spcall.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: 'spcall.c'
*
* Contains:
*
 
 - The callbacks for the spherical harmonics calculation dialog
 
*
* List of functions:
 
  void init_sph (project * this_proj, int opening);
  void update_spherical_view (project * this_proj);
 
  G_MODULE_EXPORT void on_calc_sph_released (GtkWidget * widg, gpointer data);
 
*/
 
#include "global.h"
#include "bind.h"
#include "interface.h"
#include "callbacks.h"
#include "project.h"
#include "curve.h"
 
extern void alloc_analysis_curves (int pid, atomes_analysis * this_analysis);
extern gboolean run_distance_matrix (GtkWidget * widg, int calc, int up_ngb);
extern int update_voisj_and_contj ();

void init_sph (project * this_proj, int opening)
{
  int i, j, k;
  gchar * env;
  if (! opening)
  {
    this_proj -> analysis[SPH] -> numc = this_proj -> nspec;
    for (i=0; i<this_proj -> nspec; i++)
    {
      this_proj -> analysis[SPH] -> numc += this_proj -> coord -> ntg[1][i];
    }
  }
  alloc_analysis_curves (this_proj -> id, this_proj -> analysis[SPH]);
  if (! opening)
  {
    j = 0;
    for (i = 0 ; i < this_proj -> nspec ; i++)
    {
      this_proj -> analysis[SPH] -> curves[i+j] -> name = g_strdup_printf("Q(l) [%s] (l=0 -> %d)",
                                                                          this_proj -> chemistry -> label[i],
                                                                          this_proj -> analysis[SPH] -> num_delta);
      j += this_proj -> coord -> ntg[1][i];
    }
    k = 1;
    for (i=0 ; i < this_proj -> nspec; i++)
    {
      for (j=0 ; j < this_proj -> coord -> ntg[1][i]; j++)
      {
        env = env_name (this_proj, j, i, 1, NULL);
        this_proj -> analysis[SPH] -> curves[j+k] -> name = g_strdup_printf("Q(l) %s (l=0 -> %d)",
                                                                            exact_name(env),
                                                                            this_proj -> analysis[SPH] -> num_delta);
        g_free (env);
      }
      k += this_proj -> coord -> ntg[1][i]+1;
    }
  }
  add_curve_widgets (this_proj, SPH);
  this_proj -> analysis[SPH] -> init_ok = (opening) ? FALSE : TRUE;
}

void update_spherical_view (project * this_proj)
{
  int i, j, k, l, m;
  gchar * str;
  gchar * tab;
  gchar * cid;
  if (this_proj -> analysis[SPH] -> calc_buffer == NULL) this_proj -> analysis[SPH] -> calc_buffer = add_buffer (NULL, NULL, NULL);
  view_buffer (this_proj -> analysis[SPH] -> calc_buffer);
 
  print_info (_("\n\nSpherical harmonics\n\n"), "heading", this_proj -> analysis[SPH] -> calc_buffer);
  m = 0;
  for (i=0; i<this_proj -> nspec; i++)
  {
    print_info (_("\nResults for the "), NULL, this_proj -> analysis[SPH] -> calc_buffer);
    print_info (exact_name(active_chem -> label[i]), textcolor(i), this_proj -> analysis[SPH] -> calc_buffer);
    print_info (_(" atoms: \n\n"), NULL, this_proj -> analysis[SPH] -> calc_buffer);
    // Here print average spec info
 
    print_info ("\tl\t", "bold_italic", this_proj -> analysis[SPH] -> calc_buffer);
    print_info ("Q(","bold", this_proj -> analysis[SPH] -> calc_buffer);
    print_info ("l", "bold_italic", this_proj -> analysis[SPH] -> calc_buffer);
    print_info (")","bold", this_proj -> analysis[SPH] -> calc_buffer);
    print_info (active_chem -> label[i], textcolor(i), this_proj -> analysis[SPH] -> calc_buffer);
    print_info (_("[All]"), "bold", this_proj -> analysis[SPH] -> calc_buffer);
    for (j=0 ; j < active_coord -> ntg[1][i]; j++)
    {
      print_info ("\tQ(","bold", this_proj -> analysis[SPH] -> calc_buffer);
      print_info ("l", "bold_italic", this_proj -> analysis[SPH] -> calc_buffer);
      print_info (")","bold", this_proj -> analysis[SPH] -> calc_buffer);
      env_name (this_proj, j, i, 1, this_proj -> analysis[SPH] -> calc_buffer);
    }
    print_info ("\n", NULL, this_proj -> analysis[SPH] -> calc_buffer);
    k = 1;
    tab = NULL;
    cid = NULL;
    for (j=0; j<this_proj -> analysis[SPH] -> num_delta/2+1 ; j++)
    {
      k ++;
      if (k - 2*(k/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 -> analysis[SPH] -> calc_buffer);
      if (j < 5)
      {
        print_info (" ",cid, this_proj -> analysis[SPH] -> calc_buffer);
      }
      str = g_strdup_printf("%d", 2*j);
      print_info (str, cid, this_proj -> analysis[SPH] -> calc_buffer);
      g_free (str);
      for (l=0; l<active_coord -> ntg[1][i]+1; l++)
      {
        str = g_strdup_printf("\t%f", this_proj -> analysis[SPH] -> curves[l+m] -> data[1][j]);
        print_info (str, tab, this_proj -> analysis[SPH] -> calc_buffer);
        g_free (str);
      }
      print_info ("\n", NULL, this_proj -> analysis[SPH] -> calc_buffer);
      if (tab != NULL)
      {
        g_free (tab);
      }
      if (cid != NULL)
      {
        g_free (cid);
      }
    }
    m += active_coord -> ntg[1][i]+1;
  }
  print_info (calculation_time(TRUE, this_proj -> analysis[SPH] -> calc_time), NULL, this_proj -> analysis[SPH] -> calc_buffer);
}

G_MODULE_EXPORT void on_calc_sph_released (GtkWidget * widg, gpointer data)
{
  int i, j, k, l, m;
  int err_update = 1;
  if (! active_project -> analysis[SPH] -> init_ok) init_sph (active_project, 0);
  if (! active_project -> dmtx)
  {
    active_project -> dmtx = run_distance_matrix (widg, 0, 0);
  }
  else
  {
    err_update = update_voisj_and_contj ();
  }
  if (! err_update)
  {
    show_error (_("Impossible to update FORTRAN data"), 0, (widg) ? widg : MainWindow);
  }
  else if (! active_project -> dmtx)
  {
    show_error (_("The nearest neighbors table calculation has failed"), 0, widg);
  }
  else
  {
    clean_curves_data (SPH, 0, active_project -> analysis[SPH] -> numc);
    prepostcalc (widg, FALSE, SPH, 0, opac);
    k = 0;
    l = active_project -> nspec;
    m = active_project -> analysis[SPH] -> num_delta;
    for (i=0; i<active_project -> nspec; i++)
    {
      for (j=0; j< active_coord -> ntg[1][i]; j++)
      {
        if (j==0) k ++;
        l += sphericals_ (& m, & i, & j, & k, active_coord -> partial_geo[i][j]);
        k ++;
      }
    }
    if (l != active_project -> analysis[SPH] -> numc)
    {
      i = 0;
    }
    else
    {
      i = 1;
    }
    prepostcalc (widg, TRUE, SPH, i, 1.0);
    if (! i)
    {
      show_error (_("Unexpected error when analyzing the spherical harmonics"), 0, widg);
    }
    else
    {
      update_spherical_view (active_project);
      show_the_widgets (curvetoolbox);
    }
  }
  free_contj_voisj_ ();
  fill_tool_model ();
}