sqcall.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: 'sqcall.c'
*
* Contains:
*
 
 - The callbacks for the s(q) / s(k) calculation dialog
 
*
* List of functions:
 
  void initsq (int r);
  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 initsq (int r)
{
  int i, j, k;
 
  active_project -> curves[r][0] -> name = g_strdup_printf ("S(q) Neutrons");
  active_project -> curves[r][1] -> name = g_strdup_printf ("S(q) Neutrons - smoothed");
  active_project -> curves[r][2] -> name = g_strdup_printf ("Q(q) Neutrons");
  active_project -> curves[r][3] -> name = g_strdup_printf ("Q(q) Neutrons - smoothed");
  active_project -> curves[r][4] -> name = g_strdup_printf ("S(q) X-rays");
  active_project -> curves[r][5] -> name = g_strdup_printf ("S(q) X-rays - smoothed");
  active_project -> curves[r][6] -> name = g_strdup_printf ("Q(q) X-rays");
  active_project -> curves[r][7] -> name = g_strdup_printf ("Q(q) X-rays - smoothed");
  k = 8;
  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 ("AL(q)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      active_project -> curves[r][k] -> name = g_strdup_printf ("AL(q)[%s,%s] - smoothed", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
    }
  }
  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 ("FZ(q)[%s,%s]", active_chem -> label[i], active_chem -> label[j]);
      k=k+1;
      active_project -> curves[r][k] -> name = g_strdup_printf ("FZ(q)[%s,%s] - smoothed", 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(q)[NN]");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf ("BT(q)[NN] - smoothed");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf ("BT(q)[NC]");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf ("BT(q)[NC] - smoothed");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf ("BT(q)[CC]");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf ("BT(q)[CC] - smoothed");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf ("BT(q)[ZZ]");
    k=k+1;
    active_project -> curves[r][k] -> name = g_strdup_printf ("BT(q)[ZZ] - smoothed");
  }
  addcurwidgets (activep, r, 0);
  active_project -> initok[r] = TRUE;
}
 
void update_sq_view (project * this_proj, int sqk)
{
  gchar * str;
  if (this_proj -> text_buffer[sqk+OT] == NULL) this_proj -> text_buffer[sqk+OT] = add_buffer (NULL, NULL, NULL);
  view_buffer (this_proj -> text_buffer[sqk+OT]);
  print_info ("\n\nStructure factor(s)", "heading", this_proj -> text_buffer[sqk+OT]);
  if (sqk == SK)
  {
    print_info (" - reciprocal space calculation\n\n", "heading", this_proj -> text_buffer[sqk+OT]);
  }
  else
  {
    print_info (" - FFT[g(r)]\n\n", "heading", this_proj -> text_buffer[sqk+OT]);
  }
  print_info ("Calculation details:\n\n", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("\tReciprocal space discretization:\n\n", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("\t - Number of δq steps: ", "bold", this_proj -> text_buffer[sqk+OT]);
  str = g_strdup_printf ("%d", this_proj -> num_delta[sqk]);
  print_info (str, "bold_blue", this_proj -> text_buffer[sqk+OT]);
  g_free (str);
  print_info ("\n\n\t between ", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("Q", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("min", "sub_bold", this_proj -> text_buffer[sqk+OT]);
  print_info (" and ", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("Q", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("max", "sub_bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("\n\t where ", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("Q", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("min", "sub_bold", this_proj -> text_buffer[sqk+OT]);
  print_info (" is the minimum wave vector, and ", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("Q", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("max", "sub_bold", this_proj -> text_buffer[sqk+OT]);
  print_info (" is the maximum wave vector:\n\n", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("\t\tQ", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("min", "sub_bold", this_proj -> text_buffer[sqk+OT]);
  print_info (" = ", "bold", this_proj -> text_buffer[sqk+OT]);
  str = g_strdup_printf ("%f", this_proj -> min[sqk]);
  print_info (str, "bold_blue", this_proj -> text_buffer[sqk+OT]);
  g_free (str);
  print_info (" Å", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("-1", "sup_bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("\tand\t", NULL, this_proj -> text_buffer[sqk+OT]);
  print_info ("Q", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("max", "sub_bold", this_proj -> text_buffer[sqk+OT]);
  print_info (" = ", "bold", this_proj -> text_buffer[sqk+OT]);
  str = g_strdup_printf ("%f", this_proj -> max[sqk]);
  print_info (str, "bold_blue", this_proj -> text_buffer[sqk+OT]);
  g_free (str);
  print_info (" Å", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("-1", "sup_bold", this_proj -> text_buffer[sqk+OT]);
 
  print_info ("\n\n\t - δq = ", "bold", this_proj -> text_buffer[sqk+OT]);
  str = g_strdup_printf ("%f", this_proj -> delta[sqk]);
  print_info (str, "bold_blue", this_proj -> text_buffer[sqk+OT]);
  g_free (str);
  print_info (" Å", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("-1", "sup_bold", this_proj -> text_buffer[sqk+OT]);
  print_info ("\n", "bold", this_proj -> text_buffer[sqk+OT]);
  print_info (calculation_time(TRUE, this_proj -> calc_time[sqk]), NULL, this_proj -> text_buffer[sqk+OT]);
}
 
G_MODULE_EXPORT void on_calc_sq_released (GtkWidget * widg, gpointer data)
{
  int i;
 
  if (! active_project -> initok[SQ]) initsq (SQ);
  clean_curves_data (SQ, 0, active_project -> numc[SQ]);
  active_project -> delta[SQ] = (active_project -> max[SQ] - active_project -> min[SQ]) / active_project -> num_delta[SQ];
  prepostcalc (widg, FALSE, SQ, 0, opac);
  clock_gettime (CLOCK_MONOTONIC, & start_time);
  i = s_of_q_ (& active_project -> max[SQ],
               & active_project -> min[SQ],
               & active_project -> num_delta[SQ]);
  clock_gettime (CLOCK_MONOTONIC, & stop_time);
  active_project -> calc_time[SQ] = get_calc_time (start_time, stop_time);
  prepostcalc (widg, TRUE, SQ, i, 1.0);
  if (! i)
  {
    show_error ("The S(q) calculation has failed", 0, widg);
  }
  else
  {
    update_sq_view (active_project, SQ);
    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 -> initok[SK]) initsq (SK);
  clean_curves_data (SK, 0, active_project -> numc[SK]);
  active_project -> delta[SK] = (active_project -> max[SK] - active_project -> min[SK]) / active_project -> num_delta[SK];
  prepostcalc (widg, FALSE, SK, 0, opac);
  i = cqvf_ (& active_project -> max[SK],
             & active_project -> min[SK],
             & active_project -> num_delta[SK],
             & active_project -> sk_advanced[0],
             & active_project -> sk_advanced[1]);
  prepostcalc (widg, TRUE, SK, i, 1.0);
  if (i == 1)
  {
    prepostcalc (widg, FALSE, SK, 0, opac);
    for (i=0; i<active_project -> numc[SK]; i++)
    {
      active_project -> curves[SK][i] -> ndata = 0;
    }
    clock_gettime (CLOCK_MONOTONIC, & start_time);
    j = s_of_k_ (& active_project -> num_delta[SK], & active_project -> xcor);
    clock_gettime (CLOCK_MONOTONIC, & stop_time);
    active_project -> calc_time[SK] = get_calc_time (start_time, stop_time);
    g_free (xsk);
    xsk = NULL;
    active_project -> runok[GK] = j;
    prepostcalc (widg, TRUE, SK, j, 1.0);
    if (! j)
    {
      remove_action (analyze_acts[GK].action_name);
      show_error ("The S(q) calculation has failed", 0, widg);
    }
    else
    {
      add_action (analyze_actions[GK]);
      update_sq_view (active_project, SK);
      show_the_widgets (curvetoolbox);
    }
  }
  else
  {
    show_error ("Problem during the selection of the k-points\nused to sample the recipocal lattice", 0, widg);
  }
  fill_tool_model ();
  for (i=1; i<3; i++) update_after_calc (i);
}