grcall.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: 'grcall.c'
*
* Contains:
*
 
 - The callbacks for the g(r)/g(k) calculation dialog
 
*
* List of functions:
 
  int recup_data_ (int * cd, int * rd);
 
  void initgr (int r);
  void update_rdf_view (project * this_proj, int rdf);
  void sendcutoffs_ (int * nc, double * totc, double partc[* nc][* nc]);
 
  G_MODULE_EXPORT void on_calc_gr_released (GtkWidget * widg, gpointer data);
  G_MODULE_EXPORT void on_cutcheck_toggled (GtkToggleButton * Button);
  G_MODULE_EXPORT void on_calc_gq_released (GtkWidget * widg, gpointer data);
 
*/
 
#include <gtk/gtk.h>
#include <string.h>
#include <stdlib.h>
 
#include "global.h"
#include "curve.h"
#include "bind.h"
#include "interface.h"
#include "callbacks.h"
#include "project.h"
 
int fitc = 0;
 
void initgr (int r)
{
  int i, j, k;
 
  active_project -> curves[r][0] -> name = g_strdup_printf ("g(r) neutrons");
  active_project -> curves[r][1] -> name = g_strdup_printf ("g(r) neutrons - smoothed");
  active_project -> curves[r][2] -> name = g_strdup_printf ("G(r) neutrons");
  active_project -> curves[r][3] -> name = g_strdup_printf ("G(r) neutrons - smoothed");
  active_project -> curves[r][4] -> name = g_strdup_printf ("D(r) neutrons");
  active_project -> curves[r][5] -> name = g_strdup_printf ("D(r) neutrons - smoothed");
  active_project -> curves[r][6] -> name = g_strdup_printf ("T(r) neutrons");
  active_project -> curves[r][7] -> name = g_strdup_printf ("T(r) neutrons - smoothed");
  active_project -> curves[r][8] -> name = g_strdup_printf ("g(r) X-rays");
  active_project -> curves[r][9] -> name = g_strdup_printf ("g(r) X-rays - smoothed");
  active_project -> curves[r][10] -> name = g_strdup_printf ("G(r) X-rays");
  active_project -> curves[r][11] -> name = g_strdup_printf ("G(r) X-rays - smoothed");
  active_project -> curves[r][12] -> name = g_strdup_printf ("D(r) X-rays");
  active_project -> curves[r][13] -> name = g_strdup_printf ("D(r) X-rays - smoothed");
  active_project -> curves[r][14] -> name = g_strdup_printf ("T(r) X-rays");
  active_project -> curves[r][15] -> name = g_strdup_printf ("T(r) X-rays - smoothed");
  k = 16;
  for ( i = 0 ; i < active_project -> nspec ; i++ )
  {
    for ( j = 0 ; j < active_project -> nspec ; j++ )
    {
      active_project -> curves[r][k] -> name = g_strdup_printf ("g(r)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      active_project -> curves[r][k] -> name = g_strdup_printf ("g(r)[%s,%s] - smoothed", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      active_project -> curves[r][k] -> name = g_strdup_printf ("G(r)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      active_project -> curves[r][k] -> name = g_strdup_printf ("G(r)[%s,%s] - smoothed", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      active_project -> curves[r][k] -> name = g_strdup_printf ("dn(r)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
    }
  }
  if ( active_project -> nspec == 2 )
  {
    active_project -> curves[r][k] -> name = g_strdup_printf("BT(r)[NN]");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf("BT(r)[NN] - smoothed");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf("BT(r)[NC]");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf("BT(r)[NC] - smoothed");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf("BT(r)[CC]");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf("BT(r)[CC] - smoothed");
  }
  addcurwidgets (activep, r, 0);
  active_project -> initok[r] = TRUE;
}
 
void update_rdf_view (project * this_proj, int rdf)
{
  gchar * str;
  if (this_proj -> text_buffer[rdf+OT] == NULL) this_proj -> text_buffer[rdf+OT] = add_buffer (NULL, NULL, NULL);
  view_buffer (this_proj -> text_buffer[rdf+OT]);
  print_info ("\n\nRadial distribution function(s)", "heading", this_proj -> text_buffer[rdf+OT]);
  if (rdf == GR)
  {
    print_info (" - real space calculation\n\n", "heading", this_proj -> text_buffer[rdf+OT]);
  }
  else
  {
    print_info (" - FFT[S(q)]\n\n", "heading", this_proj -> text_buffer[rdf+OT]);
  }
  print_info ("Calculation details:\n\n", NULL, this_proj -> text_buffer[rdf+OT]);
 
  if (rdf == GK)
  {
    print_info ("\tReciprocal space data:\n\n", NULL, this_proj -> text_buffer[rdf+OT]);
    print_info ("\t - Minimum vector Q", "bold", this_proj -> text_buffer[rdf+OT]);
    print_info ("min", "sub_bold", this_proj -> text_buffer[rdf+OT]);
    print_info (": ", "bold", this_proj -> text_buffer[rdf+OT]);
    str = g_strdup_printf ("%f", this_proj -> min[SK]);
    print_info (str, "bold_red", this_proj -> text_buffer[rdf+OT]);
    g_free (str);
    print_info (" Å", "bold", this_proj -> text_buffer[rdf+OT]);
    print_info ("-1", "sup_bold", this_proj -> text_buffer[rdf+OT]);
    print_info ("\n\t - Maximum vector Q", "bold", this_proj -> text_buffer[rdf+OT]);
    print_info ("max", "sub_bold", this_proj -> text_buffer[rdf+OT]);
    print_info (" for the FFT: ", "bold", this_proj -> text_buffer[rdf+OT]);
    str = g_strdup_printf ("%f", this_proj -> max[GK]);
    print_info (str, "bold_red", this_proj -> text_buffer[rdf+OT]);
    g_free (str);
    print_info (" Å", "bold", this_proj -> text_buffer[rdf+OT]);
    print_info ("-1", "sup_bold", this_proj -> text_buffer[rdf+OT]);
    print_info ("\n\n", NULL, this_proj -> text_buffer[rdf+OT]);
  }
  print_info ("\tReal space discretization:\n\n", NULL, this_proj -> text_buffer[rdf+OT]);
  print_info ("\t - Number of δr steps: ", "bold", this_proj -> text_buffer[rdf+OT]);
  str = g_strdup_printf ("%d", this_proj -> num_delta[rdf]);
  print_info (str, "bold_blue", this_proj -> text_buffer[rdf+OT]);
  g_free (str);
  print_info ("\n\n\t between 0.0 and ", NULL, this_proj -> text_buffer[rdf+OT]);
  print_info ("D", "bold", this_proj -> text_buffer[rdf+OT]);
  print_info ("max", "sub_bold", this_proj -> text_buffer[rdf+OT]);
  print_info ("\n\t where ", NULL, this_proj -> text_buffer[rdf+OT]);
  print_info ("D", "bold", this_proj -> text_buffer[rdf+OT]);
  print_info ("max", "sub_bold", this_proj -> text_buffer[rdf+OT]);
  print_info (" is the maximum distance in real space, ", NULL, this_proj -> text_buffer[rdf+OT]);
  print_info ("D", "bold", this_proj -> text_buffer[rdf+OT]);
  print_info ("max", "sub_bold", this_proj -> text_buffer[rdf+OT]);
  print_info (" = ", NULL, this_proj -> text_buffer[rdf+OT]);
  str = g_strdup_printf ("%f", this_proj -> max[GR]);
  print_info (str, "bold_blue", this_proj -> text_buffer[rdf+OT]);
  g_free (str);
  print_info (" Å\n\n\t - δr = ", "bold", this_proj -> text_buffer[rdf+OT]);
  str = g_strdup_printf ("%f", this_proj -> delta[rdf]);
  print_info (str, "bold_blue", this_proj -> text_buffer[rdf+OT]);
  g_free (str);
  print_info (" Å\n", "bold", this_proj -> text_buffer[rdf+OT]);
  print_info (calculation_time(TRUE, this_proj -> calc_time[rdf]), NULL, this_proj -> text_buffer[rdf+OT]);
}
 
G_MODULE_EXPORT void on_calc_gr_released (GtkWidget * widg, gpointer data)
{
  int i;
  if (! active_project -> initok[GR]) initgr (GR);
  clean_curves_data (GR, 0, active_project -> numc[GR]);
  active_project -> delta[GR] = active_project -> max[GR] / active_project -> num_delta[GR];
  prepostcalc (widg, FALSE, GR, 0, opac);
  clock_gettime (CLOCK_MONOTONIC, & start_time);
  i = g_of_r_ (& active_project -> num_delta[GR], & active_project -> delta[GR], & fitc);
  clock_gettime (CLOCK_MONOTONIC, & stop_time);
  active_project -> calc_time[GR] = get_calc_time (start_time, stop_time);
  prepostcalc (widg, TRUE, GR, i, 1.0);
  if (! i)
  {
    remove_action (analyze_acts[SQ].action_name);
    show_error ("The RDF's calculation has failed", 0, widg);
  }
  else
  {
    add_action (analyze_actions[SQ]);
    update_rdf_view (active_project, GR);
    show_the_widgets (curvetoolbox);
  }
  fill_tool_model ();
  for (i=0; i<4; i=i+3) update_after_calc (i);
}
 
void sendcutoffs_ (int * nc, double * totc, double partc[* nc][* nc])
{
  int i, j;
 
  active_chem -> grtotcutoff = * totc;
  for ( i=0; i< active_project -> nspec; i++)
  {
    for (j=0; j<active_project -> nspec; j++)
    {
      active_chem -> cutoffs[i][j]=partc[j][i];
    }
  }
  active_project -> dmtx = FALSE;
}
 
#ifdef GTK4
G_MODULE_EXPORT void on_cutcheck_toggled (GtkCheckButton * but, gpointer data)
#else
G_MODULE_EXPORT void on_cutcheck_toggled (GtkToggleButton * but, gpointer data)
#endif
{
  gboolean status;
#ifdef GTK4
  status = gtk_check_button_get_active (but);
#else
  status = gtk_toggle_button_get_active (but);
#endif
  if (status)
  {
    fitc = 1;
  }
  else
  {
    fitc = 0;
  }
}
 
int recup_data_ (int * cd, int * rd)
{
  if (* rd == 0)
  {
    return send_gr_ (cd,
                     & active_project -> curves[GR][* cd] -> ndata,
                     & active_project -> delta[GR],
                     active_project -> curves[GR][* cd] -> data[0],
                     active_project -> curves[GR][* cd] -> data[1]);
  }
  else
  {
    return send_sq_ (cd,
                     & active_project -> curves[SK][* cd] -> ndata,
                     & active_project -> delta[GK],
                     active_project -> curves[SK][* cd] -> data[0],
                     active_project -> curves[SK][* cd] -> data[1]);
  }
}
 
G_MODULE_EXPORT void on_calc_gq_released (GtkWidget * widg, gpointer data)
{
  int i;
 
  if (! active_project -> initok[GK]) initgr (GK);
  clean_curves_data (GK, 0, active_project -> numc[GK]);
  active_project -> delta[GK] = active_project -> max[GR] / active_project -> num_delta[GK];
  prepostcalc (widg, FALSE, GK, 0, opac);
  clock_gettime (CLOCK_MONOTONIC, & start_time);
  i = g_of_r_fft_ (& active_project -> num_delta[GK],
                   & active_project -> delta[GK],
                   & active_project -> max[GK]);
  clock_gettime (CLOCK_MONOTONIC, & stop_time);
  active_project -> calc_time[GK] = get_calc_time (start_time, stop_time);
  prepostcalc (widg, TRUE, GK, i, 1.0);
  if (! i)
  {
    show_error ("The RDF's from FFT[S(k)] calculation has failed", 0, widg);
  }
  else
  {
    update_rdf_view (active_project, GK);
    show_the_widgets (curvetoolbox);
  }
  fill_tool_model ();
  for (i=0; i<4; i=i+3) update_after_calc (i);
}