cbuild_info.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: 'cbuild_info.c'
*
* Contains:
*
 
 - The functions to create the space group information dialog
 
*
* List of functions:
 
  gchar * get_bravais (int spg);
  gchar * get_frac (float val);
 
  void get_wyck_char (float val, int ax, int bx);
  void get_extra_val (float val, int ax);
  void get_wyck_names (space_group * spg, int i, int j);
  void set_wisible (GtkTreeViewColumn * col, GtkCellRenderer * renderer, GtkTreeModel * mod, GtkTreeIter * iter, gpointer data);
 
  static void fill_wyckoff_model (GtkTreeStore * store, space_group * spg);
 
  G_MODULE_EXPORT void set_so_info (GtkComboBox * box, gpointer data);
  G_MODULE_EXPORT void show_sg_info (GtkWidget * but, gpointer data);
 
  GtkWidget * create_wyckoff_tree (space_group * spg);
  GtkWidget * create_setting_info (space_group * spg, int sid);
  GtkWidget * create_wyck_pts_info (space_group * spg, int sid);
 
*/
 
#include "global.h"
#include "interface.h"
#include "glview.h"
#include "cbuild_edit.h"
 
extern int get_crystal_id (int spg);
extern int get_bravais_img_id (int spg);
extern gchar * frac_string (gchar * init);
extern gchar * get_num_string (gchar * str);
extern gchar * get_so_string (space_group * spg, int id);
extern GtkTreeModel * so_combo_tree (space_group * spg);
 
extern gchar * tmp_pos;
extern gchar * latt_info[7];
 
GtkWidget * info_hsbox;
GtkWidget * info_vs;
GtkWidget * wypts_vbox;
GtkWidget * info_wyck_pts;
GtkWidget * info_wyck_scroll;
GtkWidget * info_wyck_tree;
 
gchar * wnpos[3] = {NULL, NULL, NULL};
 
gchar * get_bravais (int spg)
{
  if (groups[spg-1][0] == 'A' || groups[spg-1][0] == 'C')
  {
    return "Base-centered";
  }
  else if (groups[spg-1][0] == 'F')
  {
    return "Face-centered";
  }
  else if (groups[spg-1][0] == 'I')
  {
    return "Body-centered";
  }
  else if (groups[spg-1][0] == 'P')
  {
    return "Primitive";
  }
  else if (groups[spg-1][0] == 'R')
  {
    return "Rhombohedral";
  }
  else
  {
    return NULL;
  }
}
 
gchar * get_frac (float val)
{
  float vallist[12] = {1.0, 1.0/2.0, 1.0/4.0, 3.0/4.0, 1.0/8.0, 3.0/8.0, 5.0/8.0, 7.0/8.0, 1.0/3.0, 2.0/3.0, 1.0/6.0, 5.0/6.0};
  gchar * charlist[12] = {"1", "1/2", "1/4", "3/4", "1/8", "3/8", "5/8", "7/8", "1/3", "2/3", "1/6", "5/6"};
  int i;
  for (i=0; i<12; i++)
  {
    if (fabs(val) - vallist[i] == 0.0) return g_strdup_printf ("%s", charlist[i]);
  }
  return NULL;
}
 
void get_wyck_char (float val, int ax, int bx)
{
  if (wnpos[ax])
  {
    if (fabs(val) == 1.0)
    {
      if (val > 0.0)
      {
        wnpos[ax] = g_strdup_printf ("%s+%s", wnpos[ax], vect_comp[bx]);
      }
      else
      {
        wnpos[ax] = g_strdup_printf ("%s-%s", wnpos[ax], vect_comp[bx]);
      }
    }
    else if (val != 0.0)
    {
      if (val > 0.0)
      {
        wnpos[ax] = g_strdup_printf ("%s+%s%s", wnpos[ax], get_frac(val), vect_comp[bx]);
      }
      else
      {
        wnpos[ax] = g_strdup_printf ("%s-%s%s", wnpos[ax], get_frac(val), vect_comp[bx]);
      }
    }
  }
  else
  {
    if (fabs(val) == 1.0)
    {
      if (val > 0.0)
      {
        wnpos[ax] = g_strdup_printf ("%s", vect_comp[bx]);
      }
      else
      {
        wnpos[ax] = g_strdup_printf ("-%s", vect_comp[bx]);
      }
    }
    else if (val != 0.0)
    {
      if (val > 0.0)
      {
        wnpos[ax] = g_strdup_printf ("%s%s", get_frac(val), vect_comp[bx]);
      }
      else
      {
        wnpos[ax] = g_strdup_printf ("-%s%s", get_frac(val), vect_comp[bx]);
      }
    }
  }
}
 
void get_extra_val (float val, int ax)
{
  if (val)
  {
    if (wnpos[ax])
    {
      if (val > 0.0)
      {
        wnpos[ax] = g_strdup_printf ("%s+%s", wnpos[ax], get_frac(val));
      }
      else
      {
        wnpos[ax] = g_strdup_printf ("%s-%s", wnpos[ax], get_frac(val));
      }
    }
    else
    {
      float v = (val > 0.0) ? val : 1.0 + val;
      v = (v == 1.0) ? 0.0 : v;
      if (v != 0.0) wnpos[ax] = g_strdup_printf ("%s", get_frac(v));
    }
  }
}
 
void get_wyck_names (space_group * spg, int i, int j)
{
  int k, l;
  double spgpos[3][4];
  mat4_t wpos;
  for (k=0; k<3; k++)
  {
    tmp_pos = g_strdup_printf ("%s", spg -> wyckoff[i].pos[j][k]);
    for (l=0; l<3; l++)
    {
      spgpos[k][l] = get_val_from_wyckoff (vect_comp[l], spg -> wyckoff[i].pos[j][k]);
    }
 
    if (tmp_pos)
    {
      spgpos[k][3] = get_value_from_pos (tmp_pos);
      g_free (tmp_pos);
      tmp_pos = NULL;
    }
    else
    {
      spgpos[k][3] = 0.0;
    }
  }
  wpos = mat4 (spgpos[0][0], spgpos[0][1], spgpos[0][2], spgpos[0][3],
               spgpos[1][0], spgpos[1][1], spgpos[1][2], spgpos[1][3],
               spgpos[2][0], spgpos[2][1], spgpos[2][2], spgpos[2][3],
               0.0, 0.0, 0.0, 1.0);
  if (i == spg -> numw - 1) m4_print (wpos);
  wpos = m43_mul(spg -> wyck_origin, wpos);
  for (k=0; k<3; k++)
  {
    if (wnpos[k])
    {
      g_free (wnpos[k]);
      wnpos[k] = NULL;
    }
  }
 
  get_wyck_char (wpos.m00, 0, 0);
  get_wyck_char (wpos.m10, 0, 1);
  get_wyck_char (wpos.m20, 0, 2);
  get_extra_val (wpos.m30, 0);
 
  get_wyck_char (wpos.m01, 1, 0);
  get_wyck_char (wpos.m11, 1, 1);
  get_wyck_char (wpos.m21, 1, 2);
  get_extra_val (wpos.m31, 1);
 
  get_wyck_char (wpos.m02, 2, 0);
  get_wyck_char (wpos.m12, 2, 1);
  get_wyck_char (wpos.m22, 2, 2);
  get_extra_val (wpos.m32, 2);
 
  for (k=0; k<3; k++) if (! wnpos[k]) wnpos[k] = g_strdup_printf ("0");
}
 
static void fill_wyckoff_model (GtkTreeStore * store, space_group * spg)
{
  GtkTreeIter wlevel;
  GtkTreeIter mlevel;
  int i, j, k;
  gchar * str;
  gchar * strw[3];
  if (spg)
  {
    for (i=0; i<spg -> numw; i++)
    {
      gtk_tree_store_append (store, & wlevel, NULL);
      str = g_strdup_printf ("%d", spg -> wyckoff[i].multi);
      gtk_tree_store_set (store, & wlevel, 0, 1,
                                           1, i+1,
                                           2, str,
                                           3, spg -> wyckoff[i].let,
                                           4, spg -> wyckoff[i].site, -1);
      g_free (str);
      for (j=0; j<spg -> wyckoff[i].multi; j++)
      {
        get_wyck_names (spg, i, j);
        gtk_tree_store_append (store, & mlevel, & wlevel);
        for (k= 0; k<3; k++) strw[k] = frac_string (wnpos[k]);
        str = g_strdup_printf ("(%s,%s,%s)", strw[0], strw[1], strw[2]);
        for (k= 0; k<3; k++) g_free (strw[k]);
        gtk_tree_store_set (store, & mlevel, 0, 0, 5, str, -1);
        g_free (str);
      }
    }
  }
}
 
void set_wisible (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 && (i > 1 && i < 5)) || (!j && i==5))
  {
    gchar * str = NULL;
    gtk_tree_model_get (mod, iter, i, & str, -1);
    g_object_set (renderer, "markup", str, NULL, NULL);
    g_free (str);
  }
  gtk_cell_renderer_set_visible (renderer, (i<5) ? j : ! j);
}
 
GtkWidget * create_wyckoff_tree (space_group * spg)
{
  int i;
  GtkTreeViewColumn * wcol[6];
  GtkCellRenderer * wcell[6];
  gchar * witle[6] = {" ", "Id.", "Multiplicity", "Letter", "Symmetry", "Coordinates"};
  gchar * wtype[6]={"text", "text", "text", "text", "text", "text"};
  GType w_type[6] = {G_TYPE_INT, G_TYPE_INT, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING, G_TYPE_STRING};
  GtkTreeStore * wmodel = gtk_tree_store_newv (6, w_type);
  GtkWidget * wtree = gtk_tree_view_new_with_model(GTK_TREE_MODEL(wmodel));
  for (i=0; i<6; i++)
  {
    wcell[i] = gtk_cell_renderer_text_new();
    wcol[i] =  gtk_tree_view_column_new_with_attributes(witle[i], wcell[i], wtype[i], i, NULL);
    gtk_tree_view_append_column(GTK_TREE_VIEW(wtree), wcol[i]);
    gtk_tree_view_column_set_cell_data_func (wcol[i], wcell[i], set_wisible, GINT_TO_POINTER(i), NULL);
    if (!i) gtk_tree_view_column_set_visible (wcol[i], FALSE);
  }
  fill_wyckoff_model (wmodel, spg);
  g_object_unref (wmodel);
  return wtree;
}
 
GtkWidget * create_setting_info (space_group * spg, int sid)
{
  gchar * sxyz[3];
  int i;
  for (i=0; i<3; i++)
  {
    sxyz[i] = g_strdup_printf ("%s", spg -> settings[sid].pos[i]);
    sxyz[i] = frac_string (sxyz[i]);
  }
  gchar * str = g_strdup_printf ("<b>(%s,%s,%s)</b>", sxyz[0], sxyz[1], sxyz[2]);
  for (i=0; i<3; i++) g_free (sxyz[i]);
 
  GtkWidget * label = markup_label(str, 90, -1, 0.0, 0.5);
  g_free (str);
  return label;
}
 
GtkWidget * create_wyck_pts_info (space_group * spg, int sid)
{
  int i, j;
  gchar * str;
  gchar * sxyz[3];
  if (spg -> settings[sid].nump > 1)
  {
    for (i=0; i<spg -> settings[sid].nump; i++)
    {
      for (j=0; j<3; j++)
      {
        sxyz[j] = g_strdup_printf ("%s", spg -> settings[sid].points[i][j]);
        sxyz[j] = frac_string (sxyz[j]);
      }
      if (! i)
      {
        str = g_strdup_printf ("<b>+(%s,%s,%s)</b>", sxyz[0], sxyz[1], sxyz[2]);
      }
      else
      {
        str = g_strdup_printf ("%s\t<b>+(%s,%s,%s)</b>", str, sxyz[0], sxyz[1], sxyz[2]);
      }
      for (j=0; j<3; j++) g_free (sxyz[j]);
    }
 
    return markup_label(str, -1, -1, 0.5, 0.5);
  }
  else
  {
    return NULL;
  }
}
 
G_MODULE_EXPORT void set_so_info (GtkComboBox * box, gpointer data)
{
  builder_edition * cbuilder = (builder_edition *)data;
  int i = gtk_combo_box_get_active (box);
  gtk_combo_box_set_active (GTK_COMBO_BOX(cbuilder -> so_combo), i);
  if (i > -1)
  {
    info_vs = destroy_this_widget (info_vs);
    info_vs = create_setting_info (cbuilder -> cell.sp_group, i);
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, info_hsbox, info_vs, FALSE, FALSE, 5);
    show_the_widgets (info_vs);
    info_wyck_pts = destroy_this_widget(info_wyck_pts);
    info_wyck_pts = create_wyck_pts_info (cbuilder -> cell.sp_group, i);
    if (info_wyck_pts)
    {
      add_box_child_start (GTK_ORIENTATION_VERTICAL, wypts_vbox, info_wyck_pts, FALSE, FALSE, 0);
      show_the_widgets (wypts_vbox);
    }
    if (info_wyck_scroll)
    {
      info_wyck_tree = destroy_this_widget (info_wyck_tree);
      info_wyck_tree = create_wyckoff_tree (cbuilder -> cell.sp_group);
      add_container_child (CONTAINER_SCR, info_wyck_scroll, info_wyck_tree);
      show_the_widgets (info_wyck_scroll);
    }
  }
}
 
G_MODULE_EXPORT void show_sg_info (GtkWidget * but, gpointer data)
{
  tint * id = (tint *) data;
  space_group * spg = get_project_by_id(id -> a) -> modelgl -> builder_win -> cell.sp_group;
  gchar * str = g_strdup_printf ("%s info", groups[spg -> id-1]);
  str = substitute_string (str, "<sub>", NULL);
  str = substitute_string (str, "</sub>", NULL);
  GtkWidget * info = dialogmodal (str, GTK_WINDOW(get_project_by_id(id -> a) -> modelgl -> builder_win -> win));
  GtkWidget * vbox, * hbox;
  vbox = dialog_get_content_area (info);
  GtkWidget * ivbox[2];
  GtkWidget * ihbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, ihbox, FALSE, FALSE, 0);
  int xsize = 150;
  int i;
  for (i=0; i<2; i++)
  {
    ivbox[i] = create_vbox(i);
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, ihbox, ivbox[i], FALSE, FALSE, 0);
  }
 
  hbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label("Space group: ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
  str = g_strdup_printf ("<b>%s</b>", groups[spg -> id-1]);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label(str, 100, -1, 0.0, 0.5), FALSE, FALSE, 5);
  g_free (str);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, ivbox[0], hbox, FALSE, FALSE, 5);
 
  hbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label("Number: ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
  str = g_strdup_printf ("<b>%d</b>", spg -> id);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label(str, 100, -1, 0.0, 0.5), FALSE, FALSE, 5);
  g_free (str);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, ivbox[0], hbox, FALSE, FALSE, 5);
  hbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label("Hermman-Mauguin: ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
  str = g_strdup_printf ("%s", spg -> hms);
  str = g_strdup_printf ("<b>%s</b>", get_num_string(str));
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label(str, 100, -1, 0.0, 0.5), FALSE, FALSE, 5);
  g_free (str);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, ivbox[0], hbox, FALSE, FALSE, 5);
 
  hbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label("Crystal system: ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
  str = g_strdup_printf ("<b>%s</b>", spg -> bravais);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label(str, 100, -1, 0.0, 0.5), FALSE, FALSE, 5);
  g_free (str);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, ivbox[0], hbox, FALSE, FALSE, 5);
 
  str = get_bravais(spg -> id);
  if (str)
  {
    hbox = create_hbox (0);
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label("Bravais lattice: ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
    str = g_strdup_printf ("<b>%s</b>", str);
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label(str, 100, -1, 0.0, 0.5), FALSE, FALSE, 5);
    g_free (str);
    add_box_child_start (GTK_ORIENTATION_VERTICAL, ivbox[0], hbox, FALSE, FALSE, 5);
  }
 
  hbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label("Lattice constraints: ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
  str = g_strdup_printf ("<b>%s</b>", latt_info[get_crystal_id (spg -> id)]);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label(str, 150, -1, 0.0, 0.5), FALSE, FALSE, 5);
  g_free (str);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, ivbox[0], hbox, FALSE, FALSE, 5);
 
  GtkWidget * bvimg = gtk_image_new_from_file (bravais_img[get_bravais_img_id(spg -> id)]);
#ifdef GTK4
  gtk_widget_set_size_request (bvimg, 200, 200);
  gtk_widget_set_hexpand (bvimg, TRUE);
  gtk_widget_set_vexpand (bvimg, TRUE);
#endif
  add_box_child_start (GTK_ORIENTATION_VERTICAL, ivbox[1], bvimg, FALSE, FALSE, 5);
 
  info_hsbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, info_hsbox, FALSE, FALSE, 5);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, info_hsbox, markup_label("Setting(s): ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
  if (spg -> nums > 1)
  {
    GtkTreeModel * model = so_combo_tree (spg);
    GtkWidget *  sbox = gtk_combo_box_new_with_model (model);
    g_object_unref (model);
    GtkCellRenderer * renderer = gtk_cell_renderer_combo_new ();
    gtk_cell_layout_pack_start (GTK_CELL_LAYOUT (sbox), renderer, TRUE);
    gtk_cell_layout_set_attributes (GTK_CELL_LAYOUT (sbox), renderer, "text", 0, NULL);
    gtk_widget_set_size_request (sbox, 150, 25);
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, info_hsbox, sbox, FALSE, FALSE, 5);
    gtk_combo_box_set_active (GTK_COMBO_BOX(sbox), 0);
    g_signal_connect (G_OBJECT(sbox), "changed", G_CALLBACK(set_so_info), get_project_by_id(id -> a) -> modelgl -> builder_win);
    GList * cell_list = gtk_cell_layout_get_cells(GTK_CELL_LAYOUT(sbox));
    if (cell_list && cell_list -> data)
    {
      gtk_cell_layout_set_attributes(GTK_CELL_LAYOUT(sbox), cell_list -> data, "markup", 0, NULL);
    }
  }
  else
  {
    add_box_child_start (GTK_ORIENTATION_HORIZONTAL, info_hsbox, markup_label(get_so_string (spg, 0), 50, -1, 0.0, 0.5), FALSE, FALSE, 5);
  }
 
  info_vs = create_setting_info (spg, 0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, info_hsbox, info_vs, FALSE, FALSE, 0);
 
  hbox = create_hbox (0);
  add_box_child_start (GTK_ORIENTATION_HORIZONTAL, hbox, markup_label("Wyckoff position(s): ", xsize, -1, 0.0, 0.5), FALSE, FALSE, 5);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, hbox, FALSE, FALSE, 5);
  wypts_vbox = create_vbox (BSEP);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, wypts_vbox, FALSE, FALSE, 5);
  info_wyck_pts = create_wyck_pts_info (spg, 0);
  if (info_wyck_pts) add_box_child_start (GTK_ORIENTATION_VERTICAL, wypts_vbox, info_wyck_pts, FALSE, FALSE, 0);
  info_wyck_scroll = create_scroll (NULL, 400, 200, GTK_SHADOW_NONE);
  info_wyck_tree =  create_wyckoff_tree (spg);
  add_container_child (CONTAINER_SCR, info_wyck_scroll, info_wyck_tree);
  add_box_child_start (GTK_ORIENTATION_VERTICAL, vbox, info_wyck_scroll, FALSE, FALSE, 5);
 
  show_the_widgets (info);
  run_this_gtk_dialog (info, G_CALLBACK(run_destroy_dialog), NULL);
}