initcoord.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: 'initcoord.c'
*
* Contains:
*
 
 - Coordinations and polyhedra menu initialization
 - Coordinations and polyhedra GTK3 menus and menu items creation
 - Initialization of coordinations and polyhedra related data from Fortran90 information
 
*
* List of functions:
 
  void gcid_spcolor_setup (int sp, int id);
  void set_color_map_sensitive (glwin * view);
  void set_advanced_bonding_menus (glwin * view);
  void prep_all_coord_menus (glwin * view);
  void partial_geo_out_ (int * sp, int * id, int * ngsp, int coord[* ngsp]);
  void allocate_partial_geo_ (int * sp, int * ngsp);
  void init_menu_coordinations_ (int * id, int * sp, int * ngsp, int coordt[* ngsp]);
  void init_menu_fragmol_ (int * id);
  void init_menurings_ (int * coo, int * ids, int * ngsp, int coordt[* ngsp], int * init);
  void init_opengl_coords (int id, int nt, int init);
  void send_coord_opengl_ (int * id, int * num, int * cmin, int * cmax, int * nt, int coord[* num]);
 
  GtkWidget * coord_view_setup (int * sp, int id, int jd);
  GtkWidget * coord_color_setup (int * sp, int id, int jd);
  GtkWidget * poly_show_setup (int * sp, int id, int jd);
  GtkWidget * create_coord_menu (int p, char * name, gboolean va, GtkWidget * menu, qint * data);
 
  ColRGBA init_color (int id, int numid);
 
*/
 
#include "global.h"
#include "interface.h"
#include "bind.h"
#include "color_box.h"
#include "glwindow.h"
#include "glview.h"
 
extern GtkWidget * coord_menu (glwin * view);
extern cairo_surface_t * col_surface (double r, double g, double b, int x, int y);
extern G_MODULE_EXPORT void coord_properties (GtkWidget * widg, gpointer data);
extern void setup_molecules ();
extern int * duplicate_int (int num, int * old_val);
 
int ** idgeo = NULL;

ColRGBA init_color (int id, int numid)
{
  float a, b;
  ColRGBA col;
  if (numid > 5)
  {
    a = (float)id;
    b = (float)numid / 4.0;
    if (a < b)
    {
      col.red = 1.0;
      col.green = a / b;
      col.blue = 0.0;
    }
    else if (a < 2*b)
    {
      col.red = 1.0 - (1.0 * (a-b)/b);
      col.green = 1.0;
      col.blue = 0.0;
    }
    else if (a < 3*b)
    {
      col.red = 0.0;
      col.green = 1.0;
      col.blue = (1.0 * (a-2.0*b)/b);
    }
    else
    {
      col.red = 0.0;
      col.green = 1.0 - (1.0 * (a-3.0*b)/b);
      col.blue = 1.0;
    }
    col.alpha = 1.0;
  }
  else
  {
    col = std[id];
    col.alpha = 1.0;
  }
  return col;
}

void gcid_spcolor_setup (int sp, int id)
{
  int i;
  if (active_glwin -> gcid[id] == NULL)
  {
    active_glwin -> gcid[id] = g_malloc0(active_coord -> totcoord[id]*sizeof*active_glwin -> gcid[id]);
    for (i=0; i<active_coord -> totcoord[id]; i++)
    {
      active_glwin -> gcid[id][i] = g_malloc0(64*sizeof*active_glwin -> gcid[id][i]);
    }
  }
  active_image -> spcolor[id][sp] = g_malloc0(active_coord -> totcoord[id]*sizeof*active_image -> spcolor[id][sp]);
}
 
#ifdef GTK3
// GTK3 Menu Action To Check
void set_color_map_sensitive (glwin * view)
{
  int i, j;
  for (i=0; i<ATOM_MAPS+POLY_MAPS; i++)
  {
    j = i - ATOM_MAPS*(i/ATOM_MAPS);
    if (j < 3 ) widget_set_sensitive (view -> color_styles[i], 1);
    if (j == 3) widget_set_sensitive (view -> color_styles[i], view -> adv_bonding[0]);
    if (j == 4) widget_set_sensitive (view -> color_styles[i], view -> adv_bonding[1]);
    if (j == 5) widget_set_sensitive (view -> color_styles[i], (get_project_by_id(view -> proj) -> force_field[0]) ? 1 : 0);
    if (j == 6) widget_set_sensitive (view -> color_styles[i], (! (i/ATOM_MAPS) || view -> custom_map) ? 1 : 0);
  }
}

void set_advanced_bonding_menus (glwin * view)
{
  int i;
  for (i=0; i<2; i++)
  {
    widget_set_sensitive (view -> ogl_smode[2*i+2], view -> adv_bonding[0]);
    widget_set_sensitive (view -> ogl_smode[2*i+3], view -> adv_bonding[1]);
    widget_set_sensitive (view -> ogl_mode[2+i+NINPUTS], view -> adv_bonding[1]);
  }
}

void prep_all_coord_menus (glwin * view)
{
  // GTK3 Menu Action To Check
  set_color_map_sensitive (view);
  gtk_menu_item_set_submenu ((GtkMenuItem *)view -> ogl_coord[0], coord_menu (view));
  widget_set_sensitive (view -> ogl_coord[3], view -> adv_bonding[0]);
  widget_set_sensitive (view -> ogl_coord[4], view -> adv_bonding[1]);
  show_the_widgets (view -> ogl_coord[0]);
  set_advanced_bonding_menus (view);
}

GtkWidget * coord_view_setup (int * sp, int id, int jd)
{
  GtkWidget * menuv = gtk_menu_new ();
  if (id < 2)
  {
    active_glwin -> oglmv[jd][id][* sp] = NULL;
    active_glwin -> oglmv[jd][id][* sp] = create_menu_item (TRUE, active_chem -> label[* sp]);
    gtk_menu_item_set_submenu ((GtkMenuItem *)active_glwin -> oglmv[jd][id][* sp], menuv);
  }
  return menuv;
}

GtkWidget * coord_color_setup (int * sp, int id, int jd)
{
  if (! jd) gcid_spcolor_setup (* sp, id);
  GtkWidget * menuc = NULL;
  menuc = gtk_menu_new ();
  if (id < 2)
  {
    active_glwin -> oglmc[jd][id][* sp] = NULL;
    active_glwin -> oglmc[jd][id][* sp] = create_menu_item (TRUE, active_chem -> label[* sp]);
    gtk_menu_item_set_submenu ((GtkMenuItem *)active_glwin -> oglmc[jd][id][* sp], menuc);
  }
  return menuc;
}

GtkWidget * poly_show_setup (int * sp, int id, int jd)
{
  GtkWidget * menup = gtk_menu_new ();
  active_glwin -> oglmpv[jd][id][* sp] = NULL;
  if (id < 2)
  {
    active_glwin -> oglmpv[jd][id][* sp] = create_menu_item (TRUE, active_chem -> label[* sp]);
  }
  else
  {
    active_glwin -> oglmpv[jd][id][* sp] = create_menu_item (TRUE, _("Show/Hide"));
  }
  gtk_menu_item_set_submenu ((GtkMenuItem *)active_glwin -> oglmpv[jd][id][* sp], menup);
  return menup;
}

GtkWidget * create_coord_menu (int p, char * name, gboolean va, GtkWidget * menu, qint * data)
{
  GtkWidget * coord_widget = gtk3_menu_item (menu, name, IMG_NONE, NULL, NULL, NULL, FALSE, 0,  0, TRUE, FALSE, va);
  if (p == 0)
  {
    g_signal_connect (G_OBJECT (coord_widget), "activate", G_CALLBACK(show_hide_coord), data);
  }
  else
  {
    g_signal_connect (G_OBJECT (coord_widget), "activate", G_CALLBACK(show_hide_poly), data);
  }
  return coord_widget;
}
#endif

void partial_geo_out_ (int * sp, int * id, int * ngsp, int coord[* ngsp])
{
  active_coord -> partial_geo[* sp][* id] = duplicate_int (* ngsp, coord);
}

void allocate_partial_geo_ (int * sp, int * ngsp)
{
  if (active_coord -> partial_geo[* sp] != NULL)
  {
    g_free (active_coord -> partial_geo[* sp]);
    active_coord -> partial_geo[* sp] = NULL;
  }
  active_coord -> partial_geo[* sp] = g_malloc0(* ngsp * sizeof*active_coord -> partial_geo[* sp]);
}

void init_menu_coordinations_ (int * id, int * sp, int * ngsp, int coordt[* ngsp])
{
  int i, j, k, l, m, n, o;
#ifdef GTK3
  // GTK3 Menu Action To Check
  gchar * str, * env;
  GtkWidget * spm;
  GtkWidget * menupv;
  GtkWidget * menuc;
  GtkWidget * menuv;
#endif
  i = 0;
  for (j=0; j < * sp; j++)
  {
    i += active_coord -> ntg[* id][j];
  }
  j = 2*active_project -> nspec;
  for (l=0; l < * id; l++)
  {
    j += active_coord -> totcoord[l];
  }
  k = i + j;
  if (active_coord -> geolist[* id][* sp] != NULL)
  {
    g_free (active_coord -> geolist[* id][* sp]);
    active_coord -> geolist[* id][* sp] = NULL;
  }
  active_coord -> geolist[* id][* sp] = duplicate_int (* ngsp, coordt);
  active_coord -> ntg[* id][* sp] = * ngsp;
 
  l = 0;
  for (m=0; m < * ngsp; m++)
  {
    if (* id)
    {
      n = 0;
      for (o=0; o<active_project -> nspec; o++)
      {
        n += active_coord -> partial_geo[* sp][m][o];
      }
    }
    else
    {
      n = coordt[m];
    }
 
    if (n > 2)
    {
      l ++;
      active_image -> show_poly[* id][m+i] = TRUE;
    }
    else
    {
      active_image -> show_poly[* id][m+i] = FALSE;
    }
  }
#ifdef GTK4
  gcid_spcolor_setup (* sp, * id);
  for (m=0; m < * ngsp; m++)
  {
    active_image -> show_coord[* id][m+i] = TRUE;
    active_coord -> geolist[* id][* sp][m] = coordt[m];
    if (* id)
    {
      active_image -> spcolor[* id][* sp][m] = init_color (m+i, active_coord -> totcoord[* id]);
    }
    else
    {
      active_image -> spcolor[* id][* sp][m] = init_color (coordt[m]-active_coord -> cmin, active_coord -> cmax-active_coord -> cmin);
    }
    active_image -> show_poly[* id][m+i] = FALSE;
    active_image -> spcolor[* id][* sp][m].alpha = DEFAULT_ALPHA;
    color_box (active_glwin, k+m, * sp, m);
  }
#else
  // GTK3 Menu Action To Check
  for (m=0; m<2; m++)
  {
    menuc = coord_color_setup (sp, * id, m);
    menuv = coord_view_setup (sp, * id, m);
    if (l > 0)
    {
      menupv =  poly_show_setup (sp, * id, m);
    }
    else
    {
      active_glwin -> oglmpv[m][* id][* sp] = NULL;
    }
    for (n=0; n < * ngsp; n++)
    {
      if (* id)
      {
        env = env_name (active_project, n, * sp, 1, NULL);
        str = exact_name (env);
        g_free (env);
        spm = create_menu_item_from_widget (markup_label(str, -1, -1, 0.0, 0.5), FALSE, FALSE, FALSE);
      }
      else
      {
        str = g_strdup_printf ("%d", coordt[n]);
        spm = create_menu_item (TRUE, str);
      }
      if (! m)
      {
        active_image -> show_coord[* id][n+i] = TRUE;
        active_coord -> geolist[* id][* sp][n] = coordt[n];
        if (* id)
        {
          active_image -> spcolor[* id][* sp][n] = init_color (n+i, active_coord -> totcoord[* id]);
        }
        else
        {
          active_image -> spcolor[* id][* sp][n] = init_color (coordt[n]-active_coord -> cmin, active_coord -> cmax-active_coord -> cmin);
        }
        active_image -> spcolor[* id][* sp][n].alpha = DEFAULT_ALPHA;
      }
      active_glwin -> ogl_geom[m][* id][n+i] = create_coord_menu (0, str, TRUE, menuv, & active_glwin -> gcid[* id][n+i][* id]);
      gtk_menu_shell_append ((GtkMenuShell *)menuc, spm);
      gtk_menu_item_set_submenu ((GtkMenuItem *)spm, color_box (active_glwin, k+n, * sp, n));
      if (active_image -> show_poly[* id][n+i])
      {
        // The polyhedra show/hide menu
        active_glwin -> ogl_poly[m][* id][n+i] = create_coord_menu (1, str, FALSE, menupv, & active_glwin -> gcid[* id][n+i][* id]);
        if (m) active_image -> show_poly[* id][n+i] = FALSE;
      }
      g_free (str);
    }
  }
#endif
}

void init_menu_fragmol_ (int * id)
{
#ifdef DEBUG
  gchar * keyw[2] = {i18n("fragment(s)"), i18n("molecule(s)")};
  if (active_project -> steps > 1)
  {
    gchar * str = g_strdup_printf (_("Maximum number of %s per MD step: %d"), _(keyw[* id -2]), active_coord -> totcoord[* id]);
    g_debug ("%s", str);
  }
#endif // DEBUG
  if (* id == 3)
  {
    if (active_image -> show_coord[3]) g_free (active_image -> show_coord[3]);
    active_image -> show_coord[3] = allocbool (active_coord -> totcoord[3]);
#ifdef GTK3
    // GTK3 Menu Action To Check
    if (active_coord -> totcoord[3] <= COORD_MAX_MENU)
    {
      active_glwin -> ogl_geom[0][3] =  g_malloc0(active_coord -> totcoord[3]*sizeof*active_glwin -> ogl_geom[0][3]);
      active_glwin -> ogl_geom[1][3] =  g_malloc0(active_coord -> totcoord[3]*sizeof*active_glwin -> ogl_geom[1][3]);
    }
#endif
  }
  int i, j;
  j = 2 * active_project -> nspec;
  for (i=0; i < * id; i++)
  {
    j += active_coord -> totcoord[i];
  }
#ifdef GTK4
  gcid_spcolor_setup (0, * id);
  for (i=0; i < active_coord -> totcoord[* id]; i++)
  {
    color_box (active_glwin, j+i, * id, i);
    active_image -> spcolor[* id][0][i] = init_color (i, active_coord -> totcoord[* id]);
    active_image -> spcolor[* id][0][i].alpha = DEFAULT_ALPHA;
    active_image -> show_coord[* id][i] = TRUE;
  }
#else
  int k;
  gchar * str;
  GtkWidget * spm;
  for (k=0; k<2; k++)
  {
    i = 0;
    active_glwin -> oglmv[k][* id][0] = coord_view_setup (& i, * id, k);
    active_glwin -> oglmc[k][* id][0] = coord_color_setup (& i, * id, k);
    for (i=0; i < active_coord -> totcoord[* id]; i++)
    {
      if (! k) active_image -> show_coord[* id][i] = TRUE;
      if (active_coord -> totcoord[* id] <= COORD_MAX_MENU)
      {
        if (* id == 2)
        {
          str = g_strdup_printf (_("Fragment N°%d"), i+1);
        }
        else
        {
          str = g_strdup_printf (_("Molecule N°%d"), i+1);
        }
        active_glwin -> ogl_geom[k][* id][i] = create_coord_menu (0, str, TRUE, active_glwin -> oglmv[k][* id][0], & active_glwin -> gcid[* id][i][* id]);
        spm = create_menu_item (TRUE, str);
        g_free (str);
        gtk_menu_shell_append ((GtkMenuShell *)active_glwin -> oglmc[k][* id][0], spm);
        gtk_menu_item_set_submenu ((GtkMenuItem *)spm, color_box (active_glwin, j+i, * id, i));
      }
      else
      {
        active_glwin -> gcid[* id][i][* id].a = active_glwin -> proj;
        active_glwin -> gcid[* id][i][* id].b = * id;
        active_glwin -> gcid[* id][i][* id].c = i;
        active_glwin -> gcid[* id][i][* id].d = * id;
 
      }
      active_image -> spcolor[* id][0][i] = init_color (i, active_coord -> totcoord[* id]);
      active_image -> spcolor[* id][0][i].alpha = DEFAULT_ALPHA;
    }
  }
#endif
}

void init_menurings_ (int * coo, int * ids, int * ngsp, int coordt[* ngsp], int * init)
{
  int j;
 
  if (active_coord -> geolist[* coo][0] != NULL)
  {
    g_free (active_coord -> geolist[* coo][0]);
    active_coord -> geolist[* coo][0] = NULL;
  }
  active_coord -> geolist[* coo][0] = allocint (* ngsp);
#ifdef GTK4
  gcid_spcolor_setup (0, * coo);
  for ( j=0 ; j < * ngsp ; j++ )
  {
    active_coord -> geolist[* coo][0][j] = coordt[j];
    active_image -> show_coord[* coo][j] = TRUE;
    if ( * coo < 9)
    {
      color_box (active_glwin, -3, * ids, j);
      if (* init) active_image -> show_poly[* coo][j] = FALSE;
      active_image -> spcolor[* coo][0][j] = init_color (coordt[j]-3, active_glwin -> ring_max[* ids]);
      active_image -> spcolor[* coo][0][j].alpha = DEFAULT_ALPHA;
    }
    else
    {
      active_glwin -> gcid[9][j][9].a = active_glwin -> proj;
      active_glwin -> gcid[9][j][9].b = 0;
      active_glwin -> gcid[9][j][9].c = j;
      active_glwin -> gcid[9][j][9].d = 9;
    }
  }
#else
  gchar * str;
  GtkWidget * spm;
  GtkWidget * allt;
  int i;
  for (i=0 ; i < 2 ; i++)
  {
    j = 0;
    active_glwin -> oglmc[i][* coo][j] = NULL;
    active_glwin -> oglmc[i][* coo][j] = coord_color_setup (& j, * coo, i);
    if (! * init) active_glwin -> ogl_poly[i][* coo] = g_malloc0(*ngsp*sizeof*active_glwin -> ogl_poly[i][* coo]);
    for ( j=0 ; j < * ngsp ; j++ )
    {
      if (i == 0)
      {
        active_image -> show_coord[* coo][j] = TRUE;
        if (* coo < 9)
        {
          if (* init) active_image -> show_poly[* coo][j] = FALSE;
          active_image -> spcolor[* coo][0][j] = init_color (coordt[j]-3, active_glwin -> ring_max[* ids]);
          active_image -> spcolor[* coo][0][j].alpha = DEFAULT_ALPHA;
        }
        active_coord -> geolist[* coo][0][j] = coordt[j];
      }
      str = g_strdup_printf ("%d", coordt[j]);
      spm = create_menu_item (TRUE, str);
      active_glwin -> ogl_geom[i][* coo][j] = create_coord_menu (0, str, TRUE, NULL, & active_glwin -> gcid[* coo][j][* coo]);
      gtk_menu_shell_append ((GtkMenuShell *)active_glwin -> oglmc[i][* coo][0], spm);
      if (* coo < 9)
      {
        gtk_menu_item_set_submenu ((GtkMenuItem *)spm, color_box (active_glwin, -3, * ids, j));
        active_glwin -> ogl_poly[i][* coo][j] = create_coord_menu (1, str, active_image -> show_poly[* coo][j], NULL, & active_glwin -> gcid[* coo][j][* coo]);
      }
      else
      {
        active_glwin -> gcid[9][j][9].a = active_glwin -> proj;
        active_glwin -> gcid[9][j][9].b = 0;
        active_glwin -> gcid[9][j][9].c = j;
        active_glwin -> gcid[9][j][9].d = 9;
      }
      g_free (str);
    }
    allt = create_menu_item (TRUE, _("All"));
    g_signal_connect (G_OBJECT (allt), "activate", G_CALLBACK(coord_properties), & active_glwin -> colorp[* coo][1]);
    gtk_menu_shell_append ((GtkMenuShell *)active_glwin -> oglmc[i][* coo][0], allt);
  }
#endif
}

void init_opengl_coords (int id, int nt, int init)
{
  int k;
  active_coord -> species = active_project -> nspec;
  active_coord -> totcoord[id] = nt;
  if (active_image -> show_coord[id])
  {
    g_free (active_image -> show_coord[id]);
    active_image -> show_coord[id] = NULL;
  }
  active_image -> show_coord[id] = allocbool (nt);
#ifdef GTK3
  int i, j;
  for (i=0; i<2; i++)
  {
    if (active_glwin -> ogl_geom[i][id]) g_free (active_glwin -> ogl_geom[i][id]);
    active_glwin -> ogl_geom[i][id] =  g_malloc0(nt*sizeof*active_glwin -> ogl_geom[i][id]);
    for (j=0; j < nt; j++)
    {
      active_glwin -> ogl_geom[i][id][j] = NULL;
    }
  }
#endif
  if (id < 2 || id > 3)
  {
    k = (id > 3) ? 1 : active_project -> nspec;
    if (active_coord -> ntg[id]) g_free (active_coord -> ntg[id]);
    active_coord -> ntg[id] = g_malloc0(k*sizeof*active_coord -> ntg[id]);
    if (id > 3) active_coord -> ntg[id][0] = nt;
    if (id < 9)
    {
      if (! init)
      {
        if (active_image -> show_poly[id]) g_free (active_image -> show_poly[id]);
        active_image -> show_poly[id] = allocbool (nt);
      }
#ifdef GTK3
      for (i=0; i<2; i++)
      {
        if (active_glwin -> ogl_poly[i][id]) g_free (active_glwin -> ogl_poly[i][id]);
        active_glwin -> ogl_poly[i][id] = g_malloc0(nt*sizeof*active_glwin -> ogl_poly[i][id]);
        for (j=0; j < nt; j++)
        {
          active_glwin -> ogl_poly[i][id][j] = NULL;
        }
      }
#endif
    }
  }
}

void send_coord_opengl_ (int * id, int * num, int * cmin, int * cmax, int * nt, int coord[* num])
{
  int i, j, k;
  if (* nt) init_opengl_coords (* id, * nt, 0);
  if (* id < 2)
  {
    if (* id == 0)
    {
      // Total coordination
      active_coord -> cmax = * cmax;
      active_coord -> cmin = * cmin;
    }
    if (coord != NULL)
    {
      for (i=0, k=0; i < active_project -> steps; i++)
      {
        for (j=0; j < active_project -> natomes; j++, k++)
        {
          active_project -> atoms[i][j].coord[* id] = coord[k] - 1;
        }
      }
    }
  }
}