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) 2022-2026 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 init_gr (project * this_proj, int rdf);
  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 init_gr (project * this_proj, int rdf)
{
  int i, j, k;
  this_proj -> analysis[rdf] -> curves[0] -> name = g_strdup_printf ("g(r) %s", _("Neutrons"));
  this_proj -> analysis[rdf] -> curves[1] -> name = g_strdup_printf ("g(r) %s - %s", _("Neutrons"), _("smoothed"));
  this_proj -> analysis[rdf] -> curves[2] -> name = g_strdup_printf ("G(r) %s", _("Neutrons"));
  this_proj -> analysis[rdf] -> curves[3] -> name = g_strdup_printf ("G(r) %s - %s", _("Neutrons"), _("smoothed"));
  this_proj -> analysis[rdf] -> curves[4] -> name = g_strdup_printf ("D(r) %s", _("Neutrons"));
  this_proj -> analysis[rdf] -> curves[5] -> name = g_strdup_printf ("D(r) %s - %s", _("Neutrons"), _("smoothed"));
  this_proj -> analysis[rdf] -> curves[6] -> name = g_strdup_printf ("T(r) %s", _("Neutrons"));
  this_proj -> analysis[rdf] -> curves[7] -> name = g_strdup_printf ("T(r) %s - %s", _("Neutrons"), _("smoothed"));
  this_proj -> analysis[rdf] -> curves[8] -> name = g_strdup_printf ("g(r) %s", _("X-rays"));
  this_proj -> analysis[rdf] -> curves[9] -> name = g_strdup_printf ("g(r) %s - %s", _("X-rays"), _("smoothed"));
  this_proj -> analysis[rdf] -> curves[10] -> name = g_strdup_printf ("G(r) %s", _("X-rays"));
  this_proj -> analysis[rdf] -> curves[11] -> name = g_strdup_printf ("G(r) %s - %s", _("X-rays"), _("smoothed"));
  this_proj -> analysis[rdf] -> curves[12] -> name = g_strdup_printf ("D(r) %s", _("X-rays"));
  this_proj -> analysis[rdf] -> curves[13] -> name = g_strdup_printf ("D(r) %s - %s", _("X-rays"), _("smoothed"));
  this_proj -> analysis[rdf] -> curves[14] -> name = g_strdup_printf ("T(r) %s", _("X-rays"));
  this_proj -> analysis[rdf] -> curves[15] -> name = g_strdup_printf ("T(r) %s - %s", _("X-rays"), _("smoothed"));
  k = 16;
  for ( i = 0 ; i < this_proj -> nspec ; i++ )
  {
    for ( j = 0 ; j < this_proj -> nspec ; j++ )
    {
      this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf ("g(r)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf ("g(r)[%s,%s] - %s", active_chem -> label[i], active_chem -> label[j], _("smoothed"));
      k=k+1;
      this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf ("G(r)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf ("G(r)[%s,%s] - %s", active_chem -> label[i], active_chem -> label[j], _("smoothed"));
      k=k+1;
      this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf ("dn(r)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
    }
  }
  if ( this_proj -> nspec == 2 )
  {
    this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf("BT(r)[NN]");
    k=k+1;
    this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf("BT(r)[NN] - %s", _("smoothed"));
    k=k+1;
    this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf("BT(r)[NC]");
    k=k+1;
    this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf("BT(r)[NC] - %s", _("smoothed"));
    k=k+1;
    this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf("BT(r)[CC]");
    k=k+1;
    this_proj -> analysis[rdf] -> curves[k] -> name = g_strdup_printf("BT(r)[CC] - %s", _("smoothed"));
  }
  add_curve_widgets (this_proj, rdf);
  this_proj -> analysis[rdf] -> init_ok = TRUE;
}

void update_rdf_view (project * this_proj, int rdf)
{
  gchar * str;
  if (this_proj -> analysis[rdf] -> calc_buffer == NULL) this_proj -> analysis[rdf] -> calc_buffer = add_buffer (NULL, NULL, NULL);
  view_buffer (this_proj -> analysis[rdf] -> calc_buffer);
  print_info (_("\n\nRadial distribution function(s)"), "heading", this_proj -> analysis[rdf] -> calc_buffer);
  if (rdf == GDR)
  {
    print_info (_(" - real space calculation\n\n"), "heading", this_proj -> analysis[rdf] -> calc_buffer);
  }
  else
  {
    print_info (_(" - FFT[S(q)]\n\n"), "heading", this_proj -> analysis[rdf] -> calc_buffer);
  }
  print_info (_("Calculation details:\n\n"), NULL, this_proj -> analysis[rdf] -> calc_buffer);
 
  if (rdf == GDK)
  {
    print_info (_("\tReciprocal space data:\n\n"), NULL, this_proj -> analysis[rdf] -> calc_buffer);
    print_info (_("\t - Minimum vector Q"), "bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info ("min", "sub_bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info (": ", "bold", this_proj -> analysis[rdf] -> calc_buffer);
    str = g_strdup_printf ("%f", this_proj -> analysis[SKD] -> min);
    print_info (str, "bold_red", this_proj -> analysis[rdf] -> calc_buffer);
    g_free (str);
    print_info (" Å", "bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info ("-1", "sup_bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info (_("\n\t - Maximum vector Q"), "bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info ("max", "sub_bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info (_(" for the FFT: "), "bold", this_proj -> analysis[rdf] -> calc_buffer);
    str = g_strdup_printf ("%f", this_proj -> analysis[rdf] -> max);
    print_info (str, "bold_red", this_proj -> analysis[rdf] -> calc_buffer);
    g_free (str);
    print_info (" Å", "bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info ("-1", "sup_bold", this_proj -> analysis[rdf] -> calc_buffer);
    print_info ("\n\n", NULL, this_proj -> analysis[rdf] -> calc_buffer);
  }
  print_info (_("\tReal space discretization:\n\n"), NULL, this_proj -> analysis[rdf] -> calc_buffer);
  print_info (_("\t - Number of δr steps: "), "bold", this_proj -> analysis[rdf] -> calc_buffer);
  str = g_strdup_printf ("%d", this_proj -> analysis[rdf] -> num_delta);
  print_info (str, "bold_blue", this_proj -> analysis[rdf] -> calc_buffer);
  g_free (str);
  print_info (_("\n\n\t between 0.0 and "), NULL, this_proj -> analysis[rdf] -> calc_buffer);
  print_info ("D", "bold", this_proj -> analysis[rdf] -> calc_buffer);
  print_info ("max", "sub_bold", this_proj -> analysis[rdf] -> calc_buffer);
  print_info (_("\n\t where "), NULL, this_proj -> analysis[rdf] -> calc_buffer);
  print_info ("D", "bold", this_proj -> analysis[rdf] -> calc_buffer);
  print_info ("max", "sub_bold", this_proj -> analysis[rdf] -> calc_buffer);
  print_info (_(" is the maximum distance in real space, "), NULL, this_proj -> analysis[rdf] -> calc_buffer);
  print_info ("D", "bold", this_proj -> analysis[rdf] -> calc_buffer);
  print_info ("max", "sub_bold", this_proj -> analysis[rdf] -> calc_buffer);
  print_info (" = ", NULL, this_proj -> analysis[rdf] -> calc_buffer);
  str = g_strdup_printf ("%f", this_proj -> analysis[rdf] -> max);
  print_info (str, "bold_blue", this_proj -> analysis[rdf] -> calc_buffer);
  g_free (str);
  print_info (" Å\n\n\t - δr = ", "bold", this_proj -> analysis[rdf] -> calc_buffer);
  str = g_strdup_printf ("%f", this_proj -> analysis[rdf] -> delta);
  print_info (str, "bold_blue", this_proj -> analysis[rdf] -> calc_buffer);
  g_free (str);
  print_info (" Å\n", "bold", this_proj -> analysis[rdf] -> calc_buffer);
  print_info (calculation_time(TRUE, this_proj -> analysis[rdf] -> calc_time), NULL, this_proj -> analysis[rdf] -> calc_buffer);
}

G_MODULE_EXPORT void on_calc_gr_released (GtkWidget * widg, gpointer data)
{
  int i;
  if (! active_project -> analysis[GDR] -> init_ok) init_gr (active_project, GDR);
  clean_curves_data (GDR, 0, active_project -> analysis[GDR] -> numc);
  active_project -> analysis[GDR] -> delta = active_project -> analysis[GDR] -> max / active_project -> analysis[GDR] -> num_delta;
  prepostcalc (widg, FALSE, GDR, 0, opac);
  i = g_of_r_ (& active_project -> analysis[GDR] -> num_delta, & active_project -> analysis[GDR] -> delta, & fitc);
  prepostcalc (widg, TRUE, GDR, i, 1.0);
  if (! i)
  {
    remove_action ("analyze.1");
    show_error (_("The g(r) calculation has failed"), 0, widg);
  }
  else
  {
    add_analysis_action (1);
    update_rdf_view (active_project, GDR);
    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 = button_get_status ((GtkWidget *)but);
  if (status)
  {
    fitc = 1;
  }
  else
  {
    fitc = 0;
  }
}

int recup_data_ (int * cd, int * rd)
{
  if (* rd == 0)
  {
    return send_gr_ (cd,
                     & active_project -> analysis[GDR] -> curves[* cd] -> ndata,
                     & active_project -> analysis[GDR] -> delta,
                     active_project -> analysis[GDR] -> curves[* cd] -> data[0],
                     active_project -> analysis[GDR] -> curves[* cd] -> data[1]);
  }
  else
  {
    return send_sq_ (cd,
                     & active_project -> analysis[SKD] -> curves[* cd] -> ndata,
                     & active_project -> analysis[GDK] -> delta,
                     active_project -> analysis[SKD] -> curves[* cd] -> data[0],
                     active_project -> analysis[SKD] -> curves[* cd] -> data[1]);
  }
}

G_MODULE_EXPORT void on_calc_gq_released (GtkWidget * widg, gpointer data)
{
  int i;
 
  if (! active_project -> analysis[GDK] -> init_ok) init_gr (active_project, GDK);
  clean_curves_data (GDK, 0, active_project -> analysis[GDK] -> numc);
  active_project -> analysis[GDK] -> delta = active_project -> analysis[GDK] -> max / active_project -> analysis[GDK] -> num_delta;
  prepostcalc (widg, FALSE, GDK, 0, opac);
  i = g_of_r_fft_ (& active_project -> analysis[GDK] -> num_delta,
                   & active_project -> analysis[GDK] -> delta,
                   & active_project -> analysis[GDK] -> max);
  prepostcalc (widg, TRUE, GDK, i, 1.0);
  if (! i)
  {
    show_error (_("The g(r) from FFT[S(k)] calculation has failed"), 0, widg);
  }
  else
  {
    update_rdf_view (active_project, GDK);
    show_the_widgets (curvetoolbox);
  }
  fill_tool_model ();
  for (i=0; i<4; i=i+3) update_after_calc (i);
}