dlp_print.c

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/* This file is part of the 'atomes' software
 
'atomes' is free software: you can redistribute it and/or modify it under the terms
of the GNU Affero General Public License as published by the Free Software Foundation,
either version 3 of the License, or (at your option) any later version.
 
'atomes' is distributed in the hope that it will be useful, but WITHOUT ANY WARRANTY;
without even the implied warranty of MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.
See the GNU General Public License for more details.
 
You should have received a copy of the GNU Affero General Public License along with 'atomes'.
If not, see <https://www.gnu.org/licenses/>
 
Copyright (C) 2022-2024 by CNRS and University of Strasbourg */
 
/*
* This file: 'dlp_print.c'
*
* Contains:
*
 
 - The functions to handle the output of the DL-POLY FIELD file
 - The functions to handle the output of the DL-POLY CONTROL file
 - The functions to handle the output of the DL-POLY CONFIG file
 - The functions to fill the structural element(s) tree models in the assistant
 
*
* List of functions:
 
  int get_num_struct_to_print (field_molecule * fmol, int sid);
  int get_pbc ();
 
  gboolean print_this_imp_inv (imp_inv * inv, int di, int a, int b, int c, int d);
  gboolean member_of_atom (field_atom* fat, int id);
  gboolean print_ana ();
 
  void print_field_prop (field_prop * pro, int st, field_molecule * mol);
  void print_field_struct (field_struct * stru, field_molecule * mol);
  void print_all_field_struct (field_molecule * mol, int str);
  void print_dlp_improper_inversion (int di, GtkTextBuffer * buf,  field_struct * dhii, int fi, GtkTreeStore * store, GtkTreeIter * iter);
  void print_dlp_dihedral (int dih, GtkTextBuffer * buf,  field_struct * dh, int fi, GtkTreeStore * store, GtkTreeIter * iter);
  void print_dlp_angle (int ai, GtkTextBuffer * buf,  field_struct * an, int fi, GtkTreeStore * store, GtkTreeIter * iter);
  void print_dlp_bond (int bi, GtkTextBuffer * buf,  field_struct * bd, int fi, GtkTreeStore * store, GtkTreeIter * iter);
  void print_dlp_rigid (GtkTextBuffer * buf, field_rigid * rig);
  void print_dlp_tet (GtkTextBuffer * buf, field_tethered * tet);
  void print_dlp_pmf (GtkTextBuffer * buf, field_pmf * pmf);
  void print_dlp_cons (GtkTextBuffer * buf, field_constraint * cons);
  void print_dlp_shell (GtkTextBuffer * buf, field_molecule * fmol, field_shell * shell);
  void print_dlp_atom (GtkTextBuffer * buf, int at, int numat);
  void print_dlp_molecule (GtkTextBuffer * buf, field_molecule * fmol);
  void print_dlp_body (GtkTextBuffer * buf, field_nth_body * body);
  void print_dlp_tersoff_cross (GtkTextBuffer * buf, field_nth_body * body_a, field_nth_body * body_b);
  void print_dlp_tersoff (GtkTextBuffer * buf, field_nth_body * body);
  void print_dlp_field (GtkTextBuffer * buf);
  void print_dlp_config (GtkTextBuffer * buf);
  void print_int (GtkTextBuffer * buf, int data);
  void print_control_int (GtkTextBuffer * buf, int data, gchar * info_a, gchar * info_b, gchar * key);
  void print_float (GtkTextBuffer * buf, double data);
  void print_control_float (GtkTextBuffer * buf, double data, gchar * info_a, gchar * info_b, gchar * key);
  void print_sci (GtkTextBuffer * buf, double data);
  void print_control_sci (GtkTextBuffer * buf, double data, gchar * info_a, gchar * info_b, gchar * key);
  void print_string (GtkTextBuffer * buf, gchar * string);
  void print_control_string (GtkTextBuffer * buf, gchar * string, gchar * info_a, gchar * info_b, gchar * key);
  void print_control_key (GtkTextBuffer * buf, gchar * info, gchar * key);
  void print_dlp_control (GtkTextBuffer * buf);
 
*/
 
#include "dlp_field.h"
#include "interface.h"
 
extern gboolean in_bond (int at, int bd[2]);
extern int get_num_vdw_max ();
extern gchar * get_body_element_name (field_nth_body * body, int aid, int nbd);
 
void print_field_prop (field_prop * pro, int st, field_molecule * mol)
{
  int i, j, k, u, v;
  field_atom* fat;
  j = struct_id(st+7);
#ifdef DEBUG
  int w;
  g_debug ("Prop - natomes= %d", j);
#endif
  for (i=0; i<j; i++)
  {
#ifdef DEBUG
    g_debug ("   at[%d]= %d", i, pro -> aid[i]);
#endif
    if (mol != NULL)
    {
      for (k=0; k< mol -> multi; k++)
      {
        u = mol -> atoms_id[pro -> aid[i]][k].a;
        v = mol -> atoms_id[pro -> aid[i]][k].b;
        fat = get_active_atom (mol -> id, u);
        if (v > fat -> num)
        {
#ifdef DEBUG
          g_debug ("********************** BIG BUG BIG BUG BIG BUG **********************");
          g_debug ("     TO CHEK::   multi= %d::   at.a= %d, at.b= %d", k, u, v);
          g_debug ("********************** BIG BUG BIG BUG BIG BUG **********************");
#endif
        }
        else
        {
#ifdef DEBUG
          w = fat -> list[v];
          g_debug ("        multi= %d::   at.a= %d, at.b= %d, real_id= %d", k, u, v, w);
#endif
        }
      }
    }
  }
 
#ifdef DEBUG
  g_debug ("Prop - key= %d", pro -> key);
  j = fvalues[activef][st][pro -> key];
  for (i=0; i<j; i++)
  {
    g_debug ("   val[%d]= %f", i, pro -> val[i]);
  }
  g_debug ("Prop - show= %d", pro -> show);
  g_debug ("Prop - use= %d", pro -> use);
#endif
}
 
void print_field_struct (field_struct * stru, field_molecule * mol)
{
#ifdef DEBUG
  int i;
  g_debug (" ");
  g_debug ("Struct - st= %d", stru -> st);
  g_debug ("Struct - id= %d", stru -> id);
  g_debug ("Struct - num= %d", stru -> num);
  g_debug ("Struct - av= %f", stru -> av);
  g_debug ("Struct - natomes= %d", struct_id(stru -> st+7));
  for (i=0; i<struct_id(stru -> st+7); i++)
  {
    g_debug ("   at[%d]= %d", i, stru -> aid[i]);
  }
  g_debug ("Default property:: ");
#endif
  print_field_prop (stru -> def, stru -> st, NULL);
  if (stru -> other != NULL)
  {
#ifdef DEBUG
    g_debug ("Other property(ies):: ");
#endif
    field_prop * tmp_pr;
    tmp_pr = stru -> other;
    print_field_prop (tmp_pr, stru -> st, mol);
    while (tmp_pr -> next != NULL)
    {
      print_field_prop (tmp_pr -> next, stru -> st, mol);
      tmp_pr = tmp_pr -> next;
    }
  }
}
 
void print_all_field_struct (field_molecule * mol, int str)
{
  int i;
  field_struct * tmp_s;
#ifdef DEBUG
  g_debug (" ");
  g_debug ("IN MOL:: %d", mol -> id);
  g_debug ("PRINTING STRUCT:: %d", str);
  g_debug ("Total Num of Struct %d:: NUM= %d", str, mol -> nstruct[str]);
#endif
  tmp_s = mol -> first_struct[str];
  for (i=0; i<mol -> nstruct[str]; i++)
  {
    print_field_struct (tmp_s, mol);
    if (tmp_s -> next != NULL) tmp_s = tmp_s -> next;
  }
#ifdef DEBUG
  g_debug ("END STRUCT :: %d", str);
#endif
}
 
typedef struct imp_inv imp_inv;
struct imp_inv
{
  int a;
  int b;
  int c;
  int d;
  imp_inv * next;
  imp_inv * prev;
};
 
gboolean print_this_imp_inv (imp_inv * inv, int di, int a, int b, int c, int d)
{
  if (! inv) return TRUE;
  while (inv)
  {
    if (di == 6)
    {
      if (inv -> a == a && inv -> d == d)
      {
        if (inv -> b == b && inv -> c == c) return FALSE;
        if (inv -> b == c && inv -> c == b) return FALSE;
      }
    }
    else
    {
      if (inv -> a == a && inv -> b == b) return FALSE;
      /*
      {
        if (inv -> b == b && inv -> c == d && inv -> d == c) return FALSE;
        if (inv -> b == c && inv -> c == b && inv -> d == d) return FALSE;
        if (inv -> b == c && inv -> c == d && inv -> d == b) return FALSE;
        if (inv -> b == d && inv -> c == b && inv -> d == c) return FALSE;
        if (inv -> b == d && inv -> c == c && inv -> d == b) return FALSE;
      }*/
    }
    inv = inv -> next;
  }
  return TRUE;
}
 
gboolean member_of_atom (field_atom* fat, int id)
{
  int i;
  for (i=0; i<tmp_fat -> num; i++)
  {
    if (tmp_fat -> list[i] == id) return TRUE;
  }
  return FALSE;
}
 
void print_dlp_improper_inversion (int di, GtkTextBuffer * buf, field_struct * dhii, int fi, GtkTreeStore * store, GtkTreeIter * iter)
{
  int a, b, c, d, e, i, j, k, l, m, n, o, p, q, r, s, t, u, v;
  gboolean show;
  gchar * stra, * strb, * strc, * strd, * stre, * strf, * strg;
  float w;
  GtkTreeIter di_level;
  int * ids = allocint(4);
  imp_inv * first_imp_inv = NULL;
  imp_inv * this_ii = NULL;
 
  for (i=0; i<tmp_fat -> num; i++)
  {
    j = tmp_fat -> list[i];
    if (tmp_proj -> atoms[0][j].coord[2] == fi)
    {
      if ((tmp_proj -> atoms[0][j].numv > 2 && di == 6) || (tmp_proj -> atoms[0][j].numv == 3 && di == 7))
      {
        a = ids[0] = tmp_fat -> list_id[i];
        for (k=0; k<tmp_proj -> atoms[0][j].numv; k++)
        {
          l = tmp_proj -> atoms[0][j].vois[k];
          if (tmp_proj -> atoms[0][l].faid == tmp_fbt -> id)
          {
            b = ids[1] = tmp_proj -> atoms[0][l].fid;
            for (m=0; m<tmp_proj -> atoms[0][j].numv; m++)
            {
              if (m != k)
              {
                n = tmp_proj -> atoms[0][j].vois[m];
                if (tmp_proj -> atoms[0][n].faid == tmp_fct -> id)
                {
                  c = ids[2] = tmp_proj -> atoms[0][n].fid;
                  for (o=0; o<tmp_proj -> atoms[0][j].numv; o++)
                  {
                    if (o != k && o != m)
                    {
                      p = tmp_proj -> atoms[0][j].vois[o];
                      if (tmp_proj -> atoms[0][p].faid == tmp_fdt -> id)
                      {
                        d = ids[3] = tmp_proj -> atoms[0][p].fid;
                        if (print_this_imp_inv(first_imp_inv, di, a, b, c, d))
                        {
                          if (! first_imp_inv)
                          {
                            first_imp_inv = g_malloc0 (sizeof*first_imp_inv);
                            this_ii = first_imp_inv;
                          }
                          else
                          {
                            this_ii -> next = g_malloc0 (sizeof*this_ii);
                            this_ii -> next -> prev = this_ii;
                            this_ii = this_ii -> next;
                          }
                          this_ii -> a = a;
                          this_ii -> b = b;
                          this_ii -> c = c;
                          this_ii -> d = d;
                          tmp_fprop = get_active_prop_using_atoms (dhii -> other, 4, ids);
                          if (tmp_fprop == NULL)
                          {
                            tmp_fprop = dhii -> def;
                            if (buf == NULL) show = FALSE;
                          }
                          else if (buf == NULL)
                          {
                            show = tmp_fprop -> show;
                          }
                          if (buf != NULL && tmp_fprop -> use)
                          {
                            if (di == 6)
                            {
                              stra = g_strdup_printf ("%4s\t%d\t%d\t%d\t%d",fkeysw[activef][di+2][tmp_fprop -> key], b+1, a+1, c+1, d+1);
                            }
                            else
                            {
                              stra = g_strdup_printf ("%4s\t%d\t%d\t%d\t%d",fkeysw[activef][di+2][tmp_fprop -> key], a+1, b+1, c+1, d+1);
                            }
                            print_info (stra, NULL, buf);
                            g_free (stra);
                            for (e=0; e<fvalues[activef][di+1][tmp_fprop -> key]; e++)
                            {
                              stra = g_strdup_printf ("\t%15.10f", tmp_fprop -> val[e]);
                              print_info (stra, NULL, buf);
                              g_free (stra);
                              if (e == 2)
                              {
                                // Print 1-4 electrostatic interaction scale factor
                                stra = g_strdup_printf ("\t%15.10f", 0.0);
                                print_info (stra, NULL, buf);
                                g_free (stra);
                                // Print 1-4 van der Waals interaction scale factor
                                stra = g_strdup_printf ("\t%15.10f", 0.0);
                                print_info (stra, NULL, buf);
                                g_free (stra);
                              }
                            }
                            print_info ("\n", NULL, buf);
                          }
                          else if (buf == NULL)
                          {
                            stra = g_strdup_printf ("%d", a+1);
                            strb = g_strdup_printf ("%d", b+1);
                            strc = g_strdup_printf ("%d", c+1);
                            strd = g_strdup_printf ("%d", d+1);
                            w = 0.0;
                            for (e=0; e<tmp_fmol -> multi; e++)
                            {
                              q = tmp_fmol -> atoms_id[a][e].a;
                              r = tmp_fmol -> atoms_id[a][e].b;
                              s = get_active_atom (tmp_fmol -> id, q) -> list[r];
                              q = tmp_fmol -> atoms_id[b][e].a;
                              r = tmp_fmol -> atoms_id[b][e].b;
                              t = get_active_atom (tmp_fmol -> id, q) -> list[r];
                              q = tmp_fmol -> atoms_id[c][e].a;
                              r = tmp_fmol -> atoms_id[c][e].b;
                              u = get_active_atom (tmp_fmol -> id, q) -> list[r];
                              q = tmp_fmol -> atoms_id[d][e].a;
                              r = tmp_fmol -> atoms_id[d][e].b;
                              v = get_active_atom (tmp_fmol -> id, q) -> list[r];
                              if (di == 6)
                              {
                                w += dihedral_3d (& tmp_proj -> cell, 0,
                                                  & tmp_proj -> atoms[0][t],
                                                  & tmp_proj -> atoms[0][u],
                                                  & tmp_proj -> atoms[0][s],
                                                  & tmp_proj -> atoms[0][v]).angle;
                              }
                              else
                              {
                                w += inversion_3d (& tmp_proj -> cell, 0,
                                                   & tmp_proj -> atoms[0][s],
                                                   & tmp_proj -> atoms[0][t],
                                                   & tmp_proj -> atoms[0][u],
                                                   & tmp_proj -> atoms[0][v]).angle;
                              }
                            }
 
                            w /= tmp_fmol -> multi;
                            stre = g_strdup_printf ("%.3f", w);
                            strf = g_strdup_printf ("%s (%s)", fnames[activef][di+2][tmp_fprop -> key], fkeysw[activef][di+2][tmp_fprop -> key]);
                            strg = parameters_info (di+1, tmp_fprop -> key, fvars_dihedral[activef][tmp_fprop -> key], tmp_fprop -> val);
                            gtk_tree_store_append (store, & di_level, iter);
                            gtk_tree_store_set (store, & di_level, 0, 0,
                                                                   1, stra,
                                                                   2, strb,
                                                                   3, strc,
                                                                   4, strd,
                                                                   5, 0,
                                                                   6, stre,
                                                                   7, show,
                                                                   8, tmp_fprop -> use,
                                                                   9, strf,
                                                                  10, strg,
                                                                  11, dhii -> id, -1);
                            g_free (stra);
                            g_free (strb);
                            g_free (strc);
                            g_free (strd);
                            g_free (stre);
                            g_free (strf);
                            g_free (strg);
                          }
                        }
                      }
                    }
                  }
                }
              }
            }
          }
        }
      }
    }
  }
  if (first_imp_inv)
  {
    this_ii = first_imp_inv;
    while (this_ii -> next)
    {
      this_ii = this_ii -> next;
      g_free (this_ii -> prev);
    }
    g_free (this_ii);
  }
  g_free (ids);
}
 
void print_dlp_dihedral (int dih, GtkTextBuffer * buf, field_struct * dh, int fi, GtkTreeStore * store, GtkTreeIter * iter)
{
  int a, b, c, d, e, f, g, h, i, j, k, l, m, n, o, p, q, r, s;
  gboolean show;
  gchar * stra, * strb, * strc, * strd, * stre, * strf, * strg;
  float v;
  GtkTreeIter di_level;
  gboolean same_atom = FALSE;
  gboolean * already_done;
  if (tmp_fat -> id == tmp_fdt -> id && tmp_fbt -> id && tmp_fct -> id)
  {
    same_atom = TRUE;
    already_done = allocbool (tmp_fmol -> mol -> natoms);
  }
  int * ids = allocint(4);
  for (i=0; i<tmp_fat -> num; i++)
  {
    j = tmp_fat -> list[i];
    if (tmp_proj -> atoms[0][j].coord[2] == fi)
    {
      a = ids[0] = tmp_fat -> list_id[i];
      if (same_atom) already_done[a] = TRUE;
      for (k=0; k<tmp_proj -> atoms[0][j].numv; k++)
      {
        l = tmp_proj -> atoms[0][j].vois[k];
        if (tmp_proj -> atoms[0][l].faid == tmp_fbt -> id)
        {
          b = ids[1] = tmp_proj -> atoms[0][l].fid;
          for (m=0; m<tmp_proj -> atoms[0][l].numv; m++)
          {
            n = tmp_proj -> atoms[0][l].vois[m];
            if (n != j && tmp_proj -> atoms[0][n].faid == tmp_fct -> id)
            {
              c = ids[2] = tmp_proj -> atoms[0][n].fid;
              for (o=0; o<tmp_proj -> atoms[0][n].numv; o++)
              {
                p = tmp_proj -> atoms[0][n].vois[o];
                d = ids[3] = tmp_proj -> atoms[0][p].fid;
                if (p != j && p != l && tmp_proj -> atoms[0][p].faid == tmp_fdt -> id && (! same_atom || (same_atom && ! already_done[d])))
                {
                  tmp_fprop = get_active_prop_using_atoms (dh -> other, 4, ids);
                  if (tmp_fprop == NULL)
                  {
                    tmp_fprop = dh -> def;
                    if (buf == NULL) show = FALSE;
                  }
                  else if (buf == NULL)
                  {
                    show = tmp_fprop -> show;
                  }
                  if (buf != NULL && tmp_fprop -> use)
                  {
                    stra = g_strdup_printf ("%4s\t%d\t%d\t%d\t%d",fkeysw[activef][dih+2][tmp_fprop -> key], a+1, b+1, c+1, d+1);
                    print_info (stra, NULL, buf);
                    g_free (stra);
                    for (q=0; q<fvalues[activef][dih+1][tmp_fprop -> key]; q++)
                    {
                      stra = g_strdup_printf ("\t%15.10f", tmp_fprop -> val[q]);
                      print_info (stra, NULL, buf);
                      g_free (stra);
                      if (q == 2)
                      {
                        // Print 1-4 electrostatic interaction scale factor
                        stra = g_strdup_printf ("\t%15.10f", 0.0);
                        print_info (stra, NULL, buf);
                        g_free (stra);
                        // Print 1-4 van der Waals interaction scale factor
                        stra = g_strdup_printf ("\t%15.10f", 0.0);
                        print_info (stra, NULL, buf);
                        g_free (stra);
                      }
                    }
                    print_info ("\n", NULL, buf);
                  }
                  else if (buf == NULL)
                  {
                    stra = g_strdup_printf ("%d", a+1);
                    strb = g_strdup_printf ("%d", b+1);
                    strc = g_strdup_printf ("%d", c+1);
                    strd = g_strdup_printf ("%d", d+1);
                    v = 0.0;
                    for (q=0; q<tmp_fmol -> multi; q++)
                    {
                      r = tmp_fmol -> atoms_id[a][q].a;
                      s = tmp_fmol -> atoms_id[a][q].b;
                      e = get_active_atom (tmp_fmol -> id, r) -> list[s];
                      r = tmp_fmol -> atoms_id[b][q].a;
                      s = tmp_fmol -> atoms_id[b][q].b;
                      f = get_active_atom (tmp_fmol -> id, r) -> list[s];
                      r = tmp_fmol -> atoms_id[c][q].a;
                      s = tmp_fmol -> atoms_id[c][q].b;
                      g = get_active_atom (tmp_fmol -> id, r) -> list[s];
                      r = tmp_fmol -> atoms_id[d][q].a;
                      s = tmp_fmol -> atoms_id[d][q].b;
                      h = get_active_atom (tmp_fmol -> id, r) -> list[s];
                      v += dihedral_3d (& tmp_proj -> cell, 0,
                                        & tmp_proj -> atoms[0][e],
                                        & tmp_proj -> atoms[0][f],
                                        & tmp_proj -> atoms[0][g],
                                        & tmp_proj -> atoms[0][h]).angle;
                    }
                    v /= tmp_fmol -> multi;
                    stre = g_strdup_printf ("%.3f", v);
                    strf = g_strdup_printf ("%s (%s)", fnames[activef][dih+2][tmp_fprop -> key], fkeysw[activef][dih+2][tmp_fprop -> key]);
                    strg = parameters_info (dih+1, tmp_fprop -> key, fvars_dihedral[activef][tmp_fprop -> key], tmp_fprop -> val);
                    gtk_tree_store_append (store, & di_level, iter);
                    gtk_tree_store_set (store, & di_level, 0, 0,
                                                           1, stra,
                                                           2, strb,
                                                           3, strc,
                                                           4, strd,
                                                           5, 0,
                                                           6, stre,
                                                           7, show,
                                                           8, tmp_fprop -> use,
                                                           9, strf,
                                                          10, strg,
                                                          11, dh -> id, -1);
                    g_free (stra);
                    g_free (strb);
                    g_free (strc);
                    g_free (strd);
                    g_free (stre);
                    g_free (strf);
                    g_free (strg);
                  }
                }
              }
            }
          }
        }
      }
    }
  }
  g_free (ids);
  if (same_atom) g_free (already_done);
}
 
void print_dlp_angle (int ai, GtkTextBuffer * buf, field_struct * an, int fi, GtkTreeStore * store, GtkTreeIter * iter)
{
  int a, b, c, d, e, f, g, h, i, j, k, l, m, n, o, p, q, u;
  gboolean show;
  gchar * stra, * strb, * strc, * strd, * stre, * strf;
  float v;
  GtkTreeIter an_level;
  int * ids = allocint(3);
  gboolean same_atom = FALSE;
  gboolean * already_done;
  if (tmp_fat -> id == tmp_fct -> id)
  {
    same_atom = TRUE;
    already_done = allocbool (tmp_fmol -> mol -> natoms);
  }
 
  for (i=0; i<tmp_fat -> num; i++)
  {
    j = tmp_fat -> list[i];
    if (tmp_proj -> atoms[0][j].coord[2] == fi)
    {
      k = ids[0] = tmp_proj -> atoms[0][j].fid;
      if (same_atom) already_done[k] = TRUE;
      for (l=0; l<tmp_proj -> atoms[0][j].numv; l++)
      {
        m = tmp_proj -> atoms[0][j].vois[l];
        if (tmp_proj -> atoms[0][m].faid == tmp_fbt -> id)
        {
          n = ids[1] = tmp_proj -> atoms[0][m].fid;
          for (o=0; o<tmp_proj -> atoms[0][m].numv; o++)
          {
            p = tmp_proj -> atoms[0][m].vois[o];
            q = ids[2] = tmp_proj -> atoms[0][p].fid;
            if (p != j && tmp_proj -> atoms[0][p].faid == tmp_fct -> id && (! same_atom || (same_atom && ! already_done[q])))
            {
              tmp_fprop = get_active_prop_using_atoms (an -> other, 3, ids);
              if (tmp_fprop == NULL)
              {
                tmp_fprop = an -> def;
                if (buf == NULL) show = FALSE;
              }
              else if (buf == NULL)
              {
                show = tmp_fprop -> show;
              }
              if (buf != NULL && tmp_fprop -> use)
              {
                stra = g_strdup_printf ("%4s\t%d\t%d\t%d",fkeysw[activef][ai+2][tmp_fprop -> key], k+1, n+1, q+1);
                print_info (stra, NULL, buf);
                g_free (stra);
                for (u=0; u<fvalues[activef][ai+1][tmp_fprop -> key]; u++)
                {
                  stra = g_strdup_printf ("\t%15.10f", tmp_fprop -> val[u]);
                  print_info (stra, NULL, buf);
                  g_free (stra);
                }
                print_info ("\n", NULL, buf);
              }
              else if (buf == NULL)
              {
                stra = g_strdup_printf ("%d", k+1);
                strb = g_strdup_printf ("%d", n+1);
                strc = g_strdup_printf ("%d", q+1);
                v = 0.0;
                for (u=0; u<tmp_fmol -> multi; u++)
                {
                  a = tmp_fmol -> atoms_id[k][u].a;
                  b = tmp_fmol -> atoms_id[k][u].b;
                  c = get_active_atom (tmp_fmol -> id, a) -> list[b];
                  d = tmp_fmol -> atoms_id[n][u].a;
                  e = tmp_fmol -> atoms_id[n][u].b;
                  f = get_active_atom (tmp_fmol -> id, d) -> list[e];
                  e = tmp_fmol -> atoms_id[q][u].a;
                  g = tmp_fmol -> atoms_id[q][u].b;
                  h = get_active_atom (tmp_fmol -> id, e) -> list[g];
                  v += angle_3d (& tmp_proj -> cell, 0,
                                 & tmp_proj -> atoms[0][c],
                                 & tmp_proj -> atoms[0][f],
                                 & tmp_proj -> atoms[0][h]).angle;
                }
                v /= tmp_fmol -> multi;
                strd = g_strdup_printf ("%.3f", v);
                stre = g_strdup_printf ("%s (%s)", fnames[activef][ai+2][tmp_fprop -> key], fkeysw[activef][ai+2][tmp_fprop -> key]);
                strf = parameters_info (ai+1, tmp_fprop -> key, fvars_angle[activef][tmp_fprop -> key], tmp_fprop -> val);
                gtk_tree_store_append (store, & an_level, iter);
                gtk_tree_store_set (store, & an_level, 0, 0,
                                                       1, stra,
                                                       2, strb,
                                                       3, strc,
                                                       4, 0,
                                                       5, strd,
                                                       6, show,
                                                       7, tmp_fprop -> use,
                                                       8, stre,
                                                       9, strf,
                                                      10, an -> id, -1);
                g_free (stra);
                g_free (strb);
                g_free (strc);
                g_free (strd);
                g_free (stre);
                g_free (strf);
              }
            }
          }
        }
      }
    }
  }
  g_free (ids);
  if (same_atom) g_free (already_done);
}
 
void print_dlp_bond (int bi, GtkTextBuffer * buf,  field_struct * bd, int fi, GtkTreeStore * store, GtkTreeIter * iter)
{
  int i, j, k, l, m, n, o, p, q, r, s, t, u;
  gboolean show;
  gchar * stra, * strb, * strc, * strd, * stre;
  float v;
  int * ids = allocint(2);
  GtkTreeIter bd_level;
  gboolean same_atom = FALSE;
  gboolean * already_done;
  if (tmp_fat -> id == tmp_fbt -> id)
  {
    same_atom = TRUE;
    already_done = allocbool (tmp_fmol -> mol -> natoms);
  }
  for (i=0; i<tmp_fat -> num; i++)
  {
    j = tmp_fat -> list[i];
    if (tmp_proj -> atoms[0][j].coord[2] == fi)
    {
      k = ids[0] = tmp_fat -> list_id[i];
      if (same_atom) already_done[k] = TRUE;
      for (l=0; l<tmp_proj -> atoms[0][j].numv; l++)
      {
        m = tmp_proj -> atoms[0][j].vois[l];
        n = ids[1] = tmp_proj -> atoms[0][m].fid;
        if (tmp_proj -> atoms[0][m].faid == tmp_fbt -> id && (! same_atom || (same_atom && ! already_done[n])))
        {
          tmp_fprop = get_active_prop_using_atoms (bd -> other, 2, ids);
          if (tmp_fprop == NULL)
          {
            tmp_fprop = bd -> def;
            if (buf == NULL) show = FALSE;
          }
          else if (buf == NULL)
          {
            show = tmp_fprop -> show;
          }
          if (buf != NULL && tmp_fprop -> use)
          {
            stra = g_strdup_printf ("%4s\t%d\t%d",fkeysw[activef][bi+2][tmp_fprop -> key], k+1, n+1);
            print_info (stra, NULL, buf);
            g_free (stra);
            for (o=0; o<fvalues[activef][bi+1][tmp_fprop -> key]; o++)
            {
              stra = g_strdup_printf ("\t%15.10f", tmp_fprop -> val[o]);
              print_info (stra, NULL, buf);
              g_free (stra);
            }
            print_info ("\n", NULL, buf);
          }
          else if (buf == NULL)
          {
            stra = g_strdup_printf ("%d", k+1);
            strb = g_strdup_printf ("%d", n+1);
            v = 0.0;
            for (o=0; o<tmp_fmol -> multi; o++)
            {
              p = tmp_fmol -> atoms_id[k][o].a;
              q = tmp_fmol -> atoms_id[k][o].b;
              r = get_active_atom (tmp_fmol -> id, p) -> list[q];
              s = tmp_fmol -> atoms_id[n][o].a;
              t = tmp_fmol -> atoms_id[n][o].b;
              u = get_active_atom (tmp_fmol -> id, s) -> list[t];
              v += distance_3d (& tmp_proj -> cell, 0, & tmp_proj -> atoms[0][r], & tmp_proj -> atoms[0][u]).length;
            }
            v /= tmp_fmol -> multi;
            strc = g_strdup_printf ("%.3f", v);
            strd = g_strdup_printf ("%s (%s)", fnames[activef][bi+2][tmp_fprop -> key], fkeysw[activef][bi+2][tmp_fprop -> key]);
            stre = parameters_info (bi+1, tmp_fprop -> key, fvars_bond[activef][tmp_fprop -> key], tmp_fprop -> val);
            gtk_tree_store_append (store, & bd_level, iter);
            gtk_tree_store_set (store, & bd_level, 0, 0,
                                                   1, stra,
                                                   2, strb,
                                                   3, 0,
                                                   4, strc,
                                                   5, show,
                                                   6, tmp_fprop -> use,
                                                   7, strd,
                                                   8, stre,
                                                   9, bd -> id, -1);
            g_free (stra);
            g_free (strb);
            g_free (strc);
            g_free (strd);
            g_free (stre);
          }
        }
      }
    }
  }
  g_free (ids);
  if (same_atom) g_free (already_done);
}
 
void print_dlp_rigid (GtkTextBuffer * buf, field_rigid * rig)
{
  gchar * str;
  int h, i, j, k, l, m, n;
  str = g_strdup_printf ("%d\t", rig -> num);
  j = 1;
  n = rig -> num;
  if (rig -> num > 15)
  {
    k = rig -> num - 15;
    l = k / 16;
    j += l + 1;
    n = k - l*16;
  }
  h = 0;
  for (i=0; i<j; i++)
  {
    k = (i) ? 1 : 0;
    l = (j == 1 || (j > 1 && i == j-1)) ? n : 15+k;
    for (m=0; m<l; m++)
    {
      str = g_strdup_printf ("%s\t%d", str, rig -> list[h]+1);
      h ++;
    }
    str = g_strdup_printf ("%s\n", str);
  }
  print_info (str, NULL, buf);
  g_free (str);
}
 
void print_dlp_tet (GtkTextBuffer * buf, field_tethered * tet)
{
  gchar * str;
  str = g_strdup_printf ("%4s\t\%d", fkeysw[activef][1][tet -> key], tet -> num);
  print_info (str, NULL, buf);
  g_free (str);
  int i;
  for (i=0; i<fvalues[activef][0][tmp_ftet -> key]; i++)
  {
    str = g_strdup_printf ("\t%15.10f", tmp_ftet -> val[i]);
    print_info (str, NULL, buf);
    g_free (str);
  }
  print_info ("\n", NULL, buf);
}
 
void print_dlp_pmf (GtkTextBuffer * buf, field_pmf * pmf)
{
  gchar * str;
  int i, j;
  print_info ("PMF", "bold", buf);
  str = g_strdup_printf ("\t%f\n", pmf -> length);
  print_info (str, NULL, buf);
  g_free (str);
  for (i=0; i<2; i++)
  {
    str = g_strdup_printf ("PMF UNIT %d\n", pmf -> num[i]);
    print_info (str, NULL, buf);
    g_free (str);
    for (j=0; j < pmf -> num[i]; j++)
    {
      str = g_strdup_printf ("%d\t%f\n", pmf -> list[i][j]+1, pmf -> weight[i][j]);
      print_info (str, NULL, buf);
      g_free (str);
    }
  }
}
 
void print_dlp_cons (GtkTextBuffer * buf, field_constraint * cons)
{
  gchar * str;
  str = g_strdup_printf ("%d\t\%d\t%f\n", cons -> ia[0], cons -> ia[1], cons -> length);
  print_info (str, NULL, buf);
  g_free (str);
}
 
void print_dlp_shell (GtkTextBuffer * buf, field_molecule * fmol, field_shell * shell)
{
  gchar * str;
  str = g_strdup_printf ("%d\t\%d\t%f\t%f\n", shell -> ia[0], shell -> ia[1], shell -> k2, shell -> k4);
  print_info (str, NULL, buf);
  g_free (str);
}
 
void print_dlp_atom (GtkTextBuffer * buf, int at, int numat)
{
  gchar * str;
  if (tmp_fat -> frozen_id[at])
  {
    str = g_strdup_printf ("%8s %15.10f %15.10f %d %d\n", tmp_fat -> name, tmp_fat -> mass, tmp_fat -> charge, numat, 1);
  }
  else
  {
    str = g_strdup_printf ("%8s %15.10f %15.10f %d\n", tmp_fat -> name, tmp_fat -> mass, tmp_fat -> charge, numat);
  }
  print_info (str, NULL, buf);
  g_free (str);
}
 
int get_num_struct_to_print (field_molecule * fmol, int sid)
{
  int i = 0;
  tmp_fstr = fmol -> first_struct[sid];
  while (tmp_fstr)
  {
    if (tmp_fstr -> def -> use)
    {
      i += tmp_fstr -> num;
    }
    else if (tmp_fstr -> other)
    {
      tmp_fprop = tmp_fstr -> other;
      while (tmp_fprop)
      {
        if (tmp_fprop -> use) i ++;
        tmp_fprop = tmp_fprop -> next;
      }
    }
    tmp_fstr = tmp_fstr -> next;
  }
  return i;
}
 
void print_dlp_molecule (GtkTextBuffer * buf, field_molecule * fmol)
{
  gchar * str;
  str = g_strdup_printf ("%s", fmol -> name);
  print_info (str, "bold_orange", buf);
  g_free (str);
  print_info ("\nNUMMOLS\t", "bold", buf);
  str = g_strdup_printf ("%d", fmol -> multi);
  print_info (str, "bold_green", buf);
  g_free (str);
  int i, j, k, l, m, n, o, p;
 
  j = 0;
  tmp_fat = fmol -> first_atom;
  for (i=0; i<fmol -> atoms; i++)
  {
    j += tmp_fat -> num;
    if (tmp_fat -> next != NULL) tmp_fat = tmp_fat -> next;
  }
  j /= fmol -> multi;
  if (j != fmol -> mol -> natoms) g_debug ("PRINT:: Error the number of atom(s) is wrong ?!");
  print_info ("\nATOMS\t", "bold", buf);
  str = g_strdup_printf ("%d\n", fmol -> mol -> natoms);
  print_info (str, "bold_blue", buf);
  g_free (str);
  for (i=0; i < fmol -> mol -> natoms ; i+=(m-i))
  {
    j = fmol -> atoms_id[i][0].a;
    tmp_fat = get_active_atom (fmol -> id, j);
    k = fmol -> atoms_id[i][0].b;
    l = tmp_fat -> frozen_id[k];
    for (m=i+1; m<fmol -> mol -> natoms; m++)
    {
      n = fmol -> atoms_id[m][0].a;
      o = fmol -> atoms_id[m][0].b;
      tmp_fbt = get_active_atom (fmol -> id, n);
      p = tmp_fbt -> frozen_id[o];
      if (j != n || l != p) break;
    }
    print_dlp_atom (buf, k, m-i);
  }
  // Shells
  int ncs = 0;
  if (tmp_field -> afp[10])
  {
    tmp_fshell = fmol -> first_shell;
    while (tmp_fshell)
    {
      if (tmp_fshell -> use)
      {
        if (tmp_fshell -> ia[0] && tmp_fshell -> ia[1]) ncs ++;
      }
      tmp_fshell = tmp_fshell -> next;
    }
  }
  if (ncs)
  {
    print_info ("SHELLS\t", "bold", buf);
    str = g_strdup_printf ("%d\n", ncs);
    print_info (str, "bold", buf);
    g_free (str);
    tmp_fshell = fmol -> first_shell;
    while (tmp_fshell)
    {
      if (tmp_fshell -> use && tmp_fshell -> ia[0] && tmp_fshell -> ia[1])
      {
        print_dlp_shell (buf, fmol, tmp_fshell);
      }
      tmp_fshell = tmp_fshell -> next;
    }
  }
 
  // Constraints
  if (tmp_field -> afp[11])
  {
    j = 0;
    tmp_fcons = fmol -> first_constraint;
    while (tmp_fcons)
    {
      if (tmp_fcons -> use) j ++;
      tmp_fcons = tmp_fcons -> next;
    }
    if (j > 0)
    {
      print_info ("CONSTRAINTS\t", "bold", buf);
      str = g_strdup_printf ("%d\n", j);
      print_info (str, "bold", buf);
      g_free (str);
      tmp_fcons = fmol -> first_constraint;
      while (tmp_fcons)
      {
        if (tmp_fcons -> use) print_dlp_cons (buf, tmp_fcons);
        tmp_fcons = tmp_fcons -> next;
      }
    }
  }
 
  // PMFs
  if (tmp_field -> afp[12])
  {
    tmp_fpmf = fmol -> first_pmf;
    while (tmp_fpmf)
    {
      if (tmp_fpmf -> use)
      {
        print_dlp_pmf (buf, tmp_fpmf);
        break;
      }
      tmp_fpmf = tmp_fpmf -> next;
    }
  }
 
  // Rigid
  if (tmp_field -> afp[13])
  {
    j = 0;
    k = 0;
    tmp_frig = fmol -> first_rigid;
    while (tmp_frig)
    {
      if (tmp_frig -> use) j ++;
      tmp_frig = tmp_frig -> next;
    }
    if (j > 0)
    {
      print_info ("RIGID\t", "bold", buf);
      str = g_strdup_printf ("%d\n", j);
      print_info (str, "bold", buf);
      g_free (str);
      tmp_frig = fmol -> first_rigid;
      while (tmp_frig)
      {
        if (tmp_frig -> use)
        {
          print_dlp_rigid (buf, tmp_frig);
        }
        tmp_frig = tmp_frig -> next;
      }
    }
  }
 
  // Tethering
  if (tmp_field -> afp[14])
  {
    j = 0;
    tmp_ftet = fmol -> first_tethered;
    while (tmp_ftet)
    {
      if (tmp_ftet -> use && tmp_ftet -> num) j ++;
      tmp_ftet = tmp_ftet -> next;
    }
    if (j > 0)
    {
      print_info ("TETH\t", "bold", buf);
      str = g_strdup_printf ("%d\n", j);
      print_info (str, "bold", buf);
      g_free (str);
      tmp_ftet = fmol -> first_tethered;
      while (tmp_ftet)
      {
        if (tmp_ftet -> use) print_dlp_tet (buf, tmp_ftet);
        tmp_ftet = tmp_ftet -> next;
      }
    }
  }
  gchar * str_title[8] = {"BONDS ", "BONDS ", "ANGLES ", "ANGLES ", "DIHEDRALS ", "DIHEDRALS ", "DIHEDRALS ", "INVERSIONS "};
  gboolean doprint;
  for (i=0; i<8; i++)
  {
    if (tmp_field -> afp[i+15])
    {
      j = get_num_struct_to_print (fmol, i);
      if ((i == 0 || i == 2 || i == 4) && tmp_field -> afp[i+16])
      {
        // To add the number of constraints
        j += get_num_struct_to_print (fmol, i+1);
      }
      if ((i == 4 && tmp_field -> afp[i+17]) || (i == 5 && ! tmp_field -> afp[i+14] && tmp_field -> afp[i+16]))
      {
        // To add the number of impropers
        k = (i == 4) ? 2 : 1;
        j += get_num_struct_to_print (fmol, i+k);
      }
      doprint = (i == 0 || i == 2 || i == 4 || i == 7) ? TRUE : FALSE;
      if ((i == 1 || i == 3 || i == 5) && ! tmp_field -> afp[i+14])
      {
        doprint = TRUE;
      }
      else if (i == 5 && ! tmp_field -> afp[i+14])
      {
        doprint = TRUE;
      }
      else if (i == 6 && ! tmp_field -> afp[i+13] && ! tmp_field -> afp[i+14])
      {
        doprint = TRUE;
      }
 
      if (j > 0)
      {
        if (doprint)
        {
          print_info (str_title[i], "bold", buf);
          str = g_strdup_printf ("%d\n", j);
          print_info (str, "bold_blue", buf);
          g_free (str);
        }
        tmp_fstr = fmol -> first_struct[i];
        while (tmp_fstr)
        {
          tmp_fat = get_active_atom (fmol -> id, tmp_fstr -> aid[0]);
          tmp_fbt = get_active_atom (fmol -> id, tmp_fstr -> aid[1]);
          if (i > 1) tmp_fct = get_active_atom (fmol -> id, tmp_fstr -> aid[2]);
          if (i > 3) tmp_fdt = get_active_atom (fmol -> id, tmp_fstr -> aid[3]);
          if (i == 0 || i == 1) print_dlp_bond (i, buf, tmp_fstr, fmol -> fragments[0], NULL, NULL);
          if (i == 2 || i == 3) print_dlp_angle (i, buf, tmp_fstr, fmol -> fragments[0], NULL, NULL);
          if (i == 4 || i == 5) print_dlp_dihedral (i, buf, tmp_fstr, fmol -> fragments[0], NULL, NULL);
          if (i == 6 || i == 7) print_dlp_improper_inversion (i, buf, tmp_fstr, fmol -> fragments[0], NULL, NULL);
          tmp_fstr = tmp_fstr -> next;
        }
      }
    }
  }
 
  print_info ("FINISH\n", "bold_orange", buf);
}
 
void print_dlp_body (GtkTextBuffer * buf, field_nth_body * body)
{
  gchar * str;
  int i, j;
  j = body_at (body -> bd);
  if (! body -> bd)
  {
    for (i=0; i<j; i++) print_info (g_strdup_printf ("%8s\t", get_body_element_name (body, i, 0)), NULL, buf);
  }
  else
  {
    for (i=0; i<j; i++) print_info (g_strdup_printf ("%8s\t", get_active_atom(body -> ma[i][0], body -> a[i][0]) -> name), NULL, buf);
  }
  str = g_strdup_printf ("%4s",fkeysw[activef][10+ body -> bd][body -> key]);
  print_info (str, NULL, buf);
  g_free (str);
  for (i=0; i<fvalues[activef][9+ body -> bd][body -> key]; i++)
  {
    str = g_strdup_printf ("\t%15.10f", body -> val[i]);
    print_info (str, NULL, buf);
    g_free (str);
  }
  print_info ("\n", NULL, buf);
}
 
void print_dlp_tersoff_cross (GtkTextBuffer * buf, field_nth_body * body_a, field_nth_body * body_b)
{
  gchar * str;
  int j;
  print_info (g_strdup_printf ("%8s\t", get_active_atom(body_a -> ma[0][0], body_a -> a[0][0]) -> name), NULL, buf);
  print_info (g_strdup_printf ("%8s\t", get_active_atom(body_b -> ma[0][0], body_b -> a[0][0]) -> name), NULL, buf);
  for (j=0; j<3; j++)
  {
 
    str = g_strdup_printf ("%15.10f", tmp_field -> cross[body_a -> id][body_b -> id][j]);
    print_info (str, NULL, buf);
    g_free (str);
    if (j<2) print_info ("\t", NULL, buf);
  }
  print_info ("\n", NULL, buf);
}
 
void print_dlp_tersoff (GtkTextBuffer * buf, field_nth_body * body)
{
  gchar * str;
  int i, j, k;
  int num[2]={2, 3};
  int nc[2][3]={{5, 6, 3}, {5, 6, 5}};
  j = body_at (body -> bd);
  k = 0;
  for (i=0; i<num[body -> key]; i++)
  {
    if (i==0)
    {
      print_info (g_strdup_printf ("%8s\t", get_active_atom(body -> ma[0][0], body -> a[0][0]) -> name), NULL, buf);
      str = g_strdup_printf ("%4s\t",fkeysw[activef][10+body -> bd][body -> key]);
      print_info (str, NULL, buf);
      g_free (str);
    }
    else
    {
      print_info ("        \t    \t", NULL, buf);
    }
    for (j=0; j<nc[body -> key][i]; j++)
    {
      if (j > 0) print_info ("\t", NULL, buf);
      str = g_strdup_printf ("%15.10f", body -> val[j+k]);
      print_info (str, NULL, buf);
      g_free (str);
    }
    print_info ("\n", NULL, buf);
    k += nc[body -> key][i];
  }
  if (! body -> key)
  {
    field_nth_body * tmp_fbo;
    tmp_fbo = tmp_field -> first_body[2];
    while (tmp_fbo)
    {
      print_dlp_tersoff_cross (buf, body, tmp_fbo);
      tmp_fbo = tmp_fbo -> next;
    }
  }
}
 
void print_dlp_field (GtkTextBuffer * buf)
{
  int i, j;
  gchar * str;
 
  GtkTextIter bStart;
  GtkTextIter bEnd;
 
  gtk_text_buffer_get_start_iter (buf, & bStart);
  gtk_text_buffer_get_end_iter (buf, & bEnd);
  gtk_text_buffer_delete (buf, & bStart, & bEnd);
 
  str = g_strdup_printf ("# This file was created using %s\n", PACKAGE);
  print_info (str, NULL, buf);
  g_free (str);
  str = g_strdup_printf ("# %s contains:\n", prepare_for_title(tmp_proj -> name));
  print_info (str, NULL, buf);
  g_free (str);
  i = 0;
  for (j=0; j<tmp_proj -> modelfc -> mol_by_step[0]; j++)
  {
    i += tmp_proj -> modelfc -> mols[0][j].multiplicity;
  }
  str = g_strdup_printf ("#  - %d atoms\n"
                         "#  - %d isolated molecular fragments\n"
                         "#  - %d distinct molecules\n",
                         tmp_proj -> natomes, i, tmp_proj -> modelfc -> mol_by_step[0]);
  print_info (str, NULL, buf);
  g_free (str);
 
  print_info ("# Energy unit:\n", NULL, buf);
  print_info ("UNITS ", "bold", buf);
  str = g_strdup_printf ("%s\n", fkeysw[activef][0][tmp_field -> energy_unit]);
  print_info (str, "bold_green", buf);
  g_free (str);
  print_info ("# Number of field molecules:\n", NULL, buf);
  print_info ("MOLECULES ", "bold", buf);
  str = g_strdup_printf ("%d\n", tmp_field -> molecules);
  print_info (str, "bold_red", buf);
  g_free (str);
  tmp_fmol = tmp_field -> first_molecule;
  for (i=0; i<tmp_field -> molecules; i++)
  {
    str = g_strdup_printf ("# Begin molecule %d\n", i+1);
    print_info (str, NULL, buf);
    g_free (str);
    print_dlp_molecule (buf, tmp_fmol);
    str = g_strdup_printf ("# End molecule %d\n", i+1);
    print_info (str, NULL, buf);
    g_free (str);
    if (tmp_fmol -> next != NULL) tmp_fmol = tmp_fmol -> next;
  }
 
  // Non bonded
  gchar * nd_title[5] = {"VDW", "METAL", "TERSOFF", "TBP", "FBP"};
  gchar * com_ndb[5] = {"Van der Walls pair", "metal", "Tersoff", "three-body", "four-body"};
  for (i=0; i<5; i++)
  {
    if (tmp_field -> afp[i+23])
    {
      j=0;
      tmp_fbody = tmp_field -> first_body[i];
      while (tmp_fbody)
      {
        if (tmp_fbody -> use) j++;
        tmp_fbody = tmp_fbody -> next;
      }
      if (j > 0)
      {
        str = g_strdup_printf ("# Non-bonded: %s potential(s)\n", com_ndb[i]);
        print_info (str, NULL, buf);
        g_free (str);
        print_info (nd_title[i], "bold", buf);
        str = g_strdup_printf (" %d\n", j);
        print_info (str, "bold_red", buf);
        tmp_fbody = tmp_field -> first_body[i];
        while (tmp_fbody)
        {
          if (tmp_fbody -> use)
          {
            if (i == 2)
            {
              print_dlp_tersoff (buf, tmp_fbody);
            }
            else
            {
              print_dlp_body (buf, tmp_fbody);
            }
          }
          tmp_fbody = tmp_fbody -> next;
        }
      }
    }
  }
 
  // External fields
  if (tmp_field -> afp[28])
  {
    i = 0;
    tmp_fext = tmp_field -> first_external;
    while (tmp_fext)
    {
      if (tmp_fext -> use) i ++;
      tmp_fext = tmp_fext -> next;
    }
    if (i == 1)
    {
      print_info ("EXTERN", "bold", buf);
      tmp_fext = tmp_field -> first_external;
      while (tmp_fext)
      {
        if (tmp_fext -> use)
        {
          str = g_strdup_printf ("\n%4s",fkeysw[activef][15][tmp_fext -> key]);
          print_info (str, NULL, buf);
          g_free (str);
          for (j=0; j<fvalues[activef][SEXTERN-6][tmp_fext -> key]; j++)
          {
            print_info (g_strdup_printf ("\t%15.10f", tmp_fext -> val[j]), NULL, buf);
          }
          print_info ("\n", NULL, buf);
          break;
        }
        tmp_fext = tmp_fext -> next;
      }
    }
  }
  print_info ("CLOSE", "bold", buf);
}
 
int get_pbc ()
{
  box_info * box = & tmp_proj -> cell.box[0];
  if (box -> param[1][0] == box -> param[1][1] && box -> param[1][0] == box -> param[1][2] && box -> param[1][0] == 90.0)
  {
    if (box -> param[0][0] == box -> param[0][1] && box -> param[0][0] == box -> param[0][2])
    {
      return 1;
    }
    else
    {
      return 2;
    }
  }
  else if (box -> vect[0][1] == 0.0 && box -> vect[0][2] == 0.0 && box -> vect[1][0] == 0.0
        && box -> vect[1][2] == 0.0 && box -> vect[2][0] == 0.0 && box -> vect[2][1] == 0.0)
  {
    if (box -> vect[0][0] == box -> vect[1][1] && box -> vect[0][0] == box -> vect[2][2])
    {
      return 1;
    }
    else
    {
      return 2;
    }
  }
  else
  {
    return 3;
  }
}
 
void print_dlp_config (GtkTextBuffer * buf)
{
  int h, i, j, k, l, m, n;
  int pbc;
  gchar * str;
 
  GtkTextIter bStart;
  GtkTextIter bEnd;
 
  gtk_text_buffer_get_start_iter (buf, & bStart);
  gtk_text_buffer_get_end_iter (buf, & bEnd);
  gtk_text_buffer_delete (buf, & bStart, & bEnd);
 
  str = g_strdup_printf ("# DL-POLY CONFIG file created by %s, %s - %d atoms\n",
                         PACKAGE,
                         prepare_for_title(tmp_proj -> name),
                         tmp_proj -> natomes);
  print_info (str, "bold", buf);
  g_free (str);
  if (tmp_proj -> cell.pbc)
  {
    pbc = get_pbc ();
  }
  else
  {
    pbc = 0;
  }
  str = g_strdup_printf ("%d", 0);
  print_info (str, "bold_red", buf);
  g_free (str);
  str = g_strdup_printf ("\t%d", pbc);
  print_info (str, "bold_green", buf);
  g_free (str);
  str = g_strdup_printf ("\t%d\n", tmp_proj -> natomes);
  print_info (str, "bold_blue", buf);
  g_free (str);
  if (pbc > 0)
  {
    for (i=0; i<3; i++)
    {
      str = g_strdup_printf ("%f\t%f\t%f\n",
                             tmp_proj -> cell.box[0].vect[i][0],
                             tmp_proj -> cell.box[0].vect[i][1],
                             tmp_proj -> cell.box[0].vect[i][2]);
      print_info (str, NULL, buf);
      g_free (str);
 
    }
  }
  tmp_fmol = tmp_field -> first_molecule;
  h = 0;
  for (i=0; i<tmp_field -> molecules; i++)
  {
    for (j=0; j<tmp_fmol -> multi; j++)
    {
      for (k=0; k<tmp_fmol -> mol -> natoms; k++)
      {
        l = tmp_fmol -> atoms_id[k][j].a;
        m = tmp_fmol -> atoms_id[k][j].b;
        tmp_fat = get_active_atom (tmp_fmol -> id, l);
        str = g_strdup_printf ("%8s", tmp_fat -> name);
        print_info (str, "bold", buf);
        g_free (str);
        if (tmp_field -> sys_opts[2])
        {
          print_info ("\n", NULL, buf);
        }
        else
        {
          str = g_strdup_printf ("     %d\n", h+1);
          print_info (str, "bold_red", buf);
          g_free (str);
          h ++;
        }
        n = tmp_fat -> list[m];
        str = g_strdup_printf ("%f\t%f\t%f\n", tmp_proj -> atoms[0][n].x, tmp_proj -> atoms[0][n].y, tmp_proj -> atoms[0][n].z);
        print_info (str, NULL, buf);
        g_free (str);
      }
    }
    if (tmp_fmol -> next != NULL) tmp_fmol = tmp_fmol -> next;
  }
}
 
 
gchar * ens_keyw[4] = {"nve", "nvt", "npt", "nst"};
gchar * thermo_keyw[10] = {"evans", "lang", "ander", "ber", "hoover", "gst", "dpd", "mtk", "ttm", "inhomo"};
gchar * pseudo_thermo[3] = {"langevin", "gauss", "direct"};
gchar * area_keyw[5]={"area", "tens", "tens", "orth", "orth"};
gchar * md_keyw[4]={"temp               ", "steps              ", "integrat           ", "pres               "};
gchar * md_text[4]={"# Target temperature in K\n", "# Number of MD steps\n", "# Integration time step in ps\n", "# Target presssure in k atms\n"};
gchar * min_key[3]={"force", "energy", "distance"};
//gchar * md_legend[3]={"# Target temperature", "# Number of MD steps", "# MD time step d(t)"};
 
gboolean print_ana ()
{
  if ((int)tmp_field -> ana_opts[0] || (int)tmp_field -> ana_opts[4] || (int)tmp_field -> ana_opts[8] || (int)tmp_field -> ana_opts[11] || (int)tmp_field -> ana_opts[14])
  {
    return TRUE;
  }
  else
  {
    return FALSE;
  }
}
 
extern gchar * eval_m[10];
extern gchar * eval_vdw[6];
extern gchar * io_rw_m[4];
extern gchar * io_pres[2];
 
gchar * elec_key[10]={"coul               ",
                      "distan             ",
                      "ewald precision    ",
                      "ewald              ",
                      "reaction           ",
                      "reaction damp      ",
                      "reaction precision ",
                      "shift              ",
                      "shift damp         ",
                      "shift precision    "};
gchar * vdw_key[6]={"lor ", "fend", "hoge",
                    "halg", "tang", "func"};
gchar * sys_info[8]={"\n# Ignore particle indices from CONFIG file and set indices by order of reading",
                     "\n# Ignore strict checks when reading CONFIG file, warning messages and assume safe simulation parameters",
                     "\n# Skip detailed topology reporting when reading FIELD file",
                     "\n# Ignore center of mass momentum removal during the simulation",
                     "\n# Tolerance for the relaxed shell model\n",
                     "\n# Subcelling threshold density of particle per link cell\n",
                     "\n# Create an expanded version of the current model\n",
                     "\n# Restart job from previous run: "};
gchar * sys_key[8]={NULL, NULL, NULL, NULL, "rlxtol             ", "subcell            ", "nfold              ", "restart            "};
gchar * sys_string[8]={"ind", "str", "top", "vom", NULL, NULL, NULL, NULL};
gchar * rest_inf[3]={"\n# Continue current simulation - require REVOLD file",
                     "\n# Start new simulation from older run without temperature reset",
                     "\n# Start new simulation from older run with temperature reset"};
gchar * rest_key[3]={NULL, "noscale", "scale"};
 
gchar * time_inf[2]={"\n\n# Set job time to ", "\n\n# Set job closure time to "};
gchar * time_key[2]={"job time           ", "close time         "};
gchar * io_inf[2]={"\n# I/O read interface, with:\n", "\n# I/O write interface, with:\n"};
gchar * io_key[2]={"\nio read             ", "\nio writ             "};
gchar * io_meth[4]={"mpiio", "direct", "master", "netcdf"};
gchar * io_pec[2]={"off", "on"};
gchar * io_typ[2]={"sorted", "unsorted"};
 
void print_int (GtkTextBuffer * buf, int data)
{
  gchar * str = g_strdup_printf (" %d", data);
  print_info (str, "bold_blue", buf);
  g_free (str);
}
 
void print_control_int (GtkTextBuffer * buf, int data, gchar * info_a, gchar * info_b, gchar * key)
{
  gchar * str = g_strdup_printf ("%d", data);
  print_info (info_a, NULL, buf);
  print_info (str, NULL, buf);
  g_free (str);
  if (info_b != NULL) print_info (info_b, NULL, buf);
  print_info ("\n", NULL, buf);
  print_info (key, "bold", buf);
  print_int (buf, data);
}
 
void print_float (GtkTextBuffer * buf, double data)
{
  gchar * str = g_strdup_printf (" %f", data);
  print_info (str, "bold_red", buf);
  g_free (str);
}
 
void print_control_float (GtkTextBuffer * buf, double data, gchar * info_a, gchar * info_b, gchar * key)
{
  gchar * str = g_strdup_printf ("%f", data);
  print_info (info_a, NULL, buf);
  print_info (str, NULL, buf);
  g_free (str);
  if (info_b != NULL) print_info (info_b, NULL, buf);
  print_info ("\n", NULL, buf);
  print_info (key, "bold", buf);
  print_float (buf, data);
}
 
void print_sci (GtkTextBuffer * buf, double data)
{
  gchar * str = g_strdup_printf (" %e", data);
  print_info (str, "bold_orange", buf);
  g_free (str);
}
 
void print_control_sci (GtkTextBuffer * buf, double data, gchar * info_a, gchar * info_b, gchar * key)
{
  gchar * str = g_strdup_printf ("%e", data);
  print_info (info_a, NULL, buf);
  print_info (str, NULL, buf);
  if (info_b != NULL) print_info (info_b, NULL, buf);
  print_info ("\n", NULL, buf);
  print_info (key, "bold", buf);
  print_info (str, "bold_orange", buf);
  g_free (str);
}
 
void print_string (GtkTextBuffer * buf, gchar * string)
{
  print_info (" ", NULL, buf);
  print_info (string, "bold_green", buf);
}
 
void print_control_string (GtkTextBuffer * buf, gchar * string, gchar * info_a, gchar * info_b, gchar * key)
{
  if (info_a != NULL) print_info (info_a, NULL, buf);
  if (info_b != NULL) print_info (info_b, NULL, buf);
  if (info_a != NULL) print_info ("\n", NULL, buf);
  print_info (key, "bold", buf);
  if (string) print_string (buf, string);
}
 
void print_control_key (GtkTextBuffer * buf, gchar * info, gchar * key)
{
  if (info != NULL) print_info (info, NULL, buf);
  print_info (key, "bold", buf);
}
 
 
void print_dlp_control (GtkTextBuffer * buf)
{
  int i, j, k;
  gchar * str;
  gchar * str_a, * str_b, * str_c;
 
  GtkTextIter bStart;
  GtkTextIter bEnd;
 
  gtk_text_buffer_get_start_iter (buf, & bStart);
  gtk_text_buffer_get_end_iter (buf, & bEnd);
  gtk_text_buffer_delete (buf, & bStart, & bEnd);
 
  str = g_strdup_printf ("# DL-POLY CONTROL file created by %s, %s - %d atoms\n\n",
                         PACKAGE,
                         prepare_for_title(tmp_proj -> name),
                         tmp_proj -> natomes);
  print_info (str, "bold", buf);
  g_free (str);
 
 
  if (tmp_field -> sys_opts[0] != 1.0)
  {
    print_control_float (buf, tmp_field -> sys_opts[0], "# Relative dielectric constant = ", NULL, "eps                 ");
  }
  if (tmp_field -> sys_opts[1] != 0.0)
  {
    print_control_float (buf, tmp_field -> sys_opts[1], "\n# Allowing local variation of system density of : ", " \%", "densvar            ");
  }
  for (i=2; i<10; i++)
  {
    j = (i < 7) ? i : (i == 7) ? 8 : (i == 8) ? 10 : 14;
    if (tmp_field -> sys_opts[j] == 1.0)
    {
      if (i == 9)
      {
        k = (int)tmp_field -> sys_opts[15];
        print_control_string (buf, rest_key[k], sys_info[i-2], rest_inf[k], sys_key[i-2]);
      }
      else if (i < 6)
      {
        print_control_string (buf, sys_string[i-2], sys_info[i-2], NULL, "no                 ");
      }
      else
      {
        print_control_key (buf, sys_info[i-2], sys_key[i-2]);
      }
      if (i == 6 || i == 7)
      {
        print_float (buf, tmp_field -> sys_opts[j+1]);
      }
      else if (i == 8)
      {
        for (k=1; k<4; k++) print_int (buf, (int)tmp_field -> sys_opts[j+k]);
      }
      print_info ("\n", NULL, buf);
    }
  }
 
  if (tmp_field -> vdw_opts[0] == 1.0)
  {
    print_info ("\n# Non bonded short range interactions - type vdW", NULL, buf);
    print_control_float (buf, tmp_field -> vdw_opts[1], "\n# van Der Waals short range cutoff = ", " Ang.", "rvdw               ");
    if (tmp_field -> vdw_opts[2] == 1.0)
    {
      print_control_string (buf, "direct", "\n# Enforce direct calculation of vdW interactions",
                          "\n# Do not work with system using tabulated potentials", "vdw                ");
    }
    if (tmp_field -> vdw_opts[3] == 1.0)
    {
      print_control_string (buf,  "shift", "\n# Apply force-shifting for vdW interactions", NULL, "vdw                ");
    }
    if (tmp_field -> vdw_opts[4] == 1.0)
    {
      print_control_string (buf, vdw_key[(int)tmp_field -> vdw_opts[5]], "\n# Apply mixing rule of type: ", eval_vdw[(int)tmp_field -> vdw_opts[5]], "vdw mix            ");
    }
  }
  else
  {
    print_control_string (buf, "vdw", "\n# No van der Waals interactions (short range)", NULL, "no                 ");
  }
  print_info ("\n\n", NULL, buf);
 
  if (tmp_field -> elec_opts[0] == 1.0)
  {
    print_info ("\n# Non bonded long range interactions", NULL, buf);
    print_control_float (buf, tmp_field -> elec_opts[1], "\n# Electrostatics long range cutoff = ", " Ang.", "cut                ");
    if (tmp_field -> elec_opts[2] == 1.0)
    {
      print_control_float (buf, tmp_field -> elec_opts[3], "\n# Use optional padding to the cutoff = ", " Ang.", "pad                ");
    }
    if (tmp_field -> elec_opts[4] == 1.0)
    {
      print_control_key (buf, "\n# Use extended coulombic exclusion\n", "exclu");
    }
    print_info ("\n# Electrostatics calculated using ", NULL, buf);
    print_info (eval_m[(int)tmp_field -> elec_opts[5]], NULL, buf);
    print_info ("\n", NULL, buf);
    print_info (elec_key[(int)tmp_field -> elec_opts[5]], "bold", buf);
    if (tmp_field -> elec_opts[5] == 2.0 || tmp_field -> elec_opts[5] == 6.0 || tmp_field -> elec_opts[5] == 9.0)
    {
      print_sci (buf, tmp_field -> elec_opts[6]);
    }
    else if (tmp_field -> elec_opts[5] == 3.0)
    {
      print_float (buf,  tmp_field -> elec_opts[6]);
      for (k=7; k<10; k++) print_int (buf, (int)tmp_field -> elec_opts[k]);
    }
    else if (tmp_field -> elec_opts[5] == 5.0 || tmp_field -> elec_opts[5] == 8.0)
    {
      print_float (buf, tmp_field -> elec_opts[6]);
    }
 
    if (tmp_field -> elec_opts[5] == 2.0 || tmp_field -> elec_opts[5] == 3.0)
    {
      print_control_int (buf, (int)tmp_field -> elec_opts[10], "\n# Evaluate k space contribution to the Ewald sum every: ", " MD step(s)", "ewald evalu        ");
    }
  }
  else
  {
    print_control_string (buf, "elec", "# No electrostatics interactions (long range)", NULL, "no                 ");
  }
  print_info ("\n", NULL, buf);
 
  if (tmp_field -> met_opts[0] == 1.0 || tmp_field -> met_opts[1] == 1.0)
  {
    print_info ("\n# Metallic interactions", NULL, buf);
  }
  if (tmp_field -> met_opts[0] == 1.0)
  {
    print_control_string (buf, "direct", "\n# Enforce direct calculation of metal interactions", "\n# This does not work with metal alloy systems using the *EAM* potentials", "metal              ");
  }
  if (tmp_field -> met_opts[1] == 1.0)
  {
    print_control_string (buf, "sqrtrho", "\n# Switch the TABEAM default embedding functions, F, from F(ρ) to F(√ρ)", NULL, "metal              ");
  }
  if (tmp_field -> met_opts[0] == 1.0 || tmp_field -> met_opts[1] == 1.0) print_info ("\n", NULL, buf);
 
  print_control_string (buf, ens_keyw[tmp_field -> ensemble], "\n# Thermostat information", NULL, "ensemble           ");
  if (tmp_field -> ensemble)
  {
    switch (tmp_field -> ensemble)
    {
      case 1:
        i = (tmp_field -> thermostat > 6) ? tmp_field -> thermostat + 1 : tmp_field -> thermostat;
        break;
      default:
        i = (! tmp_field -> thermostat) ? 1 : (tmp_field -> thermostat == 3) ? 7 : tmp_field -> thermostat + 2;
        break;
    }
    print_string (buf, thermo_keyw[i]);
    if (tmp_field -> ensemble > 1 || tmp_field -> thermostat)
    {
      if (tmp_field -> ensemble == 1 && tmp_field -> thermostat == 6)
      {
        str = g_strdup_printf ("s%1d", (int)tmp_field -> thermo_opts[0]+1);
        print_string (buf, str);
        g_free (str);
        print_float (buf, tmp_field -> thermo_opts[1]);
      }
      else
      {
        if (tmp_field -> ensemble == 3 && tmp_field -> thermo_opts[3] > 0.0) print_string (buf, "Q");
        print_float (buf, tmp_field -> thermo_opts[0]);
        if (tmp_field -> ensemble != 1 || (tmp_field -> thermostat == 2 || tmp_field -> thermostat == 5 || tmp_field -> thermostat > 6))
        {
          print_float (buf, tmp_field -> thermo_opts[1]);
          if (tmp_field -> ensemble == 1 && tmp_field -> thermostat > 6) print_float (buf, tmp_field -> thermo_opts[2]);
        }
      }
      if (tmp_field -> ensemble == 3 && tmp_field -> thermo_opts[3] > 0.0)
      {
        i = (int)tmp_field -> thermo_opts[3] - 1;
        print_string (buf,  area_keyw[i]);
        if (tmp_field -> thermo_opts[3] == 2.0) print_float (buf, tmp_field -> thermo_opts[4]);
      }
      if (tmp_field -> thermo_opts[5] == 1.0) print_string (buf, "semi");
    }
  }
 
  print_info ("\n\n", NULL, buf);
  if (tmp_field -> thermo_opts[6] == 1.0)
  {
    print_info ("# Attach a pseudo thermal bath with:\n", NULL, buf);
    if (tmp_field -> thermo_opts[7] > 0.0)
    {
      str = g_strdup_printf ("# - thermostat of type: %s\n", pseudo_thermo[(int)tmp_field -> thermo_opts[7] - 1]);
    }
    else
    {
      str = g_strdup_printf ("# - thermostats of type Langevin and Direct applied successively\n");
    }
    print_info (str, NULL, buf);
    g_free (str);
    str = g_strdup_printf ("# - thickness of thermostat layer to MD cell boundaries: %f Ang.\n", tmp_field -> thermo_opts[8]);
    print_info (str, NULL, buf);
    g_free (str);
    if (tmp_field -> thermo_opts[9] > 0.0)
    {
      str = g_strdup_printf ("# - Target temperature: %f K\n", tmp_field -> thermo_opts[9]);
      print_info (str, NULL, buf);
      g_free (str);
    }
    else
    {
      print_info ("# - Target temperature: system target temperature\n", NULL, buf);
    }
    print_info ("pseudo              ", "bold", buf);
    if (tmp_field -> thermo_opts[7] > 0.0)
    {
      print_info (pseudo_thermo[(int)tmp_field -> thermo_opts[7] - 1], "bold_green", buf);
    }
    print_float (buf, tmp_field -> thermo_opts[8]);
    if (tmp_field -> thermo_opts[9] > 0.0) print_float (buf, tmp_field -> thermo_opts[9]);
    print_info ("\n\n", NULL, buf);
  }
 
  // MD information
  print_info ("# Molecular dynamics information\n", NULL, buf);
  for (i=0; i<2+(int)tmp_field -> md_opts[1]; i++)
  {
    print_control_key (buf, md_text[i],  md_keyw[i]);
    switch (i)
    {
      case 0:
        print_float (buf, tmp_field -> md_opts[0]);
        if (tmp_field -> ensemble > 1)
        {
          print_info ("\n", NULL, buf);
          print_info (md_keyw[3], "bold", buf);
          print_float (buf, tmp_field -> md_opts[5]);
        }
        break;
      case 1:
        print_int (buf, (int)tmp_field -> md_opts[2]);
        break;
      case 2:
        print_info ("leapfrog", "bold_green", buf);
        break;
    }
    print_info ("\n", NULL, buf);
  }
 
  if (tmp_field -> md_opts[3] == 1.0)
  {
    print_control_float (buf, tmp_field -> md_opts[4], "# Variable time step, initial time step = ", " ps", "variable timestep  ");
    print_control_float (buf, tmp_field -> md_opts[6], "\n# Maximum time step allowed = ", " ps", "mxstep             ");
    print_control_float (buf, tmp_field -> md_opts[7], "\n# Maximum move allowed = ", " Ang.", "maxdis             ");
    print_control_float (buf, tmp_field -> md_opts[8], "\n# Minimum move allowed = ", " Ang.", "mindis             ");
  }
  else
  {
    print_control_float (buf, tmp_field -> md_opts[4], "# MD time step = ", " fs", "timestep           ");
  }
 
  print_control_int (buf, (int)tmp_field -> md_opts[9], "\n# Shake / Rattle iterations limit: ", " cycle(s)", "mxshak             ");
  print_control_sci (buf, tmp_field -> md_opts[10], "\n# Shake / Rattle tolerance: ", NULL, "shake               ");
 
  if (tmp_field -> md_opts[1] == 1.0)
  {
    print_control_int (buf, (int)tmp_field -> md_opts[11], "\n# FIQA iterations limit: ", " cycle(s)", "mxquat             ");
    print_control_sci (buf, tmp_field -> md_opts[12], "\n# Quaternion tolerance: ", NULL, "quater              ");
  }
 
  if (tmp_field -> md_opts[13] == 1.0)
  {
      print_info ("\n\n# Initiate impact on particle\n#  - with particle index: ", NULL, buf);
      str = g_strdup_printf ("%d", (int)tmp_field -> md_opts[14]);
      print_info (str, NULL, buf);
      print_info ("\n#  - at MD step: ", NULL, buf);
      str = g_strdup_printf ("%d", (int)tmp_field -> md_opts[15]);
      print_info (str, NULL, buf);
      g_free (str);
      print_info ("\n#  - with energy (k eV): ", NULL, buf);
      str = g_strdup_printf ("%f", tmp_field -> md_opts[16]);
      print_info (str, NULL, buf);
      g_free (str);
      print_info ("\n#  - direction (x, y, z): ", NULL, buf);
      str = g_strdup_printf ("%f %f %f", tmp_field -> md_opts[17], tmp_field -> md_opts[18], tmp_field -> md_opts[19]);
      print_info (str, NULL, buf);
      g_free (str);
      print_info ("\n", NULL, buf);
      print_info ("impact             ", "bold", buf);
      for (k=14; k<16; k++) print_int (buf, (int)tmp_field -> md_opts[k]);
      for (k=16; k<20; k++) print_float (buf, tmp_field -> md_opts[k]);
  }
 
 
  if (tmp_field -> equi_opts[0] == 1.0)
  {
    // Equilibration information
    print_info ("\n\n# Equilibration information", NULL, buf);
    print_control_int (buf, (int)tmp_field -> equi_opts[1], "\n# Equilibrate during: ", " MD step(s)", "equil              ");
    if (tmp_field -> equi_opts[2] == 1.0)
    {
      print_control_int (buf, (int)tmp_field -> equi_opts[3], "\n# During equilibration: rescale system temperature every: ", " MD step(s)", "scale              ");
    }
    if (tmp_field -> equi_opts[4] == 1.0)
    {
      print_control_float (buf, tmp_field -> equi_opts[5], "\n# During equilibration: cap forces, with fmax= ", " Kb T Ang-1", "cap                ");
    }
    if (tmp_field -> equi_opts[6] == 1.0)
    {
      print_control_int (buf, (int)tmp_field -> equi_opts[7], "\n# During equilibration: resample the instantaneous momenta distribution every: ", " MD step(s)", "regaus             ");
    }
    if (tmp_field -> equi_opts[8] == 1.0)
    {
      str = g_strdup_printf ("\n# Every %d step(s) during equilibration: minimize %s with target %s= %f\n",
                             (int)tmp_field -> equi_opts[11], min_key[(int)tmp_field -> equi_opts[9]], min_key[(int)tmp_field -> equi_opts[9]], tmp_field -> equi_opts[10]);
      print_control_key (buf, str, "minim              ");
      g_free (str);
      print_string (buf, min_key[(int)tmp_field -> equi_opts[9]]);
      print_int (buf, (int)tmp_field -> equi_opts[11]);
      print_float (buf, tmp_field -> equi_opts[10]);
      print_info ("\n", NULL, buf);
    }
    if (tmp_field -> equi_opts[12] == 1.0)
    {
      str = g_strdup_printf ("# At the start of the equilibration: minimize %s with target %s= %f\n",
                             min_key[(int)tmp_field -> equi_opts[13]], min_key[(int)tmp_field -> equi_opts[13]], tmp_field -> equi_opts[14]);
      print_control_key (buf, str, "optim              ");
      g_free (str);
      print_string (buf, min_key[(int)tmp_field -> equi_opts[13]]);
      print_float (buf, tmp_field -> equi_opts[14]);
      print_info ("\n", NULL, buf);
    }
    if (tmp_field -> equi_opts[15] == 1.0)
    {
      print_control_key (buf, "# During equilibration: perform a zero temperature MD minimization\n", "zero");
      print_info ("\n", NULL, buf);
    }
    if (tmp_field -> equi_opts[16] == 1.0)
    {
      print_control_key (buf, "# Include equilibration data in overall statistics\n", "collect");
      print_info ("\n", NULL, buf);
    }
  }
 
  if (print_ana())
  {
    print_info ("\n# Analysis information", NULL, buf);
    if (tmp_field -> ana_opts[0] == 1.0)
    {
      print_control_string (buf, "all", "\n# Calculate and collect all intra-molecular PDFs", NULL, "ana                ");
      for (k=1; k<3; k++) print_int (buf, (int)tmp_field -> ana_opts[k]);
      print_float (buf, tmp_field -> ana_opts[3]);
    }
    if (tmp_field -> ana_opts[4] == 1.0)
    {
      print_control_string (buf, "bon", "\n# Calculate and collect bonds PDFs", NULL, "ana                ");
      for (k=5; k<6; k++) print_int (buf, (int)tmp_field -> ana_opts[k]);
      print_float (buf, tmp_field -> ana_opts[7]);
    }
    if (tmp_field -> ana_opts[8] == 1.0)
    {
      print_control_string (buf, "ang", "\n# Calculate and collect angles PDFs", NULL, "ana                ");
      for (k=9; k<11; k++) print_int (buf, (int)tmp_field -> ana_opts[k]);
    }
    if (tmp_field -> ana_opts[11] == 1.0)
    {
      print_control_string (buf, "dih", "\n# Calculate and collect dihedrals PDFs", NULL, "ana                ");
      for (k=12; k<14; k++) print_int (buf, (int)tmp_field -> ana_opts[k]);
    }
    if (tmp_field -> ana_opts[14] == 1.0)
    {
      print_control_string (buf, "inv", "\n# Calculate and collect inversions PDFs", NULL, "ana                ");
      for (k=15; k<17; k++) print_int (buf, (int)tmp_field -> ana_opts[k]);
    }
    print_control_string (buf, "ana", "\n# Print any opted for analysis inter and intra-molecular PDFs", NULL, "print              ");
  }
 
  print_info ("\n", NULL, buf);
 
  if (tmp_field -> out_opts[21] == 1.0 || tmp_field -> out_opts[27] == 1.0)
  {
    print_control_float (buf, tmp_field -> out_opts[23], "\n# Bin size for RDfs and Z-density distribution: ", " Ang.", "binsize            ");
  }
  if (tmp_field -> out_opts[21] == 1.0)
  {
    print_control_int (buf, (int)tmp_field -> out_opts[22], "\n# Calculate and collect radial distribution functions every: ", " MD step(s)", "rdf                ");
    print_info ("\n", NULL, buf);
    print_control_string (buf, "rdf", NULL, NULL, "print              ");
  }
  if (tmp_field -> out_opts[27] == 1.0)
  {
    print_control_int (buf, (int)tmp_field -> out_opts[28], "\n# Calculate and collect Z-density profile every: ", " MD step(s)", "zden               ");
    print_info ("\n", NULL, buf);
    print_control_string (buf, "zden", NULL, NULL, "print              ");
  }
  if (tmp_field -> out_opts[24] == 1.0)
  {
    print_control_key (buf, "\n# Velocity autocorrelation functions, VAFs\n", "vaf                ");
    for (k=25; k<27; k++) print_int (buf, (int)tmp_field -> out_opts[k]);
    print_info ("\n", NULL, buf);
    print_control_string (buf, "vaf", NULL, NULL, "print              ");
    if (tmp_field -> out_opts[29] == 1.0)
    {
      print_control_string (buf, "vafav", "\n# Ignore time averaging for the VAFs", NULL, "no                 ");
    }
  }
 
  if ((int)tmp_field -> out_opts[0] || (int)tmp_field -> out_opts[4] || (int)tmp_field -> out_opts[8]
   || (int)tmp_field -> out_opts[12] || (int)tmp_field -> out_opts[15] || (int)tmp_field -> out_opts[17] || (int)tmp_field -> out_opts[19])
  {
    print_info ("\n\n# Output information", NULL, buf);
    if ((int)tmp_field -> out_opts[0])
    {
      print_control_key (buf, "\n# Write defects trajectory file, DEFECTS\n", "defe               ");
      for (k=1; k<3; k++) print_int (buf, (int)tmp_field -> out_opts[k]);
      print_float (buf, tmp_field -> out_opts[3]);
    }
    if ((int)tmp_field -> out_opts[4])
    {
      print_control_key (buf, "\n# Write displacement trajectory file, RSDDAT\n", "disp               ");
      for (k=5; k<7; k++) print_int (buf, (int)tmp_field -> out_opts[k]);
      print_float (buf, tmp_field -> out_opts[7]);
    }
    if ((int)tmp_field -> out_opts[8])
    {
      print_control_key (buf, "\n# Write HISTORY file\n", "traj               ");
      for (k=9; k<11; k++) print_int (buf, (int)tmp_field -> out_opts[k]);
      print_float (buf, tmp_field -> out_opts[11]);
    }
    if ((int)tmp_field -> out_opts[12])
    {
      print_control_key (buf, "\n# Write MSDTMP file\n", "msdtmp             ");
      for (k=13; k<15; k++) print_int (buf, (int)tmp_field -> out_opts[k]);
    }
    if ((int)tmp_field -> out_opts[15])
    {
      print_control_int (buf, (int)tmp_field -> out_opts[16], "\n# Print system data every: ", " MD step(s)", "print              ");
    }
    if ((int)tmp_field -> out_opts[17])
    {
      print_control_int (buf, (int)tmp_field -> out_opts[18], "\n# Accumulate statics data every: ", " MD step(s)", "stats              ");
    }
    if ((int)tmp_field -> out_opts[19])
    {
      print_control_int (buf, (int)tmp_field -> out_opts[20], "\n# Set rolling average stack to: ", " MD step(s)", "stack              ");
    }
  }
 
  print_control_int (buf, (int)tmp_field -> out_opts[30], "\n# Dump restart information every: ", " MD step(s)", "dump               ");
 
  for (i=0; i<2; i++)
  {
    if (tmp_field -> io_opts[2*i] == 1.0)
    {
      print_control_float (buf, tmp_field -> io_opts[2*i+1], time_inf[i], " s", time_key[i]);
    }
  }
  print_info ("\n", NULL, buf);
  for (i=0; i<2; i++)
  {
    j=4 + i*6;
    if (tmp_field -> io_opts[j] == 1.0)
    {
      j ++;
      print_info (io_inf[i], NULL, buf);
      print_info ("#  - method = ", NULL, buf);
      print_info (io_rw_m[(int)tmp_field -> io_opts[j]], NULL, buf);
      j++;
      if (i)
      {
        if (tmp_field -> io_opts[j-1] == 3.0)
        {
          print_info ("\n#  - precision = ", NULL, buf);
          print_info (io_pres[(int)tmp_field -> io_opts[j]], NULL, buf);
        }
        j ++;
        print_info ("\n#  - type = ", NULL, buf);
        print_info (io_typ[(int)tmp_field -> io_opts[j]], NULL, buf);
        j++;
      }
      if (tmp_field -> io_opts[4+7*i] != 2.0)
      {
        print_info ("\n#  - j, reader count = ", NULL, buf);
        str_a = g_strdup_printf ("%d", (int)tmp_field -> io_opts[j]);
        print_info (str_a, NULL, buf);
      }
      j++;
      if (tmp_field -> io_opts[4+7*i] != 2.0)
      {
        print_info ("\n#  - k, batch size = ", NULL, buf);
        str_b = g_strdup_printf ("%d", (int)tmp_field -> io_opts[j]);
        print_info (str_b, NULL, buf);
      }
      j++;
      print_info ("\n#  - l, buffer size = ", NULL, buf);
      str_c = g_strdup_printf ("%d", (int)tmp_field -> io_opts[j]);
      print_info (str_c, NULL, buf);
      j++;
      if (tmp_field -> io_opts[4+7*i] != 2.0)
      {
        print_info ("\n#  - e, parallel error check is ", NULL, buf);
        print_info (io_pec[(int)tmp_field -> io_opts[j]], NULL, buf);
      }
      print_info (io_key[i], "bold", buf);
      print_info (io_meth[(int)tmp_field -> io_opts[5+6*i]], "bold_green", buf);
      if (i)
      {
        if (tmp_field -> io_opts[11] == 3.0)
        {
          print_info (io_pres[(int)tmp_field -> io_opts[12]], "bold_green", buf);
        }
        print_info (" ", NULL, buf);
        print_info (io_typ[(int)tmp_field -> io_opts[13]], "bold_green", buf);
      }
      if (tmp_field -> io_opts[4+7*i] != 2.0)
      {
        print_info (" ", NULL, buf);
        print_info (str_a, "bold_blue", buf);
        g_free (str_a);
        print_info (" ", NULL, buf);
        print_info (str_b, "bold_blue", buf);
        g_free (str_b);
      }
      print_info (" ", NULL, buf);
      print_info (str_c, "bold_blue", buf);
      g_free (str_c);
      if (tmp_field -> io_opts[4+7*i] != 2.0)
      {
        (tmp_field -> io_opts[j] == 0.0) ? print_string (buf, "N") : print_string (buf, "Y");
      }
      print_info ("\n", NULL, buf);
      j++;
    }
  }
  if (tmp_field -> io_opts[18] == 1.0)
  {
    print_control_key (buf, "\n# Seeds for the random number generators\n", "seed               ");
    for (i=19; i<22; i++) print_int (buf, (int)tmp_field -> io_opts[i]);
    print_info ("\n", NULL, buf);
  }
  if (tmp_field -> io_opts[22] == 1.0)
  {
    print_control_key (buf, "\n# Limits to 2 the number of processors in z direction for slab simulations\n", "slab");
  }
 
  print_info ("\n\n", NULL, buf);
  print_info ("finish", "bold", buf); // Close the CONTROL file
}