GGG/gillespie.cpp at master · YetAnotherTomek/GGG · GitHub

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//  ~~~~~~~~~~~~~~~~~~~~~~~~~
//  g i l l e s p i e . c p p
//  ~~~~~~~~~~~~~~~~~~~~~~~~~

//  ~~~~~~~~~~~~~~~~~~~~~~~~~~~~
//        T.R. Sokolowski
//        T.   Erdmann
//        2009 - 2012
// ~~~~~~~~~~~~~~~~~~~~~~~~~~~~~

#include <iostream>

#include "parameters.hpp"
#include "simulation.hpp"

using namespace std;

int main(int argc, char *argv[])
{
    if(argc != 2)
    {
        cerr << "You have to pass arguments to function main!" << endl;
        exit(EXIT_FAILURE);
    }

    // Create input parameter class and read the input.
    // In case of previous simulation interrupts, also read the tempfile.
    run_parameter input;
    input.read_filenames(argc, argv);
    input.read_parameter();
    input.read_temp_file();

    simulation sim(&input);

    switch(input.what_to_do)
    {
        case 0:

            /* In this mode, only a time-trajectory of the observables
               and an input and temp file for restarts is generated.
            */
            sim.mode = TRAJECTORY;
            sim.init(&input);

            sim.run(&input);

            sim.output_input_file(&input);
            sim.output_temp_file(&input);

            break;

        case 1:

            /* In this mode, also the accumulation of the observable moments
               is performed, processed and written out at the end of the sim.
            */
            sim.mode = AVERAGES;
            sim.init(&input);

            sim.run(&input);

            sim.output_input_file(&input);
            sim.output_temp_file(&input);

            // If this is the last interrupt, run the averaging.
            // Note that input.max_interrupts initially contains the number
            // of previous outputs.
            // This number is increased by sim.output_temp_file()
            if(input.interrupts>=input.max_interrupts){

                sim.calculate_thresholds(&input);
                sim.output_averages(&input);
            }

            break;

        case 2:

            /* In this mode, everything is calculated and written out,
               i.e. a time-trajectory of the observables is generated,
               the observable moments are accumulated and processed at
               the end and also the value of the FFS reaction coordinate
               is calculated at the end.
            */
            sim.mode = ALL;
            sim.init(&input);

            sim.run(&input);

            sim.output_input_file(&input);
            sim.output_temp_file(&input);

            // If this is the last interrupt, run the averaging.
            // Note that input.max_interrupts initially contains the number
            // of previous outputs.
            // This number is increased by sim.output_temp_file()
            if(input.interrupts>=input.max_interrupts){

                sim.calculate_thresholds(&input);
                sim.output_averages(&input);
            }

            cout.flush();

            break;

        default :
            cerr << "Don't know what_to_do. Select [0-2]!\n";

    }

    return(EXIT_SUCCESS);
}