print_results.c

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/* src/print_results.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.
 */

void print_system_information ()
{
  printf ("System Initial Information\n");
  printf ("  System temperature (K)  :  %lf\n", system_T);
  printf ("  System pressure    (Kpa):  %lf\n", system_P);
  printf ("  Total components   (mol):\n");
  
  int i;
  for (i = 0; i < total_comp_num; i ++)
    {
      printf ("    %s\t%e\n", components[i].element_symbol, total_components[i]);
    }

  printf ("  Total phase number      :  %d\n\n", total_phase_num);
}

void print_equilibrium_information ()
{
  printf ("System Equilibrium Information\n");
  
  double T = system_T;
  double P = system_P;
  int species_num_index = 0;

  int i;
  for (i = 0; i < gas_phase_num; i ++)
    {
      printf ("  GAS %d\n", i+1);
      printf ("    %-16s\t%s\t%s\n", "S", "Z", "n(mol)");

      int j;
      double ngi[phases.gas[i].species_num];

      for (j = 0; j < phases.gas[i].species_num; j++)
    {
      ngi[j] = n_eq[j + species_num_index];
    }

      for (j = 0; j < phases.gas[i].species_num; j ++)
    {
      printf ("    %-16s\t%-+d\t%e\n",
          phases.gas[i].gas_species[j].species_symbol,
          phases.gas[i].gas_species[j].charge,
          ngi[j]);

      species_num_index ++;
    }
    }

  for (i = 0; i < aqueous_phase_num; i ++)
    {
      printf ("  LIQUID %d\n", i+1);
      printf ("    %-16s\t%s\t%s\t\t%s\t%s\t\t%s\t\t%s\n", 
          "S", "Z", "n(mol)", "m(mol/kgw)", "x", "a", "r");

      int j, k;
      double naqi[phases.aqueous[i].species_num];
      double sum_naqi = 0;

      for (k = 0; k < phases.aqueous[i].species_num; k ++)
    {
      if (phases.aqueous[i].aqueous_species[k].charge == 0 && 
          strcmp (phases.aqueous[i].aqueous_species[k].species_symbol, WATER_SYMBOL) == 0)
        {
          break;
        }
    }

      for (j = 0; j < phases.aqueous[i].species_num; j++)
    {
      naqi[j] = n_eq[j + species_num_index];
      sum_naqi += naqi[j];
    }

      for (j = 0; j < phases.aqueous[i].species_num; j ++)
    {
      double aj = psc_a (phases.aqueous[i], j, naqi, T, P);
      double rj = psc_r (phases.aqueous[i], j, naqi, T, P);

      printf ("    %-16s\t%-+d\t%e\t%e\t%e\t%e\t%e\n",
          phases.aqueous[i].aqueous_species[j].species_symbol,
          phases.aqueous[i].aqueous_species[j].charge,
          naqi[j], naqi[j]/naqi[k]*55.51, naqi[j]/sum_naqi, aj, rj);

      species_num_index ++;
    }
    }

  for (i = 0; i < solid_phase_num; i ++)
    {
      printf ("  SOLID %d\n", i+1);
      printf ("    %-30s\t%s\t%s\n", "S", "Z", "n(mol)");

      int j;
      double nsi[phases.solids[i].species_num];

      for (j = 0; j < phases.solids[i].species_num; j++)
    {
      nsi[j] = n_eq[j + species_num_index];
    }

      for (j = 0; j < phases.solids[i].species_num; j ++)
    {
      printf ("    %-30s\t%-+d\t%e\n",
          phases.solids[i].solid_species[j].species_symbol,
          phases.solids[i].solid_species[j].charge,
          nsi[j]);

      species_num_index ++;
    }
    }

  for (i = 0; i < solidsolution_phase_num; i ++)
    {
      printf ("  SOLIDSOLUTION %d\n", i+1);
      printf ("    %-30s\t%s\t%s\t\t%s\n", "S", "Z", "n(mol)", "a");

      int j;
      double nssi[phases.solidsolution[i].species_num];

      for (j = 0; j < phases.solidsolution[i].species_num; j++)
    {
      nssi[j] = n_eq[j + species_num_index];
    }

      for (j = 0; j < phases.solidsolution[i].species_num; j ++)
    {
      double aj = rkg_ai (phases.solidsolution[i], j, nssi, T, P);

      printf ("    %-30s\t%-+d\t%e\t%e\n",
          phases.solidsolution[i].solidsolution_species[j].species_symbol,
          phases.solidsolution[i].solidsolution_species[j].charge,
          nssi[j], aj);

      species_num_index ++;
    }
    }
}

void print_results ()
{
  printf ("++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n");

  print_system_information ();
  print_equilibrium_information ();

  printf("\n  Total Gibbs energy in equilibrium (kJ): %e\n", gibbs_eq);

  printf ("++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++\n");
}