interface.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: 'interface.c'
*
* Contains:
*
 
 - General messaging functions
 
*
* List of functions:
 
  int dummy_ask_ (char * question);
  int iask (char * question, char * lab, int id, GtkWidget * win);
 
  gboolean ask_yes_no (gchar * title, gchar * text, int type, GtkWidget * widg);
 
  G_MODULE_EXPORT gboolean leaving_question (GtkWindow * widget, gpointer data);
  G_MODULE_EXPORT gboolean leaving_question (GtkWidget * widget, GdkEvent * event, gpointer data);
 
  gchar * exact_name (gchar * name);
  gchar * cask (char * question,  char * lab, int id, char * old, GtkWidget * win);
  gchar * textcolor (int i);
  gchar * env_name (project * this_proj, int g, int s, int f, GtkTextBuffer * buffer);
 
  void show_web (GtkWidget * dialog, int id);
  void show_info (char * information, int val, GtkWidget * win);
  void show_warning (char * warning, GtkWidget * win);
  void show_warning_ (char * warning, char * sub, char * tab);
  void show_error (char * error, int val, GtkWidget * win);
  void show_error_ (char * error, char * sub, char * tab);
  void init_data_ (int * nats, int * nspc, int * stps, int * cid);
  void print_info  (gchar * str, gchar * stag, GtkTextBuffer * buffer);
  void lattice_info_ (int * bid, double * volume, double * density,
                       double dvects[3][3], double rvects[3][3], double mod[3], double ang[3],
                       double f_to_c[3][3], double c_to_f[3][3]);
  void send_chem_info_ (int prop[active_project -> nspec]);
  void update_after_calc (int calc);
 
  G_MODULE_EXPORT void create_about_dialog (GtkWidget * widg, gpointer data);
  G_MODULE_EXPORT void run_yes_no (GtkDialog * dial, gint response_id, gpointer data);
  G_MODULE_EXPORT void on_answer_changed (GtkWidget * widg, gpointer data);
  G_MODULE_EXPORT void run_iask (GtkDialog * iask, gint response_id, gpointer data);
  G_MODULE_EXPORT void run_cask (GtkDialog * cask, gint response_id, gpointer data);
 
  GtkWidget * addweb (int id);
  GtkWidget * show_pop (char * pop, GtkWidget * pwin);
 
*/
 
#include "global.h"
#include "bind.h"
#include "callbacks.h"
#include "project.h"
#include "curve.h"
#include "affero.h"
 
extern gchar * substitute_string (gchar * init, gchar * o_motif, gchar * n_motif);
 
GtkWidget * answer;
 
/* Old version to make url/email in about dialog clickable */
/* void about_dialog_handle_url (GtkAboutDialog * dialog, const gchar * link, gpointer data)
{
  GtkWidget * error_dialog;
  gchar * url, * escaped;
  g_return_if_fail (GTK_IS_ABOUT_DIALOG (dialog));
  g_return_if_fail (link != NULL);
 
/ * simple check if this is an email address * /
  if (! g_str_has_prefix (link, "mailto:") && strchr (link, '@') != NULL)
  {
    escaped = g_uri_escape_string (link, NULL, FALSE);
    url = g_strdup_printf ("mailto:%s", escaped);
    g_free (escaped);
  }
  else
  {
    url = g_strdup_printf ("%s", link);
  }
 
#ifdef G_OS_WIN32
 HINSTANCE h;
 h = ShellExecute (NULL, "open", url, NULL, NULL, SW_SHOWNORMAL);
 if ((int)h <= 32)
#else
#ifdef GTK4
  // gtk_show_uri (GTK_WINDOW (dialog), url, gtk_event_controller_get_current_event_time ( , ));
#else
  GError * error = NULL;
  gtk_show_uri_on_window (GTK_WINDOW (dialog), url, gtk_get_current_event_time (), & error);
  if (error != NULL)
#endif
#endif
  {
    gchar * uri = g_strdup_printf ("Failed to open link:\n%s", url);
    error_dialog = gtk_message_dialog_new (GTK_WINDOW (dialog),
                                           GTK_DIALOG_DESTROY_WITH_PARENT,
                                           GTK_MESSAGE_ERROR, GTK_BUTTONS_OK,
                                           "Impossible to open link: ");
    gtk_message_dialog_format_secondary_text (GTK_MESSAGE_DIALOG (dialog), "%s", uri);
    run_this_gtk_dialog (error_dialog, G_CALLBACK(run_destroy_dialog), NULL);
    g_free (uri);
  }
  g_free (url);
} */
 
GtkWidget * addweb (int id)
{
  GtkWidget * web;
  const gchar * contact = " Please contact me at:\n";
  const gchar * seb     = " Dr. Sébastien Le Roux ";
  GtkWidget * eseb;
  GtkWidget * vbox;
  GtkWidget * hbox;
  const gchar * or = "\n Or check the website for information\n";
  if (id)
  {
    web = gtk_link_button_new_with_label (ATOMES_URL, "Visit the project's website");
  }
  gchar * mailto = g_strdup_printf ("mailo:%s", PACKAGE_BUGREPORT);
  gchar * mailsh = g_strdup_printf ("<%s>",PACKAGE_BUGREPORT);
  eseb = gtk_link_button_new_with_label (mailto, mailsh);
  g_free (mailto);
  g_free (mailsh);
  vbox = create_vbox (BSEP);
  if (id) add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, gtk_label_new (contact), FALSE, FALSE, 0);
  hbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, hbox, FALSE, FALSE, 0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, gtk_label_new (seb), FALSE, FALSE, 10);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, eseb, FALSE, FALSE, 0);
  if (id)
  {
    add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, gtk_label_new (or), FALSE, FALSE, 0);
    add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, web, FALSE, FALSE, 0);
  }
  return (vbox);
}
 
G_MODULE_EXPORT void create_about_dialog (GtkWidget * widg, gpointer data)
{
  GtkWidget * aboutdialog;
#ifdef GTK4
  GdkPaintable * atomes_logo = gtk_image_get_paintable (GTK_IMAGE(gtk_image_new_from_file(PACKAGE_LAGPL)));
#else
  GdkPixbuf * atomes_logo = gdk_pixbuf_new_from_file (PACKAGE_LAGPL, NULL);
#endif
  const gchar *authors[] = {"Dr. Sébastien Le Roux <sebastien.leroux@ipcms.unistra.fr>", "", NULL};
  const gchar * weblabel = "https://atomes.ipcms.fr";
  const gchar * comments = "Visualization, analyzis, creation/edition and post-processing of atomistic models !";
  const gchar * copyrights = "Copyright © 2024 \nDr. Sébastien Le Roux";
 
  // gtk_about_dialog_set_url_hook (about_dialog_handle_url, NULL, NULL);
  // gtk_about_dialog_set_email_hook (about_dialog_handle_url, NULL, NULL);
 
  aboutdialog = gtk_about_dialog_new ();
  gtk_about_dialog_set_logo (GTK_ABOUT_DIALOG(aboutdialog), atomes_logo);
  gtk_about_dialog_set_version (GTK_ABOUT_DIALOG(aboutdialog), VERSION);
  gchar * str = g_strdup_printf ("%s", PACKAGE);
  gtk_about_dialog_set_program_name (GTK_ABOUT_DIALOG(aboutdialog), str);
  g_free (str);
  gtk_about_dialog_set_comments (GTK_ABOUT_DIALOG(aboutdialog), comments);
  gtk_about_dialog_set_website (GTK_ABOUT_DIALOG(aboutdialog), g_strdup_printf("%s", ATOMES_URL));
  gtk_about_dialog_set_website_label (GTK_ABOUT_DIALOG(aboutdialog), weblabel);
  gtk_about_dialog_set_authors (GTK_ABOUT_DIALOG(aboutdialog), authors);
  gtk_about_dialog_set_copyright (GTK_ABOUT_DIALOG(aboutdialog), copyrights);
  gtk_about_dialog_set_license (GTK_ABOUT_DIALOG(aboutdialog), affero_license);
  gtk_about_dialog_set_license_type (GTK_ABOUT_DIALOG(aboutdialog), GTK_LICENSE_CUSTOM);
  gtk_about_dialog_set_wrap_license (GTK_ABOUT_DIALOG(aboutdialog), FALSE);
  run_this_gtk_dialog (aboutdialog,  G_CALLBACK(destroy_this_dialog), NULL);
}
 
void show_web (GtkWidget * dialog, int id)
{
  GtkWidget * box  = dialog_get_content_area (dialog);
  GtkWidget * theweb = addweb (id);
  show_the_widgets (theweb);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, box, theweb, FALSE, FALSE, 0);
  show_the_widgets (box);
}
 
void show_info (char * information, int val, GtkWidget * win)
{
  gchar * info=NULL;
  if (val < 0)
  {
    info = g_strdup_printf ("%s\n%s", information, ifbug);
  }
  else
  {
    info = g_strdup_printf ("%s", information);
  }
 
  GtkWidget * dialog = message_dialogmodal (info, "Information", GTK_MESSAGE_INFO, GTK_BUTTONS_OK, win);
  if (val != 0) show_web (dialog, (val < 0) ? 0 : val);
  run_this_gtk_dialog (dialog, G_CALLBACK(run_destroy_dialog), NULL);
  g_free (info);
}
 
void show_warning (char * warning, GtkWidget * win)
{
  GtkWidget * dialog = message_dialogmodal (warning,  "Warning", GTK_MESSAGE_WARNING, GTK_BUTTONS_OK, win);
  run_this_gtk_dialog (dialog, G_CALLBACK(run_destroy_dialog), NULL);
}
 
void show_warning_ (char * warning, char * sub, char * tab)
{
  /* This function is called from fortran 90 */
  gchar * wtot=NULL;
  wtot = g_strdup_printf ("%s\n%s\n%s", warning, sub, tab);
  show_warning (wtot, MainWindow);
  g_free (wtot);
}
 
void show_error (char * error, int val, GtkWidget * win)
{
  gchar * etot=NULL;
  if (val)
  {
    etot = g_strdup_printf ("%s", error);
  }
  else
  {
    etot = g_strdup_printf ("%s\n%s", error, ifbug);
  }
  GtkWidget * dialog = message_dialogmodal (etot, "Error", GTK_MESSAGE_ERROR, GTK_BUTTONS_OK, win);
  show_web (dialog, val);
  g_warning ("%s", etot);
  run_this_gtk_dialog (dialog, G_CALLBACK(run_destroy_dialog), NULL);
  g_free (etot);
}
 
void show_error_ (char * error, char * sub, char * tab)
{
  /* This function is called from fortran 90 */
  gchar * etot=NULL;
  etot = g_strdup_printf ("%s\n\t%s\n\t%s", error, sub, tab);
  show_error (etot, 0, MainWindow);
  g_free (etot);
}
 
gboolean res_yes_no;
 
G_MODULE_EXPORT void run_yes_no (GtkDialog * dial, gint response_id, gpointer data)
{
  res_yes_no = (response_id == GTK_RESPONSE_YES) ? TRUE : FALSE;
  destroy_this_dialog (dial);
}
 
gboolean ask_yes_no (gchar * title, gchar * text, int type, GtkWidget * widg)
{
  GtkWidget * dialog = message_dialogmodal (text, title, type, GTK_BUTTONS_YES_NO, widg);
  run_this_gtk_dialog (dialog, G_CALLBACK(run_yes_no), NULL);
  return res_yes_no;
}
 
gchar * exact_name (gchar * name)
{
  return substitute_string (name, " ", NULL);
}
 
GtkWidget * show_pop (char * pop, GtkWidget * pwin)
{
  GtkWidget * wpop = create_win ("Information", pwin, TRUE, FALSE);
  gtk_widget_set_size_request (wpop, 600, 80);
#ifdef GTK3
  gtk_window_set_position (GTK_WINDOW (wpop), GTK_WIN_POS_CENTER);
#endif
  GtkWidget * hpop = create_hbox (0);
  add_container_child (CONTAINER_WIN, wpop, hpop);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hpop, stock_image(EXECUTE), TRUE, TRUE, 0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hpop, gtk_label_new (pop), TRUE, TRUE, 0);
  show_the_widgets (wpop);
  return (wpop);
}
 
#ifdef GTK4
G_MODULE_EXPORT gboolean leaving_question (GtkWindow * widget, gpointer data)
#else
G_MODULE_EXPORT gboolean leaving_question (GtkWidget * widget, GdkEvent * event, gpointer data)
#endif
{
  if (ask_yes_no ("Leaving ?!", "Are you sure you want to quit ?", GTK_MESSAGE_QUESTION, MainWindow))
  {
    quit_gtk ();
  }
  else
  {
    show_the_widgets (MainWindow);
  }
  return TRUE;
}
 
int dummy_ask_ (char * question)
{
  GtkWidget * dask = message_dialogmodal (question, "Parameter required", GTK_MESSAGE_INFO, GTK_BUTTONS_YES_NO, MainWindow);
  run_this_gtk_dialog (dask, G_CALLBACK(run_yes_no), NULL);
  return (res_yes_no) ? 0 : -1;
}
 
extern  gchar * field_init[3];
gchar * coord_type[3]={"Cartesian",
                       "Atomic units",
                       "Fractional"};
gchar * npt_type[4]={"A\tB\tC\t&#x3B1;\t&#x3B2;\t&#x263;",
                     "A\tB\tC\n&#x3B1;\t&#x3B2;\t&#x263;",
                     "a<sub>x</sub>\ta<sub>y</sub>\ta<sub>z</sub>\tb<sub>x</sub>\tb<sub>y</sub>\tb<sub>z</sub>\tc<sub>x</sub>\tc<sub>y</sub>\tc<sub>z</sub>",
                     "a<sub>x</sub>\ta<sub>y</sub>\ta<sub>z</sub>\nb<sub>x</sub>\tb<sub>y</sub>\tb<sub>z</sub>\nc<sub>x</sub>\tc<sub>y</sub>\tc<sub>z</sub>"};
gchar * npt_info[3]={"1 line by step, as many lines as MD steps",
                     "2 lines by step, twice as many lines as MD steps",
                     "3 lines by step, three times as many lines as MD steps"};
GtkWidget * answer_info;
 
G_MODULE_EXPORT void on_answer_changed (GtkWidget * widg, gpointer data)
{
  int i, j;
  i = gtk_combo_box_get_active (GTK_COMBO_BOX(widg));
  j = (! i || i == 2) ? 0 : (i == 1) ? 1 : 2;
  gtk_label_set_text (GTK_LABEL(answer_info), npt_info[j]);
}
 
int res_int;
 
G_MODULE_EXPORT void run_iask (GtkDialog * iask, gint response_id, gpointer data)
{
  int i = GPOINTER_TO_INT(data);
  gboolean done = FALSE;
  const gchar * riask;
  if (response_id == GTK_RESPONSE_OK)
  {
    if (i == 0 || i > 3)
    {
      riask = entry_get_text (GTK_ENTRY(answer));
      res_int = string_to_double ((gpointer)riask);
      if (i > 4)
      {
        if (res_int > 0 && res_int < i+1)
        {
          done = TRUE;
          res_int --;
        }
      }
      else if (res_int > 0)
      {
        done = TRUE;
      }
    }
    else
    {
      done = TRUE;
      res_int = gtk_combo_box_get_active (GTK_COMBO_BOX(answer));
    }
  }
  if (done) destroy_this_dialog (iask);
}
 
int iask (char * question, char * lab, int id, GtkWidget * win)
{
  GtkWidget * iask;
  GtkWidget * vbox;
  GtkWidget * hboxa;
  GtkWidget * quest;
  int i;
  iask = message_dialogmodal (question, "Parameter Required", GTK_MESSAGE_INFO, GTK_BUTTONS_OK, win);
  vbox = dialog_get_content_area (iask);
  gtk_box_set_spacing (GTK_BOX(vbox), 15);
  hboxa = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, hboxa, TRUE, TRUE, 0);
  quest = gtk_label_new (lab);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hboxa, quest, TRUE, TRUE, 0);
 
  if (id == 0 || id > 3)
  {
    answer = gtk_entry_new ();
    gtk_widget_set_size_request (answer, 100, -1);
    gtk_entry_set_alignment (GTK_ENTRY(answer), 1.0);
  }
  else
  {
    if (id < 3)
    {
      answer = create_combo ();
      gtk_widget_set_size_request (answer, -1, 40);
      if (id < 0) for (i=0; i<3; i++) combo_text_append (answer, field_init[i]);
      if (id == 1) for (i=0; i<3; i++) combo_text_append (answer, coord_type[i]);
      if (id == 2) for (i=0; i<NCFORMATS; i++) combo_text_append (answer, coord_files[i]);
    }
    else
    {
      GtkTreeIter iter;
      GtkTreeStore * store = store = gtk_tree_store_new (1, G_TYPE_STRING);
      for (i=0; i<4; i++)
      {
        gtk_tree_store_append (store, & iter, NULL);
        gtk_tree_store_set (store, & iter, 0, npt_type[i], -1);
      }
      answer = gtk_combo_box_new_with_model (GTK_TREE_MODEL(store));
      GtkCellRenderer * renderer = gtk_cell_renderer_combo_new ();
      gtk_cell_layout_pack_start (GTK_CELL_LAYOUT (answer), renderer, TRUE);
      gtk_cell_layout_set_attributes (GTK_CELL_LAYOUT (answer), renderer, "text", 0, NULL);
      GList * cell_list = gtk_cell_layout_get_cells (GTK_CELL_LAYOUT(answer));
      if(cell_list && cell_list -> data)
      {
        gtk_cell_layout_set_attributes(GTK_CELL_LAYOUT(answer), cell_list -> data, "markup", 0, NULL);
      }
    }
    gtk_combo_box_set_active (GTK_COMBO_BOX(answer), 0);
  }
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hboxa, answer, FALSE, FALSE, 10);
  if (id == 3)
  {
    answer_info = markup_label(npt_info[0], -1, -1, 0.5, 0.5);
    add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, answer_info, FALSE, FALSE, 5);
    g_signal_connect(G_OBJECT(answer), "changed", G_CALLBACK(on_answer_changed), NULL);
  }
 
  run_this_gtk_dialog (iask, G_CALLBACK(run_iask), GINT_TO_POINTER(id));
  return res_int;
}
 
gchar * res_char;
 
G_MODULE_EXPORT void run_cask (GtkDialog * cask, gint response_id, gpointer data)
{
  int i = GPOINTER_TO_INT(data);
  gboolean done = FALSE;
  if (i < 0)
  {
    while (! done)
    {
      if (response_id == GTK_RESPONSE_OK)
      {
        res_char = g_strdup_printf ("%s", entry_get_text (GTK_ENTRY(answer)));
        done = TRUE;
      }
    }
  }
  else
  {
    if (response_id == GTK_RESPONSE_OK)
    {
      res_char = g_strdup_printf ("%s", entry_get_text (GTK_ENTRY(answer)));
    }
    else
    {
      res_char = NULL;
    }
    done = TRUE;
  }
  if (done) destroy_this_dialog (cask);
}
 
gchar * cask (char * question,  char * lab, int id, char * old, GtkWidget * win)
{
  GtkWidget * cask;
  GtkWidget * dialog_ask;
  GtkWidget * hboxa;
  GtkWidget * quest;
  res_char = NULL;
  cask = message_dialogmodal (question, "Parameter required", GTK_MESSAGE_INFO, GTK_BUTTONS_OK, win);
  dialog_ask = dialog_get_content_area (cask);
  gtk_box_set_spacing (GTK_BOX(dialog_ask), 15);
 
  hboxa = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, dialog_ask, hboxa, TRUE, TRUE, 0);
  show_the_widgets (hboxa);
  quest = gtk_label_new (lab);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hboxa, quest, TRUE, TRUE, 0);
  show_the_widgets (quest);
  answer = gtk_entry_new ();
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hboxa, answer, TRUE, TRUE, 0);
  gtk_widget_set_size_request (answer, 50, -1);
  gtk_entry_set_alignment (GTK_ENTRY(answer), 1.0);
  update_entry_text (GTK_ENTRY(answer), old);
  run_this_gtk_dialog (cask, G_CALLBACK(run_cask), GINT_TO_POINTER(id));
 
  return (res_char);
}
 
void init_data_ (int * nats, int * nspc, int * stps, int * cid)
{
  active_project -> natomes = * nats;
  active_project -> nspec = * nspc;
  active_project -> steps = * stps;
  alloc_proj_data (active_project, * cid);
  if (* cid) active_chem = active_project -> chemistry;
}
 
void spec_data_ (int * status, int * ind, int * atd, int * nsp,
                 char * lbel, char * el_nme,
                 double * amss, double * rdus,
                 double * nscatt, double * xscatt)
{
  int id = * ind;
  active_chem -> label[id]= g_strdup_printf("%s", lbel);
  active_chem -> element[id]= g_strdup_printf("%s", el_nme);
  if (* status)
  {
    active_chem -> nsps[id] = * nsp;
    active_chem -> chem_prop[CHEM_Z][id] = (double) * atd;
    active_chem -> chem_prop[CHEM_M][id] = * amss;
    active_chem -> chem_prop[CHEM_R][id] = * rdus;
    active_chem -> chem_prop[CHEM_N][id] = * nscatt;
    active_chem -> chem_prop[CHEM_X][id] = * xscatt;
  }
}
 
void print_info  (gchar * str, gchar * stag, GtkTextBuffer * buffer)
{
  GtkTextIter bEnd;
  GtkTextTag * tag;
 
  gtk_text_buffer_get_end_iter (buffer, &bEnd);
  if (stag != NULL)
  {
    tag = gtk_text_tag_table_lookup (gtk_text_buffer_get_tag_table(buffer), stag);
    gtk_text_buffer_insert_with_tags (buffer, &bEnd, str, -1, tag, NULL);
  }
  else
  {
    tag = gtk_text_tag_table_lookup (gtk_text_buffer_get_tag_table(buffer), "default-size");
    gtk_text_buffer_insert_with_tags (buffer, &bEnd, str, -1, tag, NULL);
  }
}
 
gchar * textcolor (int i)
{
  gchar * col = NULL;
  switch (i - i * (i / 9))
  {
    case 0:
      col = g_strdup_printf ("red");
      break;
    case 1:
      col = g_strdup_printf ("blue");
      break;
    case 2:
      col = g_strdup_printf ("cyan");
      break;
    case 3:
      col = g_strdup_printf ("green");
      break;
    case 4:
      col = g_strdup_printf ("light_green");
      break;
    case 5:
      col = g_strdup_printf ("yellow");
      break;
    case 6:
      col = g_strdup_printf ("orange");
      break;
    case 7:
      col = g_strdup_printf ("violet");
      break;
    case 8:
      col = g_strdup_printf ("pink");
      break;
  }
  return col;
}
 
void lattice_info_ (int * bid, double * volume, double * density,
                    double dvects[3][3], double rvects[3][3], double mod[3], double ang[3],
                    double f_to_c[3][3], double c_to_f[3][3])
{
  int i, j;
  for ( i=0; i<3; i++)
  {
    for (j=0; j<3; j++)
    {
      active_cell -> box[* bid].vect[i][j] = dvects[j][i];
      active_cell -> box[* bid].rvect[i][j] = rvects[j][i];
    }
    active_cell -> box[* bid].param[0][i] = mod[i];
    active_cell -> box[* bid].param[1][i] = ang[i];
  }
  active_cell -> box[* bid].frac_to_cart = mat4(f_to_c[0][0], f_to_c[0][1], f_to_c[0][2], 0.0,
                                                f_to_c[1][0], f_to_c[1][1], f_to_c[1][2], 0.0,
                                                f_to_c[2][0], f_to_c[2][1], f_to_c[2][2], 0.0,
                                                0.0, 0.0, 0.0, 0.0);
  active_cell -> box[* bid].cart_to_frac = mat4(c_to_f[0][0], c_to_f[0][1], c_to_f[0][2], 0.0,
                                                c_to_f[1][0], c_to_f[1][1], c_to_f[1][2], 0.0,
                                                c_to_f[2][0], c_to_f[2][1], c_to_f[2][2], 0.0,
                                                0.0, 0.0, 0.0, 0.0);
#ifdef DEBUG
  // m4_print (active_cell -> box[* bid].frac_to_cart);
  // m4_print (active_cell -> box[* bid].cart_to_frac);
#endif
  active_cell -> box[* bid].vol = * volume;
  active_cell -> box[* bid].dens = * density;
  if ((active_cell -> npt && * bid == active_project -> steps-1) || ! active_cell -> npt)
  {
    active_project -> max[GR] = fdmax_ (& active_cell -> ltype);
    active_project -> min[SQ] = active_project -> min[SK] = fkmin_ (& active_cell -> ltype);
    int i, j;
    active_cell -> volume = active_cell -> density = 0.0;
    i = (active_cell -> npt) ? active_project -> steps : 1;
    for (j=0; j<i; j++)
    {
      active_cell -> volume += active_cell -> box[j].vol;
      active_cell -> density += active_cell -> box[j].dens;
    }
    active_cell -> volume /= i;
    active_cell -> density /= i;
  }
}
 
void send_chem_info_ (int prop[active_project -> nspec])
{
  int i;
  for (i=0; i<active_project -> nspec; i++)
  {
    active_chem -> formula[i] = prop[i];
  }
}
 
gchar * env_name (project * this_proj, int g, int s, int f, GtkTextBuffer * buffer)
{
  int l, m;
  gchar * spec = exact_name(this_proj -> chemistry -> label[s]);
  gchar * stra;
  gchar * strb;
 
  m = 0;
  for (l=0; l<this_proj -> nspec; l++)
  {
    m += this_proj -> coord -> partial_geo[s][g][l];
  }
  if (m > 0)
  {
    stra = g_strdup_printf ("%s [", spec);
    if (buffer != NULL)
    {
      print_info (spec, textcolor(s), buffer);
      print_info ("[", "bold", buffer);
    }
    for (l=0; l<this_proj -> nspec; l++)
    {
      m = this_proj -> coord -> partial_geo[s][g][l];
      if (m > 1)
      {
        if (f == 1)
        {
          strb = g_strdup_printf ("%s%s<sub>%d</sub>", stra, exact_name(this_proj -> chemistry -> label[l]), m);
        }
        else
        {
          strb = g_strdup_printf ("%s%s%d", stra, exact_name(this_proj -> chemistry -> label[l]), m);
        }
        if (buffer != NULL)
        {
          print_info (exact_name(this_proj -> chemistry -> label[l]), "bold", buffer);
          g_free (strb);
          strb = g_strdup_printf ("%d", m);
          print_info (strb, "sub", buffer);
        }
      }
      else if (m > 0)
      {
        strb = g_strdup_printf ("%s%s", stra, exact_name(this_proj -> chemistry -> label[l]));
        if (buffer != NULL)
        {
          print_info (exact_name(this_proj -> chemistry -> label[l]), "bold", buffer);
        }
      }
      else
      {
        strb = g_strdup_printf ("%s", stra);
      }
      g_free (stra);
      stra = g_strdup_printf ("%s", strb);
      g_free (strb);
    }
    strb = g_strdup_printf ("%s]", stra);
    if (buffer != NULL)
    {
      print_info ("]", "bold", buffer);
    }
    g_free (stra);
  }
  else
  {
    strb = g_strdup_printf ("%s - isolated", spec);
    if (buffer != NULL)
    {
      print_info (spec, textcolor(s), buffer);
      print_info (" - isolated", "bold", buffer);
    }
  }
  if (buffer != NULL)
  {
    strb = NULL;
  }
  g_free (spec);
  return strb;
}
 
void update_after_calc (int calc)
{
  int i, j;
  tint cd;
  project * this_proj;
  for (i=0; i<nprojects; i++)
  {
    this_proj = get_project_by_id(i);
    if (this_proj -> initok[calc])
    {
      for (j= 0; j < this_proj -> numc[calc]; j++)
      {
        if (this_proj -> curves[calc][j] -> plot != NULL)
        {
          cd.a = i;
          cd.b = calc;
          cd.c = j;
          update_curve ((gpointer)& cd);
        }
      }
    }
  }
}