Conceptual Models > Program coupling

IPHREEQC module - Empty string output

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halfonsog:
Hello everybody,
I have compiled IPHREEQC 3.8.6 on Debian 12. Compilation was well: no errors. I made a simple cpp testing program and it is running without issues, but program ends with empty output string when traying to calculate the pH.
Any help is highly appreciated.

cpp program code:

--- Code: ---#include <iostream>
#include <fstream>
#include "IPhreeqc.hpp"


int main() {
    // Create an IPHREEQC instance
    IPhreeqc iphreeqc;


    // Load the database
    if (iphreeqc.LoadDatabase("phreeqc.dat") != 0) {
        std::cerr << "Failed to load database: " << iphreeqc.GetErrorString() << std::endl;
        return 1;
    }
    std::cout << "Database loaded successfully." << std::endl;


    // Read the input file
    std::ifstream inputFile("input.txt");
    if (!inputFile) {
        std::cerr << "Failed to open input file." << std::endl;
        return 1;
    }
    std::string input((std::istreambuf_iterator<char>(inputFile)), std::istreambuf_iterator<char>());


    // Run the calculation
    iphreeqc.SetSelectedOutputStringOn(true);
    int c = iphreeqc.GetSelectedOutputStringLineCount();
    std::cout << "Number of selected output lines: " << c << std::endl;
    std::string ret;
    if (c >= 3)
    {
        ret = iphreeqc.GetSelectedOutputStringLine(2); // Assuming the pH value is on the third line
    }
    else if (c == 1)
    {
        ret = iphreeqc.GetSelectedOutputString();
    }
    else
    {
        ret = "NaN";
        std::cerr << "Unexpected number of output lines: " << c << std::endl;
    }


    std::cout << "Selected output:\n"  << ret << std::endl;


    return 0;
}

--- End code ---

input.text file:

--- Code: ---TITLE    pH Calculation - PhreeqC 3.8.6 - 2024

        SOLUTION_MASTER_SPECIES
        Ac      Ac-     0       Ac      59.041


        SOLUTION_SPECIES
        Ac- = Ac-
            log_k       0
            -gamma      4.5     0
        Ac- + H+ = HAc
            log_k       4.757
            delta_h     0.1136  kcal
            -analytical_expression  -18.67257   0.0076792   1500.65 6.50923 0   0


        GAS_PHASE 1
            fixed_pressure
            pressure 138.169257338
            temperature 78
            volume 1000
            CO2(g) 7.737478410927999
            H2S(g) 2.901554404098
            CH4(g) 127.53022452297398


        SOLUTION 1
            # Acetate being treated as Sodium Acetate
            density 1.05
            temp 78.00
            pH 7 charge
            units mg/L
            Na 648.4585225509829
            K 0
            Ca 0
            Mg 0
            Ba 0
            Sr 0
            Fe 0
            Cl 1000
            Ac 0
            SO4 0
            HCO3 0


        EQUILIBRIUM_PHASES 1


        SELECTED_OUTPUT
            -reset                false


        USER_PUNCH 1
            -headings pH
            -start
            10 PUNCH -1*Log10(ACT("H+"))
            -end
        END

--- End code ---

Output when program is run:
Database loaded successfully.
Number of selected output lines: 0
Unexpected number of output lines: 0
Selected output:
NaN

 

dlparkhurst:
You need either RunFile or RunString.

Look at examples/cpp/advect/advect.cpp or the documentation in doc/phreeqc3.chm or doc/html.

halfonsog:
Thank you very much for your catch!

Right! I've missed it on that one. I have corrected, recompiled and running with the same result :-(
I would expect some error that guides me to resolution, but no errors found.

Here you can see the updated code:

--- Code: ---#include <iostream>
#include <fstream>
#include "IPhreeqc.hpp"

int main() {
    // Create an IPHREEQC instance
    IPhreeqc iphreeqc;

    // Load the database
    if (iphreeqc.LoadDatabase("phreeqc.dat") != 0) {
        std::cerr << "Failed to load database: " << iphreeqc.GetErrorString() << std::endl;
        return 1;
    }
    std::cout << "Database loaded successfully." << std::endl;

    // Read the input file
    std::ifstream inputFile("input.txt");
    if (!inputFile) {
        std::cerr << "Failed to open input file." << std::endl;
        return 1;
    }
    std::string input((std::istreambuf_iterator<char>(inputFile)), std::istreambuf_iterator<char>());

    // Run the calculation
    if (iphreeqc.RunString(input.c_str()) != 0) {
        std::cerr << "Failed to run PHREEQC calculation: " << iphreeqc.GetErrorString() << std::endl;
        return 1;
    }
    std::cout << "PHREEQC calculation completed successfully." << std::endl;

    iphreeqc.SetSelectedOutputStringOn(true);
    int c = iphreeqc.GetSelectedOutputStringLineCount();
    std::cout << "Number of selected output lines: " << c << std::endl;
    std::string ret;
    if (c >= 3)
    {
        ret = iphreeqc.GetSelectedOutputStringLine(2); // Assuming the pH value is on the third line
    }
    else if (c == 1)
    {
        ret = iphreeqc.GetSelectedOutputString();
    }
    else
    {
        ret = "NaN";
        std::cerr << "Unexpected number of output lines: " << c << std::endl;
    }

    std::cout << "Selected output:\n"  << ret << std::endl;

    return 0;
}


--- End code ---

Maybe there is another way to check if library is well compiled and working.
Any help is very welcome

halfonsog:
Dear dlparkhurst,

Thank you for your input that make me to review all doc.
I've found the problem: the call to SetSelectedOutputStringOn(true) should be done before calling to RunString(data).

Now is working well :-)

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