ringscall.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: 'ringscall.c'
*
* Contains:
*
 
 - The callbacks for the ring statistics calculation dialog
 
*
* List of functions:
 
  void initrng ();
  void update_rings_menus (glwin * view);
  void update_rings_view (project * this_proj, int c);
  void clean_rings_data (int rid, glwin * view);
  void save_rings_data_ (int * taille,
                         double ectrc[* taille],
                         double ectpna[* taille],
                         double ectmax[* taille],
                         double ectmin[* taille],
                         double * rpstep, double * ectrpst,
                         double * nampat, double * ectampat);
 
  G_MODULE_EXPORT void on_calc_rings_released (GtkWidget * widg, gpointer data);
 
*/
 
#ifdef HAVE_CONFIG_H
#  include <config.h>
#endif
 
#include <gtk/gtk.h>
#include <string.h>
#include <stdlib.h>
 
#include "global.h"
#include "bind.h"
#include "interface.h"
#include "callbacks.h"
#include "project.h"
#include "glview.h"
#include "curve.h"
#include "initcoord.h"
 
extern GtkWidget * prep_rings_menu (glwin * view, int id);
extern gboolean run_distance_matrix (GtkWidget * widg, int calc, int up_ngb);
extern void clean_coord_window (project * this_proj);
#ifdef GTK3
extern G_MODULE_EXPORT void show_hide_poly (GtkWidget * widg, gpointer data);
#else
extern G_MODULE_EXPORT void show_hide_poly (GSimpleAction * action, GVariant * parameter, gpointer data);
#endif
gboolean toggled_rings;
 
void initrng ()
{
  int i, j, k, l;
  char * cp[4] = {"Rc(n)[", "Pn(n)[", "Pmax(n)[", "Pmin(n)["};
 
  l = 0;
  for ( i = 0 ; i < 5 ; i++ )
  {
    for ( j = 0 ; j < 4 ; j++ )
    {
 
      active_project -> curves[RI][l] -> name = g_strdup_printf ("%s - %sAll]", rings_type[i], cp[j]);
      l=l+1;
    }
    for ( j = 0 ; j < active_project -> nspec ; j++ )
    {
      for ( k = 0 ; k < 4 ; k++ )
      {
        active_project -> curves[RI][l] -> name = g_strdup_printf ("%s - %s%s]", rings_type[i], cp[k], active_chem -> label[j]);
        l=l+1;
      }
    }
  }
  addcurwidgets (activep, RI, 0);
  active_project -> initok[RI] = TRUE;
}
 
#ifdef GTK3
void update_rings_menus (glwin * view)
{
  int i, j;
  GtkWidget * menu;
  for (i=0; i<2; i++)
  {
    menu = gtk_menu_item_get_submenu (GTK_MENU_ITEM(view -> ogl_rings[i*6]));
    if (GTK_IS_WIDGET(menu))
    {
      for (j=1; j<OGL_RINGS/2; j++)
      {
        if (GTK_IS_WIDGET(view -> ogl_rings[i*6+j]))
        {
          g_object_ref (view -> ogl_rings[i*6+j]);
          gtk_container_remove (GTK_CONTAINER(menu), view -> ogl_rings[i*6+j]);
        }
      }
    }
    gtk_menu_item_set_submenu ((GtkMenuItem *)view -> ogl_rings[i*6], prep_rings_menu (view, i*6));
    show_the_widgets (view -> ogl_rings[i*6]);
    widget_set_sensitive (view -> ogl_rings[i*6], view -> rings);
  }
}
#endif
 
void update_rings_view (project * this_proj, int c)
{
  int i, j, k;
  gchar * nelt;
  gchar * col;
  gchar * tab;
  gchar * cid;
  gchar * str;
 
  if (this_proj -> text_buffer[RI+OT] == NULL) this_proj -> text_buffer[RI+OT] = add_buffer (NULL, NULL, NULL);
  view_buffer (this_proj -> text_buffer[RI+OT]);
  j = this_proj -> rsparam[c][0];
  if (j == 0)
  {
    nelt = g_strdup_printf ("All");
    col = NULL;
  }
  else
  {
    nelt = g_strdup_printf ("%s", this_proj -> chemistry -> label[j-1]);
    col = textcolor(j-1);
  }
  print_info ("\n\nRing statistics\n\n", "heading", this_proj -> text_buffer[RI+OT]);
  str = g_strdup_printf ("\n%s rings analysis details:\n", rings_type[c]);
  print_info (str, "italic", this_proj -> text_buffer[RI+OT]);
  g_free (str);
 
  if (this_proj -> rsparam[c][2])
  {
    print_info (" * only ABAB rings have been considered\n", "italic", this_proj -> text_buffer[RI+OT]);
  }
  if (this_proj -> rsparam[c][3])
  {
    print_info (" * no homopolar bonds in the rings (A-A, B-B ...)\n", "italic", this_proj -> text_buffer[RI+OT]);
  }
  if (this_proj -> rsparam[c][4])
  {
    print_info (" * no homopolar bonds in the connectivity matrix (A-A, B-B ...)\n", "italic", this_proj -> text_buffer[RI+OT]);
  }
 
  print_info ("\n Atom(s) used to start the search: ", NULL, this_proj -> text_buffer[RI+OT]);
  print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
  if (j != 0) print_info (" atom(s) only", NULL, this_proj -> text_buffer[RI+OT]);
 
  if (this_proj -> steps > 1)
  {
    print_info ("\n Average number of rings per configuration: ", NULL, this_proj -> text_buffer[RI+OT]);
    str = g_strdup_printf ("%f", this_proj -> rsdata[c][0]);
    print_info (str, "bold", this_proj -> text_buffer[RI+OT]);
    g_free (str);
    str = g_strdup_printf (" +/- %f\n", this_proj -> rsdata[c][1]);
    print_info (str, "bold", this_proj -> text_buffer[RI+OT]);
    g_free (str);
  }
  else
  {
    print_info ("\n Total number of rings: ", NULL, this_proj -> text_buffer[RI+OT]);
    str = g_strdup_printf ("%f\n", this_proj -> rsdata[c][0]);
    print_info (str, "bold", this_proj -> text_buffer[RI+OT]);
    g_free (str);
  }
  if (c  == 1 || c == 2)
  {
    if (this_proj -> steps > 1)
    {
      print_info (" Average number of ring(s) with n > ", NULL, this_proj -> text_buffer[RI+OT]);
    }
    else
    {
      print_info (" Number of ring(s) with n > ", NULL, this_proj -> text_buffer[RI+OT]);
    }
    str = g_strdup_printf ("%d", this_proj -> rsparam[c][1]);
    print_info (str, "bold", this_proj -> text_buffer[RI+OT]);
    g_free (str);
    print_info ("  nodes that potentially exist: ", NULL, this_proj -> text_buffer[RI+OT]);
    str = g_strdup_printf ("%f", this_proj -> rsdata[c][2]);
    print_info (str, "bold", this_proj -> text_buffer[RI+OT]);
    g_free (str);
    if (this_proj -> steps > 1)
    {
      str = g_strdup_printf (" +/- %f", this_proj -> rsdata[c][3]);
      print_info (str, "bold", this_proj -> text_buffer[RI+OT]);
      g_free (str);
    }
    print_info ("\n", NULL, this_proj -> text_buffer[RI+OT]);
  }
  print_info ("\n\t n\tRc(n)[", "bold", this_proj -> text_buffer[RI+OT]);
  print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
  if (this_proj -> steps > 1)
  {
    if (j == this_proj -> nspec)
    {
      print_info ("]\t  +/-   \tPn(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\t  +/-   \tPmax(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\t  +/-   \tPmin(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\t  +/-\n", "bold", this_proj -> text_buffer[RI+OT]);
    }
    else
    {
      print_info ("]\t   +/-  \tPn(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\t   +/-  \tPmax(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\t   +/-  \tPmin(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\t   +/-  \n", "bold", this_proj -> text_buffer[RI+OT]);
    }
  }
  else
  {
    if (j == this_proj -> nspec)
    {
      print_info ("]\tPn(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\tPmax(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\tPmin(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\n", "bold", this_proj -> text_buffer[RI+OT]);
    }
    else
    {
      print_info ("]\tPn(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\tPmax(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\tPmin(n)[", "bold", this_proj -> text_buffer[RI+OT]);
      print_info (nelt, col, this_proj -> text_buffer[RI+OT]);
      print_info ("]\n", "bold", this_proj -> text_buffer[RI+OT]);
    }
  }
  tab = NULL;
  cid = NULL;
  k = 4*(c*(this_proj -> nspec+1) + this_proj -> rsparam[c][0]);
  j = 1;
  for ( i=2 ; i < this_proj -> rsparam[c][1] ; i++ )
  {
    if (this_proj -> curves[RI][k] -> data[1][i] != 0.0)
    {
      j ++;
      if (j - 2*(j/2) == 0)
      {
        tab = g_strdup_printf ("grey_back");
        cid = g_strdup_printf ("bold_grey_back");
      }
      else
      {
        tab = NULL;
        cid = g_strdup_printf ("bold");
      }
      print_info ("\t", NULL, this_proj -> text_buffer[RI+OT]);
      if (i < 9)
      {
        print_info (" ",cid, this_proj -> text_buffer[RI+OT]);
      }
      str = g_strdup_printf("%d", i+1);
      print_info (str, cid, this_proj -> text_buffer[RI+OT]);
      g_free (str);
      str = g_strdup_printf("\t%f\t", this_proj -> curves[RI][k] -> data[1][i]);
      print_info (str, tab, this_proj -> text_buffer[RI+OT]);
      g_free (str);
      if (this_proj -> steps > 1)
      {
        str = g_strdup_printf("%f\t", this_proj -> curves[RI][k] -> err[i]);
        print_info (str, tab, this_proj -> text_buffer[RI+OT]);
        g_free (str);
      }
      str = g_strdup_printf("%f\t", this_proj -> curves[RI][k+1] -> data[1][i]);
      print_info (str, tab, this_proj -> text_buffer[RI+OT]);
      g_free (str);
      if (this_proj -> steps > 1)
      {
        str = g_strdup_printf("%f\t", this_proj -> curves[RI][k+1] -> err[i]);
        print_info (str, tab, this_proj -> text_buffer[RI+OT]);
        g_free (str);
      }
      str = g_strdup_printf("%f\t", this_proj -> curves[RI][k+2] -> data[1][i]);
      print_info (str, tab, this_proj -> text_buffer[RI+OT]);
      g_free (str);
      if (this_proj -> steps > 1)
      {
        str = g_strdup_printf("%f\t", this_proj -> curves[RI][k+2] -> err[i]);
        print_info (str, tab, this_proj -> text_buffer[RI+OT]);
        g_free (str);
      }
      str = g_strdup_printf("%f", this_proj -> curves[RI][k+3] -> data[1][i]);
      print_info (str, tab, this_proj -> text_buffer[RI+OT]);
      g_free (str);
      if (this_proj -> steps > 1)
      {
        str = g_strdup_printf("\t%f", this_proj -> curves[RI][k+3] -> err[i]);
        print_info (str, tab, this_proj -> text_buffer[RI+OT]);
        g_free (str);
      }
      print_info ("\n", NULL, this_proj -> text_buffer[RI+OT]);
      if (tab != NULL)
      {
        g_free (tab);
      }
      if (cid != NULL)
      {
        g_free (cid);
      }
    }
  }
  print_info (calculation_time(TRUE, this_proj -> rsdata[c][4]), NULL, this_proj -> text_buffer[RI+OT]);
 
  g_free (nelt);
  if (col != NULL)
  {
    g_free (col);
  }
}
 
void clean_rings_data (int rid, glwin * view)
{
  project * this_proj = get_project_by_id(view -> proj);
  view -> ring_max[rid] = 0;
  int i, j;
#ifdef GTK3
  // GTK3 Menu Action To Check
  for (i=0; i<this_proj -> coord -> totcoord[4+rid]; i++)
  {
    if (view -> ogl_poly[0][4+rid][i] != NULL)
    {
      if (GTK_IS_WIDGET(view -> ogl_poly[0][4+rid][i]))
      {
        if (view -> anim -> last -> img -> show_poly[4+rid][i])
        {
          gtk_check_menu_item_set_active ((GtkCheckMenuItem *)view -> ogl_poly[0][4+rid][i], FALSE);
          show_hide_poly (view -> ogl_poly[0][4+rid][i], & view -> gcid[4+rid][i][4+rid]);
        }
      }
    }
  }
#endif
  if (this_proj -> coord -> totcoord[4+rid])
  {
    if (this_proj -> coord -> ntg[4+rid]) g_free (this_proj -> coord -> ntg[4+rid]);
    this_proj -> coord -> ntg[4+rid] = NULL;
    if (this_proj -> coord -> geolist[4+rid][0]) g_free (this_proj -> coord -> geolist[4+rid][0]);
    this_proj -> coord -> geolist[4+rid][0] = NULL;
    this_proj -> coord -> totcoord[4+rid] = 0;
  }
  if (view -> all_rings[rid]) g_free (view -> all_rings[rid]);
  view -> all_rings[rid] = NULL;
  if (view -> num_rings[rid]) g_free (view -> num_rings[rid]);
  view -> num_rings[rid] = NULL;
  if (view -> show_rpoly[rid]) g_free (view -> show_rpoly[rid]);
  view -> show_rpoly[rid] = NULL;
  if (view -> gcid[4+rid]) g_free (view -> gcid[4+rid]);
  view -> gcid[4+rid] = NULL;
  for (i=0; i<this_proj -> steps; i++)
  {
    for (j=0; j<this_proj -> natomes; j++)
    {
      if (this_proj -> atoms[i][j].rings[rid])
      {
        g_free (this_proj -> atoms[i][j].rings[rid]);
        this_proj -> atoms[i][j].rings[rid] = NULL;
      }
    }
  }
  int shaders[1] = {RINGS};
  re_create_md_shaders (1, shaders, this_proj);
  update (view);
#ifdef GTK4
  update_menu_bar (view);
#endif
}
 
G_MODULE_EXPORT void on_calc_rings_released (GtkWidget * widg, gpointer data)
{
  int search = active_project -> rsearch[0];
  int i, j, k;
 
  if (toggled_rings) active_project -> dmtx = FALSE;
 
#ifdef DEBUG
  g_debug ("Calc rings !");
  g_debug (" - rings definition: %d", search);
  if (active_project -> rsparam[search][2]) g_debug (" - only ABAB rings !");
  if (active_project -> rsparam[search][3]) g_debug (" - no homopolar bonds in rings !");
  if (active_project -> rsparam[search][4]) g_debug (" - no homopolar bonds at all !");
  g_debug (" - dmtx= %d", active_project -> dmtx);
#endif
 
  cutoffsend ();
  //if (active_project -> steps > 1) statusb = 1;
  if (! active_project -> initok[RI])
  {
    initrng ();
  }
  active_project -> rsparam[search][5] = 0;
  if (! active_project -> dmtx || active_project -> rsparam[search][4] || (search > 2 && active_cell -> pbc))
  {
    active_project -> dmtx = run_distance_matrix (widg, search+1, 0);
  }
  if (active_project -> dmtx)
  {
    i = search;
    j = 4*(active_project -> nspec + 1) * i;
    clean_curves_data (RI, j+4*active_project -> rsparam[i][0], j+4*(active_project -> rsparam[i][0]+1));
    clean_rings_data (i, active_glwin);
    active_glwin -> all_rings[i] = g_malloc0 (active_project -> steps*sizeof*active_glwin -> all_rings[i]);
    active_glwin -> num_rings[i] = g_malloc0 (active_project -> steps*sizeof*active_glwin -> num_rings[i]);
    active_glwin -> show_rpoly[i] = g_malloc0 (active_project -> steps*sizeof*active_glwin -> show_rpoly[i]);
    active_glwin -> ring_max[i] = active_project -> rsparam[i][1];
    active_glwin -> rings = TRUE;
    for (j=0; j<active_project -> steps; j++)
    {
      active_glwin -> all_rings[i][j] = g_malloc0 (active_project -> rsparam[i][1]*sizeof*active_glwin -> all_rings[i][j]);
      active_glwin -> num_rings[i][j] = allocint (active_project -> rsparam[i][1]);
      active_glwin -> show_rpoly[i][j] = g_malloc (active_project -> rsparam[i][1]*sizeof*active_glwin -> show_rpoly[i][j]);
      for (k=0; k < active_project -> natomes; k++)
      {
        active_project -> atoms[j][k].rings[i] = g_malloc0 (active_project -> rsparam[i][1]*sizeof*active_project -> atoms[j][k].rings[i]);
      }
    }
    prepostcalc (widg, FALSE, RI, 0, opac);
    clock_gettime (CLOCK_MONOTONIC, & start_time);
    j = initrings_ (& search,
                    & active_project -> rsparam[i][1],
                    & active_project -> rsparam[i][0],
                    & active_project -> rsearch[1],
                    & active_project -> rsparam[i][2],
                    & active_project -> rsparam[i][3]);
    clock_gettime (CLOCK_MONOTONIC, & stop_time);
    active_project -> rsdata[i][4] = get_calc_time (start_time, stop_time);
    if (j == 0)
    {
      show_error ("The ring statistics calculation has failed", 0, widg);
      active_glwin -> ring_max[i] = 0;
      active_project -> rsdata[i][4] = 0.0;
    }
    else if (j == 2)
    {
      gchar * str = g_strdup_printf ("\t<b>The ring statistics have failed !</b>\n\n"
                                     "The number of ring per MD step appears\n"
                                     "to be bigger than the initial value of <b>%d</b>\n"
                                     "used to allocate memory to store the results.\n\n"
                                     "Increase the value and start again !",
                                     active_project -> rsearch[1]);
      show_error (str, 0, widg);
      g_free (str);
      active_glwin -> ring_max[i] = 0;
      active_project -> rsdata[i][4] = 0.0;
      j = 0;
    }
    else
    {
      if (active_coord -> totcoord[4+search])
      {
        active_project -> rsparam[search][5] = 1;
        update_rings_view (active_project, search);
      }
      else
      {
        active_glwin -> ring_max[i] = 0;
      }
    }
    prepostcalc (widg, TRUE, RI, j, 1.0);
  }
  else
  {
    show_error ("The nearest neighbors table calculation has failed", 0, widg);
  }
  active_glwin -> rings = FALSE;
  for (i=0; i<5; i++)
  {
    if (active_coord -> totcoord[4+i])
    {
      active_glwin -> rings = TRUE;
      break;
    }
  }
  gtk_widget_show (curvetoolbox);
  clean_coord_window (active_project);
#ifdef GTK3
  update_rings_menus (active_glwin);
#else
  update_menu_bar (active_glwin);
#endif
  fill_tool_model ();
  if (search > 2 && active_cell -> pbc) active_project -> dmtx = FALSE;
}
 
void save_rings_data_ (int * taille,
                       double ectrc[* taille],
                       double ectpna[* taille],
                       double ectmax[* taille],
                       double ectmin[* taille],
                       double * rpstep, double * ectrpst,
                       double * nampat, double * ectampat)
{
  int i, j;
  i = active_project -> rsearch[0];
  active_project -> rsdata[i][0] = * rpstep;
  active_project -> rsdata[i][1] = * ectrpst;
  active_project -> rsdata[i][2] = * nampat;
  active_project -> rsdata[i][3] = * ectampat;
  j = 4*(i*(active_project -> nspec+1) + active_project -> rsparam[i][0]);
  active_project -> curves[RI][j] -> err = duplicate_double (* taille, ectrc);
  active_project -> curves[RI][j+1] -> err = duplicate_double (* taille, ectpna);
  active_project -> curves[RI][j+2] -> err = duplicate_double (* taille, ectmax);
  active_project -> curves[RI][j+3] -> err = duplicate_double (* taille, ectmin);
}