cpmd_atoms.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) 2022-2026 by CNRS and University of Strasbourg */

 
/*
* This file: 'cpmd_atoms.c'
*
* Contains:
*
 
 - The functions to handle dummy atom(s) for the CPMD input file
 
*
* List of functions:
 
  void create_dummy_param_box (int dummy_id);
  void dummy_set_color (GtkTreeViewColumn * col, GtkCellRenderer * renderer, GtkTreeModel * mod, GtkTreeIter * iter, gpointer data);
  void dummy_set_visible (GtkTreeViewColumn * col, GtkCellRenderer * renderer, GtkTreeModel * mod, GtkTreeIter * iter, gpointer data);
  void clean_dummy_widgets ();
  void remove_dummy (int num_to_remove);
  void add_dummy (int extra);
 
  G_MODULE_EXPORT void update_dummy_coord (GtkEntry * res, gpointer data);
  G_MODULE_EXPORT void dummy_type_changed (GtkComboBox * box, gpointer data);
  G_MODULE_EXPORT void changed_dummy_id_box (GtkComboBox * box, gpointer data);
  G_MODULE_EXPORT void select_dummy (GtkCellRendererToggle * cell_renderer, gchar * string_path, gpointer data);
  G_MODULE_EXPORT void run_remove_dummy (GtkDialog * dialog, gint response_id, gpointer data);
  G_MODULE_EXPORT void add_or_remove_dummy (GtkSpinButton * res, gpointer data);
  G_MODULE_EXPORT void atom_button (GtkWidget * but, gpointer data);
 
  GtkWidget * create_dummy_box ();
 
  dummy_atom * get_active_dummy (int id);
  dummy_atom * init_dummy (int type, int id);
 
*/
 
#include "global.h"
#include "interface.h"
#include "glview.h"
#include "calc.h"
#include "cpmd.h"
 
extern void create_selection_combo (int id, int num, int type, GCallback handler);
extern void print_the_section (int s, int p, GtkTextBuffer * buffer);
extern void create_selection_button (GtkWidget * box, int num, int id, gpointer data);
extern G_MODULE_EXPORT void changed_opt_box (GtkComboBox * box, gpointer data);
extern GtkWidget * combo_id[2];
extern GtkWidget * combo_id_box[2];
extern ColRGBA init_color (int id, int numid);
extern int num_cpmd_objects;
 
GtkWidget * dummy_box[2];
GtkWidget * the_dummy_box;
GtkWidget * dummy_param_box;
dummy_atom * dummy;
int n_dummy;
int * old_dummy;
GtkCellRenderer * dummy_renderer[5];
GtkTreeViewColumn * dummy_col[5];

dummy_atom * get_active_dummy (int id)
{
  dummy_atom * dumm = tmp_cpmd -> dummy;
  while (dumm -> id != id)
  {
    if (dumm -> next != NULL) dumm = dumm -> next;
  }
  return dumm;
}

G_MODULE_EXPORT void update_dummy_coord (GtkEntry * res, gpointer data)
{
  int i;
  i = GPOINTER_TO_INT(data);
  const gchar * m = entry_get_text (res);
  double v = string_to_double ((gpointer)m);
  dummy -> xyz[i] = v;
  update_entry_double (res, dummy -> xyz[i]);
  print_the_section (8, 0, qmbuffer[8]);
}
 
void create_dummy_param_box (int dummy_id);

G_MODULE_EXPORT void dummy_type_changed (GtkComboBox * box, gpointer data)
{
  int i;
  i = combo_get_active ((GtkWidget *)box);
  if (i != dummy -> type)
  {
    dummy -> type = i;
    create_dummy_param_box (dummy -> id);
  }
  print_the_section (8, 0, qmbuffer[8]);
}

void create_dummy_param_box (int dummy_id)
{
  gchar * str;
  dummy_box[1] = destroy_this_widget (dummy_box[1]);
  if (tmp_cpmd -> dummies > 0)
  {
    GtkWidget * hbox;
    GtkWidget * widg;
    str = g_strdup_printf (_("Configuration for dummy atom N°<b>%d</b>: "), dummy_id+1);
    dummy_box[1] = create_vbox (BSEP);
    cpmd_box (dummy_box[1], str, 0, 5, 280);
    g_free (str);
    int i;
    hbox = cpmd_box (dummy_box[1], _("Type of dummy atom:"), 0, 25, -1);
    GtkWidget * box = create_combo ();
    gchar * dtext[3] = {i18n("fixed in space:"),
                        i18n("calculated by\nthe arithmetic mean of the coordinates of the selected atom(s)"),
                        i18n("calculated by\nthe center of mass of the coordinates of the selected atom(s)")};
    for (i=0; i<3; i++)
    {
      str = g_strdup_printf ("%s %d", _("Type"), i+1);
      combo_text_append (box, str);
      g_free (str);
    }
    g_signal_connect (G_OBJECT (box), "changed", G_CALLBACK(dummy_type_changed), NULL);
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, box, FALSE, FALSE, 10);
    dummy = get_active_dummy (dummy_id);
    str = g_strdup_printf (_("The coordinates of the dummy atom are %s"), _(dtext[dummy -> type]));
 
    hbox = create_hbox (0);
    add_box_child_start (GTK_ORIENTATION_VERTICAL, dummy_box[1], hbox, FALSE, FALSE, 0);
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label(str, -1, (dummy -> type == 0) ? 40 : 60, 0.0, 0.5), FALSE, FALSE, 25);
    g_free (str);
    if (dummy -> type > 0)
    {
      create_selection_button (dummy_box[1], dummy -> natoms, 2, GINT_TO_POINTER(-(dummy -> id + 2)));
    }
    else
    {
      gchar * lcoo[3]={"<b>x</b>", "<b>y</b>", "<b>z</b>"};
 
      for (i=0; i<3; i++)
      {
        str = g_strdup_printf (_("Dummy %s coordinate: "), lcoo[i]);
        hbox = cpmd_box (dummy_box[1], str, 0, 25, -1);
        widg = create_entry (G_CALLBACK(update_dummy_coord), 100, 15, FALSE, GINT_TO_POINTER(i));
        add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, widg, FALSE, FALSE, 10);
        update_entry_double (GTK_ENTRY(widg), dummy -> xyz[i]);
      }
    }
    combo_set_active (box, dummy -> type);
    add_box_child_start (GTK_ORIENTATION_VERTICAL, dummy_box[0], dummy_box[1], FALSE, FALSE, 0);
    show_the_widgets (dummy_box[1]);
  }
}

G_MODULE_EXPORT void changed_dummy_id_box (GtkComboBox * box, gpointer data)
{
  int i;
  i = combo_get_active ((GtkWidget *)box);
  create_dummy_param_box (i);
}

dummy_atom * init_dummy (int type, int id)
{
  dummy_atom * dumm = g_malloc0(sizeof*dumm);
  dumm -> id = id;
  dumm -> type = type;
  dumm -> show = FALSE;
  dumm -> natoms = 0;
  dumm -> list = NULL;
  dumm -> xyz[0] = 0.0;
  dumm -> xyz[1] = 0.0;
  dumm -> xyz[2] = 0.0;
  return dumm;
}

G_MODULE_EXPORT void select_dummy (GtkCellRendererToggle * cell_renderer, gchar * string_path, gpointer data)
{
  GtkTreeStore ** model = (GtkTreeStore **)data;
  GtkTreeIter iter;
  GtkTreePath * path = gtk_tree_path_new_from_string (string_path);
  gtk_tree_model_get_iter (GTK_TREE_MODEL(* model), & iter, path);
  if (gtk_cell_renderer_toggle_get_active(cell_renderer))
  {
    get_active_dummy (old_dummy[n_dummy-1]) -> show = FALSE;
    old_dummy[n_dummy-1] = -1;
    n_dummy --;
    gtk_tree_store_set (* model, & iter, 4, 0, -1);
    //toviz.c = 0;
  }
  else
  {
    n_dummy ++;
    gtk_tree_store_set (* model, & iter, 4, 1, -1);
    gtk_tree_model_get (GTK_TREE_MODEL(* model), & iter, 0, & old_dummy[n_dummy-1], -1);
    old_dummy[n_dummy-1] --;
    get_active_dummy (old_dummy[n_dummy-1]) -> show = TRUE;
    //toviz.c = 1;
  }
  // Viz
}

void dummy_set_color (GtkTreeViewColumn * col, GtkCellRenderer * renderer, GtkTreeModel * mod, GtkTreeIter * iter, gpointer data)
{
  int i;
  gtk_tree_model_get (mod, iter, 0, & i, -1);
  i = abs(i);
  set_renderer_color (get_active_dummy (i-1) -> show, renderer, init_color (i-1, num_cpmd_objects));
}

void dummy_set_visible (GtkTreeViewColumn * col, GtkCellRenderer * renderer, GtkTreeModel * mod, GtkTreeIter * iter, gpointer data)
{
  int i, j;
  i = GPOINTER_TO_INT(data);
  gtk_tree_model_get (mod, iter, 0, & j, -1);
  if (j > 0 && i != 3)
  {
    gtk_cell_renderer_set_visible (renderer, TRUE);
    if (i < 3) dummy_set_color (col, renderer, mod, iter, data);
  }
  else if (j > 0)
  {
    gtk_cell_renderer_set_visible (renderer, FALSE);
  }
  else if (i == 3)
  {
    gtk_cell_renderer_set_visible (renderer, TRUE);
    dummy_set_color (col, renderer, mod, iter, data);
  }
  else
  {
    gtk_cell_renderer_set_visible (renderer, FALSE);
  }
}
 
GtkWidget * create_dummy_box ();

void clean_dummy_widgets ()
{
  combo_id_box[1] = destroy_this_widget (combo_id_box[1]);
  combo_id[1] = destroy_this_widget (combo_id[1]);
  dummy_box[1] = destroy_this_widget (dummy_box[1]);
  dummy_box[0] = destroy_this_widget (dummy_box[0]);
  the_dummy_box = destroy_this_widget (the_dummy_box);
}

G_MODULE_EXPORT void run_remove_dummy (GtkDialog * dialog, gint response_id, gpointer data)
{
  int i, j;
  gboolean done = FALSE;
  int num_to_remove = GPOINTER_TO_INT(data);
  dummy_atom * dumm;
  gchar * str;
  switch (response_id)
  {
    case GTK_RESPONSE_APPLY:
      if (n_dummy == num_to_remove)
      {
        done = TRUE;
        // Now we remove all selected dummy atoms
        for (i=0; i<n_dummy; i++)
        {
          dumm = tmp_cpmd -> dummy;
          for (j=0; j<tmp_cpmd -> dummies; j++)
          {
            if (dumm -> id == old_dummy[i])
            {
              if (dumm -> next != NULL)
              {
                if (dumm -> prev != NULL)
                {
                  dumm -> next -> prev = dumm -> prev;
                  dumm -> prev -> next = dumm -> next;
                }
                else
                {
                  tmp_cpmd -> dummy = dumm -> next;
                  tmp_cpmd -> dummy -> prev = NULL;
                }
                g_free (dumm);
              }
              else if (dumm -> prev != NULL)
              {
                dumm -> prev -> next = NULL;
                g_free (dumm);
              }
              else
              {
                g_free (tmp_cpmd -> dummy);
                tmp_cpmd -> dummy = NULL;
              }
              break;
            }
            if (dumm -> next != NULL) dumm = dumm -> next;
          }
        }
        tmp_cpmd -> dummies -= num_to_remove;
        if (tmp_cpmd -> dummies > 0)
        {
          dumm = tmp_cpmd -> dummy;
          for (j=0; j<tmp_cpmd -> dummies; j++)
          {
            dumm -> id = j;
            if (dumm -> next != NULL) dumm = dumm -> next;
          }
        }
        clean_dummy_widgets ();
        the_dummy_box = create_dummy_box ();
        add_box_child_start (GTK_ORIENTATION_VERTICAL, dummy_param_box, the_dummy_box, FALSE, FALSE, 0);
        show_the_widgets (dummy_param_box);
      }
      else
      {
        str = g_strdup_printf (_("You must select %d dummy atom(s) to be deleted !"), num_to_remove);
        show_warning (str, qm_assistant);
        g_free (str);
      }
      break;
    default:
      // field_unselect_all ();
      done = TRUE;
      break;
  }
  if (done) destroy_this_dialog (dialog);
}

void remove_dummy (int num_to_remove)
{
  int i, j, k;
  gchar * str;
  str = g_strdup_printf (_("Select the %d dummy atom(s) to be removed"), num_to_remove);
  GtkWidget * rdummy = dialogmodal (str, GTK_WINDOW(qm_assistant));
  g_free (str);
  gtk_dialog_add_button (GTK_DIALOG(rdummy), _("Apply"), GTK_RESPONSE_APPLY);
 
  gchar * mol_title[5] = {i18n("Id."), i18n("Type"), i18n("Atom(s)"), "      ", i18n("Select")};
  gchar * ctype[5] = {"text", "text", "text", "text", "active"};
  GType col_type[5] = {G_TYPE_INT, G_TYPE_STRING, G_TYPE_INT, G_TYPE_STRING, G_TYPE_BOOLEAN};
 
  GtkTreeIter dummy_level, atom_level;
  n_dummy = 0;
  old_dummy = allocint (tmp_cpmd -> dummies);
  GtkTreeStore * remove_model = gtk_tree_store_newv (5, col_type);
  GtkWidget * remove_tree = gtk_tree_view_new_with_model(GTK_TREE_MODEL(remove_model));
  for (i=0; i<5; i++)
  {
    if (i < 4)
    {
      dummy_renderer[i] = gtk_cell_renderer_text_new ();
    }
    else
    {
      dummy_renderer[i] = gtk_cell_renderer_toggle_new ();
      gtk_cell_renderer_toggle_set_radio (GTK_CELL_RENDERER_TOGGLE(dummy_renderer[i]), TRUE);
      g_signal_connect (G_OBJECT(dummy_renderer[i]), "toggled", G_CALLBACK(select_dummy), & remove_model);
    }
    dummy_col[i] = gtk_tree_view_column_new_with_attributes ((i != 3) ? _(mol_title[i]) : mol_title[i], dummy_renderer[i], ctype[i], i, NULL);
    gtk_tree_view_column_set_alignment (dummy_col[i], 0.5);
    gtk_tree_view_append_column (GTK_TREE_VIEW(remove_tree), dummy_col[i]);
    gtk_tree_view_column_set_cell_data_func (dummy_col[i], dummy_renderer[i], dummy_set_visible, GINT_TO_POINTER(i), NULL);
  }
  // fill model
  dummy_atom * dumm = tmp_cpmd -> dummy;
  for (i=0; i<tmp_cpmd -> dummies; i++)
  {
    gtk_tree_store_append (remove_model, & dummy_level, NULL);
    gtk_tree_store_set (remove_model, & dummy_level, 0, i+1,
                                                     1, g_strdup_printf ("%s %d", _("Type"), dumm -> type + 1),
                                                     2, dumm -> natoms,
                                                     3, NULL,
                                                     4, 0, -1);
    for (j=0; j<dumm -> natoms; j++)
    {
      gtk_tree_store_append (remove_model, & atom_level, & dummy_level);
      k = qm_proj -> atoms[0][dumm -> list[j]].sp;
      str = g_strdup_printf ("%s<sub>%d</sub>", exact_name(qm_proj -> chemistry -> label[k]), dumm -> list[j]+1);
      gtk_tree_store_set (remove_model, & atom_level, 0, -(i+1), 1, 0.0, 2, 0.0, 3, str, 4, 0, -1);
      g_free (str);
    }
    if (dumm -> next != NULL) dumm = dumm -> next;
  }
  num_cpmd_objects = tmp_cpmd -> dummies;
  g_object_unref (remove_model);
 
  i = ((tmp_cpmd -> dummies+1)*40 < 500) ? (tmp_cpmd -> dummies+1)*40 : 500;
  GtkWidget * scrollsets = create_scroll (dialog_get_content_area (rdummy), 450, i, GTK_SHADOW_ETCHED_IN);
  add_container_child (CONTAINER_SCR, scrollsets, remove_tree);
  run_this_gtk_dialog (rdummy, G_CALLBACK(run_remove_dummy), GINT_TO_POINTER(num_to_remove));
}
 

void add_dummy (int extra)
{
  int i;
  if (tmp_cpmd -> dummy == NULL)
  {
    tmp_cpmd -> dummy = init_dummy (0, 0);
    tmp_cpmd -> dummies = 1;
    extra --;
  }
  dummy_atom * dumm = tmp_cpmd -> dummy;
  while (dumm -> next != NULL) dumm = dumm -> next;
  for (i=0; i<extra; i++)
  {
    dumm -> next = init_dummy (0, i+tmp_cpmd -> dummies);
    dumm -> next -> prev = dumm;
    dumm = dumm -> next;
  }
 
  tmp_cpmd -> dummies += extra;
  // finaly update the combobox
  create_selection_combo (1, tmp_cpmd -> dummies, 0, G_CALLBACK(changed_dummy_id_box));
}

G_MODULE_EXPORT void add_or_remove_dummy (GtkSpinButton * res, gpointer data)
{
  int id = gtk_spin_button_get_value_as_int(res);
  int k;
  gchar * str;
  gboolean to_add_dummy = TRUE;
  if (id != tmp_cpmd -> dummies)
  {
    if (id > tmp_cpmd -> dummies)
    {
      // adding dummy
      k = id - tmp_cpmd -> dummies;
      if (k > 1)
      {
        str = g_strdup_printf (_("Do you really want to add %d dummy atom(s) ?"), k);
        to_add_dummy = ask_yes_no (_("Adding dummy atom(s) ?"), str, GTK_MESSAGE_QUESTION, qm_assistant);
        g_free (str);
      }
      if (to_add_dummy)
      {
        add_dummy (k);
      }
    }
    else if (id < tmp_cpmd -> dummies)
    {
      remove_dummy (tmp_cpmd -> dummies - id);
    }
  }
  gtk_spin_button_set_value (GTK_SPIN_BUTTON(res), tmp_cpmd -> dummies);
  print_the_section (8, 0, qmbuffer[8]);
}

GtkWidget * create_dummy_box ()
{
  GtkWidget * vbox = create_vbox (BSEP);
  GtkWidget * hbox;
  GtkWidget * widg;
  hbox = cpmd_box (vbox, _("Number of dummy atom(s):"), 5, 20, 200);
  widg = spin_button (G_CALLBACK(add_or_remove_dummy),
                      tmp_cpmd -> dummies, 0.0, (double)qm_proj -> natomes, 1.0, 0, 100, NULL);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, widg, FALSE, FALSE, 0);
  combo_id[1] = cpmd_box (vbox, _("Dummy atom to configure: "), 5, 5, 200);
  dummy_box[0] = create_vbox (BSEP);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, dummy_box[0], FALSE, FALSE, 10);
  create_selection_combo (1, tmp_cpmd -> dummies, 0, G_CALLBACK(changed_dummy_id_box));
  return vbox;
}

G_MODULE_EXPORT void atom_button (GtkWidget * but, gpointer data)
{
  int i, j;
  i = GPOINTER_TO_INT(data);
  GtkWidget * amol = dialogmodal ((i == DEFCO) ? _("Add and configure constraint(s)") : _("Add and configure dummy atoms"), GTK_WINDOW(qm_assistant));
  GtkWidget * vbox = dialog_get_content_area (amol);
  GtkWidget * hbox;
  GtkWidget * widg;
  gchar * str;
  if (i == DEFCO)
  {
    hbox = cpmd_box (vbox, _(default_opts[5][1]), 5, 20, 120);
    widg = create_combo ();
    for (j=0; j<defaut_num[5]; j++)
    {
      str = g_strdup_printf ("%s", _(default_text[5][j]));
      combo_text_append (widg, str);
      g_free (str);
    }
    combo_set_active (widg, (int)tmp_cpmd -> default_opts[i+1]);
    g_signal_connect (G_OBJECT (widg), "changed", G_CALLBACK(changed_opt_box), GINT_TO_POINTER(i+1));
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, widg, FALSE, FALSE, 0);
    create_selection_button (vbox, tmp_cpmd -> fixat, 1, GINT_TO_POINTER(-1));
    j = (tmp_cpmd -> default_opts[i+1] < 0.0) ? 0 : (int) tmp_cpmd -> default_opts[i+1];
    widget_set_sensitive (sel_but[1], j);
  }
  else if (i == DEFDU)
  {
    dummy_box[0] = NULL;
    dummy_box[1] = NULL;
    combo_id[1] = NULL;
    dummy_param_box = create_vbox (BSEP);
    add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, dummy_param_box, FALSE, FALSE, 0);
    the_dummy_box = create_dummy_box();
    add_box_child_start (GTK_ORIENTATION_VERTICAL, dummy_param_box, the_dummy_box, FALSE, FALSE, 0);
  }
  run_this_gtk_dialog (amol, G_CALLBACK(run_destroy_dialog), NULL);
}