mirror of
https://git.gfz-potsdam.de/naaice/iphreeqc.git
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chore: remove unused app directory
This commit is contained in:
Max Lübke
parent
054c1cb72e
commit
62a8f687a1
@ -471,7 +471,6 @@ if (STANDALONE_BUILD)
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endif()
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add_subdirectory(poet)
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# add_subdirectory(app)
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# get_cmake_property(_variableNames VARIABLES)
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# list (SORT _variableNames)
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@ -1,25 +0,0 @@
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## Time-stamp: "Last modified 2024-08-26 17:42:18 delucia"
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add_executable(ipqMain
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ipqMain.cpp
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)
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add_executable(ipqEngine
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ipqEngine.cpp
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)
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# add_library(IPhreeqcPOET ${PQC_POET_SRC})
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##target_link_libraries(IPhreeqcPOET PUBLIC IPhreeqc)
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target_include_directories(IPhreeqcPOET PUBLIC
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$<BUILD_INTERFACE:${CMAKE_CURRENT_SOURCE_DIR}/include>
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$<INSTALL_INTERFACE:include>
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PRIVATE src)
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target_link_libraries(ipqMain
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IPhreeqcPOET
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)
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target_link_libraries(ipqEngine
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IPhreeqcPOET
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)
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@ -1,140 +0,0 @@
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#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) << "Array Index" << std::setw(20)
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<< "Name" << std::setw(20) << "Value" << 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) << std::to_string(i)
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<< std::setw(20) << names[i] << std::setw(20) << values[i]
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<< 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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static std::string TestInput = R"(SOLUTION 1
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units mol/kgw
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temp 25
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Ca 0.1
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Mg 0.1
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Cl 0.5 charge
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Na 0.1
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PURE 1
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Calcite 0.0 1
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Dolomite 0.0 0
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## RUN_CELLS
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## -cells 1
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END)";
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int main(int argc, char *argv[]) {
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if (argc < 2) {
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std::cout << "PHREEQC database needed as argument" << std::endl;
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return 1;
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}
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const std::string &database = argv[1];
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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, TestInput);
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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 = TestInput;
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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[5] += 0.2; // Cl
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NewInp[7] += 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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@ -1,92 +0,0 @@
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// Time-stamp: "Last modified 2024-08-27 09:00:18 delucia"
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#include <cstddef>
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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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int main(int argc, char *argv[]) {
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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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const std::size_t ncols = pqc_mat.names.size();
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const std::size_t nrows = pqc_mat.values.size();
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std::cout << "Script contains " << nrows << " rows and " << ncols
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<< " columns" << std::endl;
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// pqc_mat.names.insert(pqc_mat.names.begin(), "ID");
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// Rcpp::NumericMatrix mat(nrows, ncols + 1);
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std::cout << std::endl << "Number of CELLS/SOLUTIONS: " << nrows << std::endl;
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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[i]);
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auto totals_names = ipqcmod.getSolutionNames(pqc_mat.ids[i]);
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std::cout << std::endl << "SOL " << pqc_mat.ids[i] << " - Pure phases : ";
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for (std::size_t j = 0; j < pure_names.size(); j++) {
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std::cout << pure_names[j] << ", ";
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}
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std::cout << std::endl << "SOL " << pqc_mat.ids[i] << " - Total concs: ";
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for (std::size_t j = 0; j < totals_names.size(); j++) {
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std::cout << totals_names[j] << ", ";
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}
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std::cout << std::endl;
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}
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// alternatively, use the pqc_mat object
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std::cout << std::endl << "Total pqc_mat: " << std::endl;
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for (std::size_t i = 0; i < nrows; ++i) {
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std::cout << "ID: " << pqc_mat.ids[i] << " - ";
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for (std::size_t j = 0; j < ncols; ++j) {
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std::cout << pqc_mat.names[j] << ": " << pqc_mat.values[i][j] << ", ";
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}
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std::cout << std::endl;
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}
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std::cout << std::endl;
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return 0;
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}
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1853
app/phreeqc.dat
1853
app/phreeqc.dat
File diff suppressed because it is too large
Load Diff
@ -1,13 +0,0 @@
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SOLUTION 1
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units mol/kgw
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temp 25
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Ca 0.1
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Mg 0.1
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Cl 0.5 charge
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Na 0.1
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PURE 1
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Calcite 0.0 1
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Dolomite 0.0 0
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## RUN_CELLS
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## -cells 1
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END
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