load_exp.c

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/* src/load_exp.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.
 */

extern bool load_exp (char *exp)
{
  FILE *exp_fp;

  if ((exp_fp = fopen (exp, "r")) == NULL)
    {
      printf ("Open Experimental Data File Error!!!\n");
      return false;
    }
  else
    {
      int i, j, k;
      int rv;

      // load water activity data
      rv = fscanf (exp_fp, "%d\n", &total_exp_aw_num);
      if (rv != 1) 
    {
      printf ("Load Experimental Data File Error!!!\n");
      exit (1);
    }

      printf ("%d\n", total_exp_aw_num);

      expaw = (EXPAW *)malloc (sizeof (EXPAW) * total_exp_aw_num);

      for (i = 0; i < total_exp_aw_num; i ++)
    {
      rv = fscanf (exp_fp, "%lf\t%lf", &expaw[i].T, &expaw[i].P);
      if (rv != 2) 
        {
          printf ("Load Experimental Data File Error!!!\n");
          exit (1);
        }

      printf ("%lf\t%lf\t", expaw[i].T, expaw[i].P);

      expaw[i].component = (double *) malloc(sizeof (double) * total_comp_num);

      for (j = 0; j < total_comp_num; j++)
        {
          rv = fscanf (exp_fp, "\t%lf", &expaw[i].component[j]);

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

          printf ("%lf\t", expaw[i].component[j]);
        }

      rv = fscanf (exp_fp, "\t%d\t%lf\t%lf\n", &expaw[i].index, &expaw[i].value, &expaw[i].sigma);
      if (rv != 3) 
        {
          printf ("Load Experimental Data File Error!!!\n");
          exit (1);
        }

      printf ("%d\t%lf\t%lf\n", expaw[i].index, expaw[i].value, expaw[i].sigma);
    }

      // load pH data
      rv = fscanf (exp_fp, "%d\n", &total_exp_ph_num);
      if (rv != 1) 
    {
      printf ("Load Experimental Data File Error!!!\n");
      exit (1);
    }

      printf ("%d\n", total_exp_ph_num);

      expph = (EXPPH *)malloc (sizeof (EXPPH) * total_exp_ph_num);

      for (i = 0; i < total_exp_ph_num; i ++)
    {
      rv = fscanf (exp_fp, "%lf\t%lf", &expph[i].T, &expph[i].P);
      if (rv != 2) 
        {
          printf ("Load Experimental Data File Error!!!\n");
          exit (1);
        }

      printf ("%lf\t%lf\t", expph[i].T, expph[i].P);

      expph[i].component = (double *) malloc(sizeof (double) * total_comp_num);

      for (j = 0; j < total_comp_num; j++)
        {
          rv = fscanf (exp_fp, "\t%lf", &expph[i].component[j]);

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

          printf ("%lf\t", expph[i].component[j]);
        }

      rv = fscanf (exp_fp, "\t%d\t%lf\t%lf\n", &expph[i].index, &expph[i].value, &expph[i].sigma);
      if (rv != 3) 
        {
          printf ("Load Experimental Data File Error!!!\n");
          exit (1);
        }

      printf ("%d\t%lf\t%lf\n", expph[i].index, expph[i].value, expph[i].sigma);
    }

      // load solubility data
      rv = fscanf (exp_fp, "%d\n", &total_exp_sol_num);
      if (rv != 1) 
    {
      printf ("Load Experimental Data File Error!!!\n");
      exit (1);
    }

      printf ("%d\n", total_exp_sol_num);

      expsol = (EXPSOL *)malloc (sizeof (EXPSOL) * total_exp_sol_num);


      for (i = 0; i < total_exp_sol_num; i ++)
    {
      rv = fscanf (exp_fp, "%lf\t%lf", &expsol[i].T, &expsol[i].P);
      if (rv != 2) 
        {
          printf ("Load Experimental Data File Error!!!\n");
          exit (1);
        }

      printf ("%lf\t%lf\t", expsol[i].T, expsol[i].P);

      expsol[i].component = (double *) malloc(sizeof (double) * total_comp_num);

      for (j = 0; j < total_comp_num; j++)
        {
          rv = fscanf (exp_fp, "\t%lf", &expsol[i].component[j]);

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

          printf ("%lf\t", expsol[i].component[j]);
        }

      rv = fscanf (exp_fp, "\t%d", &expsol[i].index);
      if (rv != 1) 
        {
          printf ("Load Experimental Data File Error!!!\n");
          exit (1);
        }
      printf ("%d\t", expsol[i].index);

      expsol[i].species = (double *) malloc(sizeof (double) * phases.aqueous[expsol[i].index].species_num);
      for (j = 0; j < phases.aqueous[expsol[i].index].species_num; j++)
        {
          rv = fscanf (exp_fp, "\t%lf", &expsol[i].species[j]);

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

          printf ("%lf\t", expsol[i].species[j]);
        }

      rv = fscanf (exp_fp, "\t%lf\t%lf\n", &expsol[i].lnk, &expsol[i].sigma);
      if (rv != 2) 
        {
          printf ("Load Experimental Data File Error!!!\n");
          exit (1);
        }
      printf ("%lf\t%lf\n", expsol[i].lnk, expsol[i].sigma);
    }
    }

  return true;
}