << ":: Creating a PhreeqcMatrix with valence states and H(0)/O(0) \n";
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PhreeqcMatrix pqc_mat1(db, script, true, true);
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// How many different SOLUTIONS ("CELLS") are defined in the script?
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const auto ids = pqc_mat1.getIds();
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int n = ids.size();
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std::cout << ":: Found " << n << " distinct PHREEQC problems \n";
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std::cout << ":: getSolutionsNames(): the common solutes across all problems: \n";
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const auto solutes1 = pqc_mat1.getSolutionNames();
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std::cout << solutes1 << "\n";
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// auto expmat = pqc_mat1.get();
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auto allvars = pqc_mat1.get().names;
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std::cout << ":: pqc_mat1.get().names (all names in the PhreeqcMatrix): \n";
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std::cout << allvars << "\n\n";
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std::cout << "\n-- Now the new getMatrix*() --\n\n";
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auto transported = pqc_mat1.getMatrixTransported();
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std::cout << ":: pqc_mat1.getMatrixTransported(): \n";
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std::cout << transported << "\n\n";
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auto MatNamesKin = pqc_mat1.getMatrixKinetics();
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std::cout << ":: pqc_mat1.getMatrixKinetics(): \n";
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std::cout << MatNamesKin << "\n\n";
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auto MatNamesEqui = pqc_mat1.getMatrixEquilibrium();
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std::cout << ":: pqc_mat1.getMatrixEquilibrium(): \n";
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std::cout << MatNamesEqui << "\n\n";
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auto outonly = pqc_mat1.getMatrixOutOnly();
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std::cout << ":: pqc_mat1.getMatrixOutOnly(): \n";
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std::cout << outonly << "\n\n";
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auto selout = pqc_mat1.getSelectedOutputNames();
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std::cout << ":: pqc_mat1.getSelectedOutputNames(): \n";
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std::cout << selout << "\n\n";
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return 0;
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}
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// Oneliner for rz-vm278 relative to iphreeqc/poet/test!!
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// g++ testGolemRunner.cpp -o testG -Wall -I../../poet/include -I../../src -I../../src/phreeqcpp -I../../src/phreeqcpp/common -I../../src/phreeqcpp/PhreeqcKeywords -lIPhreeqc -lIPhreeqcPOET -L../../bbuild/ -L../../bbuild/poet
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