sqcall.c

Go to the documentation of this file.

/* 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: 'sqcall.c'
*
* Contains:
*
 
 - The callbacks for the s(q) / s(k) calculation dialog
 
*
* List of functions:
 
  void init_sq (project * this_proj, int sqk);
  void update_sq_view (project * this_proj, int sqk);
  void save_xsk_ (int * interv, double datacurve[* interv]);
 
  G_MODULE_EXPORT void on_calc_sq_released (GtkWidget * widg, gpointer data);
  G_MODULE_EXPORT void on_calc_sk_released (GtkWidget * widg, gpointer data);
 
*/
 
#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 "curve.h"

void init_sq (project * this_proj, int sqk)
{
  int i, j, k;
 
  this_proj -> analysis[sqk] -> curves[0] -> name = g_strdup_printf ("S(q) %s", _("Neutrons"));
  this_proj -> analysis[sqk] -> curves[1] -> name = g_strdup_printf ("S(q) %s - %s", _("Neutrons"), _("smoothed"));
  this_proj -> analysis[sqk] -> curves[2] -> name = g_strdup_printf ("Q(q) %s", _("Neutrons"));
  this_proj -> analysis[sqk] -> curves[3] -> name = g_strdup_printf ("Q(q) %s - %s", _("Neutrons"), _("smoothed"));
  this_proj -> analysis[sqk] -> curves[4] -> name = g_strdup_printf ("S(q) %s", _("X-rays"));
  this_proj -> analysis[sqk] -> curves[5] -> name = g_strdup_printf ("S(q) %s - %s", _("X-rays"), _("smoothed"));
  this_proj -> analysis[sqk] -> curves[6] -> name = g_strdup_printf ("Q(q) %s", _("X-rays"));
  this_proj -> analysis[sqk] -> curves[7] -> name = g_strdup_printf ("Q(q) %s - %s", _("X-rays"), _("smoothed"));
  k = 8;
  for ( i = 0 ; i < this_proj -> nspec ; i++ )
  {
    for ( j = 0 ; j < this_proj -> nspec ; j++ )
    {
      this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("AL(q)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("AL(q)[%s,%s] - %s", active_chem -> label[i], active_chem -> label[j], _("smoothed"));
      k=k+1;
    }
  }
  for ( i = 0 ; i < this_proj -> nspec ; i++ )
  {
    for ( j = 0 ; j < this_proj -> nspec ; j++ )
    {
      this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("FZ(q)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("FZ(q)[%s,%s] - %s", active_chem -> label[i], active_chem -> label[j], _("smoothed"));
      k=k+1;
    }
  }
  if ( this_proj -> nspec == 2 )
  {
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[NN]");
    k=k+1;
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[NN] - %s", _("smoothed"));
    k=k+1;
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[NC]");
    k=k+1;
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[NC] - %s", _("smoothed"));
    k=k+1;
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[CC]");
    k=k+1;
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[CC] - %s", _("smoothed"));
    k=k+1;
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[ZZ]");
    k=k+1;
    this_proj -> analysis[sqk] -> curves[k] -> name = g_strdup_printf ("BT(q)[ZZ] - %s", _("smoothed"));
  }
  add_curve_widgets (this_proj, sqk);
  this_proj -> analysis[sqk] -> init_ok = TRUE;
}

void update_sq_view (project * this_proj, int sqk)
{
  gchar * str;
  if (this_proj -> analysis[sqk] -> calc_buffer == NULL) this_proj -> analysis[sqk] -> calc_buffer = add_buffer (NULL, NULL, NULL);
  view_buffer (this_proj -> analysis[sqk] -> calc_buffer);
  if (sqk == SKD || sqk == SQD)
  {
    print_info (_("\n\nStructure factor(s)"), "heading", this_proj -> analysis[sqk] -> calc_buffer);
  }
  else
  {
    print_info (_("\n\nDynamic structure factor(s)"), "heading", this_proj -> analysis[sqk] -> calc_buffer);
  }
  if (sqk == SKD || sqk == SKT)
  {
    print_info (_(" - reciprocal space calculation\n\n"), "heading", this_proj -> analysis[sqk] -> calc_buffer);
  }
  else
  {
    print_info (" - FFT[g(r)]\n\n", "heading", this_proj -> analysis[sqk] -> calc_buffer);
  }
  print_info (_("Calculation details:\n\n"), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info (_("\tReciprocal space discretization:\n\n"), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info (_("\t - Number of δq steps: "), "bold", this_proj -> analysis[sqk] -> calc_buffer);
  str = g_strdup_printf ("%d", this_proj -> analysis[sqk] -> num_delta);
  print_info (str, "bold_blue", this_proj -> analysis[sqk] -> calc_buffer);
  g_free (str);
  print_info (_("\n\n\t between "), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("Q", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("min", "sub_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info (" ", NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info (_("and"), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info (" ", NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("Q", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("max", "sub_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info (_("\n\t where "), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("Q", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("min", "sub_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info (_(" is the minimum wave vector, and "), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("Q", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("max", "sub_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info (_(" is the maximum wave vector:\n\n"), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("\t\tQ", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("min", "sub_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info (" = ", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  str = g_strdup_printf ("%f", this_proj -> analysis[sqk] -> min);
  print_info (str, "bold_blue", this_proj -> analysis[sqk] -> calc_buffer);
  g_free (str);
  print_info (" Å", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("-1", "sup_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("\t", NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info (_("and"), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("\t", NULL, this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("Q", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("max", "sub_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info (" = ", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  str = g_strdup_printf ("%f", this_proj -> analysis[sqk] -> max);
  print_info (str, "bold_blue", this_proj -> analysis[sqk] -> calc_buffer);
  g_free (str);
  print_info (" Å", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("-1", "sup_bold", this_proj -> analysis[sqk] -> calc_buffer);
 
  print_info ("\n\n\t - δq = ", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  str = g_strdup_printf ("%f", this_proj -> analysis[sqk] -> delta);
  print_info (str, "bold_blue", this_proj -> analysis[sqk] -> calc_buffer);
  g_free (str);
  print_info (" Å", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("-1", "sup_bold", this_proj -> analysis[sqk] -> calc_buffer);
  print_info ("\n", "bold", this_proj -> analysis[sqk] -> calc_buffer);
  if (sqk != SKT)
  {
    print_info (calculation_time(TRUE, this_proj -> analysis[sqk] -> calc_time), NULL, this_proj -> analysis[sqk] -> calc_buffer);
  }
}

G_MODULE_EXPORT void on_calc_sq_released (GtkWidget * widg, gpointer data)
{
  int i;
  if (! active_project -> analysis[SQD] -> init_ok) init_sq (active_project, SQD);
  clean_curves_data (SQD, 0, active_project -> analysis[SQD] -> numc);
  active_project -> analysis[SQD] -> delta = (active_project -> analysis[SQD] -> max - active_project -> analysis[SQD] -> min) / active_project -> analysis[SQD] -> num_delta;
  prepostcalc (widg, FALSE, SQD, 0, opac);
  i = s_of_q_ (& active_project -> analysis[SQD] -> max,
               & active_project -> analysis[SQD] -> min,
               & active_project -> analysis[SQD] -> num_delta);
  prepostcalc (widg, TRUE, SQD, i, 1.0);
  if (! i)
  {
    show_error (_("The S(q) calculation has failed"), 0, widg);
  }
  else
  {
    update_sq_view (active_project, SQD);
    show_the_widgets (curvetoolbox);
  }
  fill_tool_model ();
  for (i=1; i<3; i++) update_after_calc (i);
}

void save_xsk_ (int * interv, double datacurve[* interv])
{
  if (* interv != 0)
  {
    xsk = duplicate_double (* interv, datacurve);
  }
}

G_MODULE_EXPORT void on_calc_sk_released (GtkWidget * widg, gpointer data)
{
  int i, j;
 
  if (! active_project -> analysis[SKD] -> init_ok) init_sq (active_project, SKD);
  clean_curves_data (SKD, 0, active_project -> analysis[SKD] -> numc);
  active_project -> analysis[SKD] -> delta = (active_project -> analysis[SKD] -> max - active_project -> analysis[SKD] -> min) / active_project -> analysis[SKD] -> num_delta;
  prepostcalc (widg, FALSE, SKD, 0, opac);
  i = cqvf_ (& active_project -> analysis[SKD] -> max,
             & active_project -> analysis[SKD] -> min,
             & active_project -> analysis[SKD] -> num_delta,
             & active_project -> sk_advanced[0][0],
             & active_project -> sk_advanced[0][1]);
  if (i == 1)
  {
    for (i=0; i<active_project -> analysis[SKD] -> numc; i++)
    {
      active_project -> analysis[SKD] -> curves[i] -> ndata = 0;
    }
    j = s_of_k_ (& active_project -> analysis[SKD] -> num_delta, & active_project -> xcor);
    g_free (xsk);
    xsk = NULL;
    prepostcalc (widg, TRUE, SKD, j, 1.0);
    active_project -> analysis[GDK] -> avail_ok = j;
 
    if (! j)
    {
      remove_action ("analyze.3");
      show_error (_("The S(q) calculation has failed"), 0, widg);
    }
    else
    {
      add_analysis_action (GDK);
      update_sq_view (active_project, SKD);
      show_the_widgets (curvetoolbox);
    }
  }
  else
  {
    prepostcalc (widg, TRUE, SKD, i, 1.0);
    show_error (_("Problem during the selection of the k-points\nused to sample the reciprocal lattice"), 0, widg);
  }
  fill_tool_model ();
  for (i=1; i<3; i++) update_after_calc (i);
}