sim_process.c

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/* src/sim_process.c
 *
 * Copyright (C) 2011-2018 Dongdong Li
 *
 * This program is free software; you can redistribute it and/or modify
 * it under the terms of the GNU General Public License as published by
 * the Free Software Foundataion; either version 3 of the License, or (at
 * your option) any later version.
 *
 * This program is distributed in the hope that it will be useful, but
 * WITHOUT ANY WARRANTY; without even the implied warranty of
 * MERCHANTABLITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU
 * General Public License for more details.
 *
 * You should have received a copy of the GNU General Public License
 * along with this program; if not, write to the Free Software
 * Foundation, Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301, USA.
 */

/* do once equilibrium calculation */
static void do_equilibrium ()
{
  gem_ipopt ();

  if (successed)
    {
      print_results ();
    }
}

/* do evaporation calculation  */
static void do_evaporation (double *initial_components, double *moved_components, double *final_components)
{
  int i;
  for (i = 0; i < total_comp_num; i++)
    {
      total_components[i] = initial_components[i];
    }

  bool Is_True = TRUE;
  while (Is_True)
    {
      do_equilibrium ();

      int i;
      for (i = 0; i < total_comp_num; i++)
    {
      total_components[i] -= moved_components[i];
    }

      if (total_components[0] <= 0 || total_components[0] <= final_components[0]) {Is_True = FALSE; break;}
    }
}

/* do freezing calculation  */
static void do_freezing (double iniT, double stepT, double finT)
{
  system_T = iniT;

  if (system_T <= finT)
    {
      printf ("invalid temperature interval\n");
      exit (0);    
    }

  while (system_T > finT)
    {
      do_equilibrium ();
      system_T -= stepT;
    }
}

/* do heating calculation  */
static void do_heating (double iniT, double stepT, double finT)
{
  system_T = iniT;

  if (system_T >= finT)
    {
      printf ("invalid temperature interval\n");
      exit (0);    
    }

  while (system_T < finT)
    {
      do_equilibrium ();
      system_T += stepT;
    }
}

/* do mixing calculation */
static void do_mixing (double *total_components_1, double *total_components_2, 
                double system_charge_1, double system_charge_2)
{
  int i;
  for (i = 0; i < total_comp_num; i++)
    {
      total_components[i] = total_components_1[i] + total_components_2[i];
    }

  system_charge = system_charge_1 + system_charge_2;

  do_equilibrium ();
}

/* do simulation */
extern void simulate (char *file_name)
{
  FILE *fp;
  int i, j;
  int rv;

  total_components = (double *)malloc(sizeof (double) * total_comp_num);

  if ((fp = fopen (file_name, "r")) == NULL)
    {
      printf ("Open Input File Error!!!\n");
      exit (1);
    }

  char process[64];

  if (fscanf (fp, "%s\n", process) != 1)
    {
      printf ("invalid input file\n");
      exit (0);
    }

  else
    {
      for (j = 0; j < 5; j ++)
    {
      if(strcmp(process, PROCESS[j]) == 0)
        break;
    }

      switch (j)
    {
    case 0: // EQUILIBRIUM
      {
        rv = fscanf (fp, "%lf\n", &system_T);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_P);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_charge);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &total_components[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        do_equilibrium ();

        break;
      }

    case 1: // EVAPORATION
      {
        rv = fscanf (fp, "%lf\n", &system_T);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_P);
        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_charge);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        double *initial_components = (double *)malloc(sizeof (double) * total_comp_num);
        double *moved_components = (double *)malloc(sizeof (double) * total_comp_num);
        double *final_components = (double *)malloc(sizeof (double) * total_comp_num);

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &initial_components[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &moved_components[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &final_components[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        do_evaporation (initial_components, moved_components, final_components);

        break;
      }

    case 2: // FREEZING
      {
        double initial_T, decreased_T, final_T;

        rv = fscanf (fp, "%lf\t%lf\t%lf\n", &initial_T, &decreased_T, &final_T);

        if (rv != 3) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_P);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_charge);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &total_components[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        do_freezing (initial_T, decreased_T, final_T);

        break;
      }

    case 3: // HEATING
      {
        double initial_T, increased_T, final_T;

        rv = fscanf (fp, "%lf\t%lf\t%lf\n", &initial_T, &increased_T, &final_T);

        if (rv != 3) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_P);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_charge);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &total_components[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        do_heating (initial_T, increased_T, final_T);

        break;
      }

    case 4: // MIXING
      {
        rv = fscanf (fp, "%lf\n", &system_T);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        rv = fscanf (fp, "%lf\n", &system_P);
        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        double system_charge_1;
        double system_charge_2;
        double *total_components_1 = (double *)malloc(sizeof (double) * total_comp_num);
        double *total_components_2 = (double *)malloc(sizeof (double) * total_comp_num);

        rv = fscanf (fp, "%lf\n", &system_charge_1);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &total_components_1[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        rv = fscanf (fp, "%lf\n", &system_charge_2);

        if (rv != 1) 
          {
        printf ("Load Input File Error!!!\n");
        exit (1);
          }

        for (i = 0; i < total_comp_num; i++)
          {
        rv = fscanf (fp, "\t%lf", &total_components_2[i]);

        if (rv != 1) 
          {
            printf ("Load Input File Error!!!\n");
            exit (1);
          }
          }

        do_mixing (total_components_1, total_components_2, system_charge_1, system_charge_2);

        break;
      }
    }
    }
}