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Selfcontained input in app/ipqEngine

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Marco De Lucia 2024-09-10 17:29:52 +02:00 committed by Max Lübke
parent d30a5e044c
commit e0edfb43ea
1 changed files with 26 additions and 9 deletions
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35
app/ipqEngine.cpp
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@ -13,6 +13,7 @@
#include "PhreeqcEngine.hpp" #include "PhreeqcEngine.hpp"
#include "PhreeqcInit.hpp" #include "PhreeqcInit.hpp"
static std::string readFile(const std::string &path) { static std::string readFile(const std::string &path) {
std::string string_rpath(PATH_MAX, '\0'); std::string string_rpath(PATH_MAX, '\0');
@ -57,26 +58,42 @@ template <class T> void printVector(const std::vector<T> &vec) {
std::cout << std::endl; std::cout << std::endl;
} }
static std::string TestInput = R"(SOLUTION 1
units mol/kgw
temp 25
Ca 0.1
Mg 0.1
Cl 0.5 charge
Na 0.1
PURE 1
Calcite 0.0 1
Dolomite 0.0 0
## RUN_CELLS
## -cells 1
END)";
int main(int argc, char *argv[]) { int main(int argc, char *argv[]) {
if (argc < 3) { if (argc < 2) {
std::cout << "Two args needed, PHREEQC script and database" << std::endl; std::cout << "PHREEQC database needed as argument" << std::endl;
return 1; return 1;
} }
const std::string &script = argv[1]; const std::string &database = argv[1];
const std::string &database = argv[2];
wordexp_t exp_result; wordexp_t exp_result;
std::cout << "Reading script from file " << script << " using database " // std::cout << "Reading script from file " << script << " using database "
<< database << std::endl; // << database << std::endl;
// expand the script and database path // expand the script and database path
const std::string read_script = readFile(script); // const std::string read_script = readFile(script);
const std::string read_database = readFile(database); const std::string read_database = readFile(database);
// initialize the module instance "ipqcmod" // initialize the module instance "ipqcmod"
PhreeqcInit ipqcmod(read_database, read_script); PhreeqcInit ipqcmod(read_database, TestInput);
// allocate tabular data // allocate tabular data
PhreeqcInit::PhreeqcMat pqc_mat = ipqcmod.getPhreeqcMat(); PhreeqcInit::PhreeqcMat pqc_mat = ipqcmod.getPhreeqcMat();
@ -87,7 +104,7 @@ int main(int argc, char *argv[]) {
POETConfig MyConfig; POETConfig MyConfig;
MyConfig.database = read_database; MyConfig.database = read_database;
MyConfig.input_script = read_script; MyConfig.input_script = TestInput;
MyConfig.cell = POETInitCell{ MyConfig.cell = POETInitCell{
// H, O and charge need to be removed. I'm not sure why I did it this way. // H, O and charge need to be removed. I'm not sure why I did it this way.
std::vector<std::string>(totals_names.begin() + 3, totals_names.end()), std::vector<std::string>(totals_names.begin() + 3, totals_names.end()),