cp2k_files.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: 'cp2k_files.c'
*
* Contains:
*
 
 - The functions to handle CP2K basis sets and pseudopotentials
 
*
* List of functions:
 
  int cp2k_is_basis_in_database (int sp);
  int cp2k_is_pseudo_in_database (int sp);
  int prepare_cp2k_basis_pseudo_list (int sp, int * sp_id, int n_basis_pseudo, char * bp_elem[n_basis_pseudo]);
 
  gchar * get_nth_elem (int sp, int id, int obj);
  gchar * get_nth_key (int sp, int id, int obj);
 
  G_MODULE_EXPORT void changed_basis_pseudo_box (GtkComboBox * box, gpointer data);
 
  GtkWidget * prepare_basis_combo (int sp, int obj);
 
*/
 
#include "global.h"
#include "callbacks.h"
#include "interface.h"
#include "project.h"
#include "glwindow.h"
#include "glview.h"
#include "calc.h"
#include "cp2k.h"
 
extern GtkWidget * cp2k_spec_combo;
 
gchar * get_nth_elem (int sp, int id, int obj)
{
  int i, j;
  j = -1;
  if (obj)
  {
    for (i=0; i<N_POTS; i++)
    {
      if (g_strcmp0 (pot_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", cp2k_pot[i]);
        }
      }
    }
  }
  else
  {
    for (i=0; i<N_MOLOPT; i++)
    {
      if (g_strcmp0 (molopt_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", cp2k_molopt[i]);
        }
      }
    }
    for (i=0; i<N_GTH; i++)
    {
      if (g_strcmp0 (gth_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", cp2k_gth[i]);
        }
      }
    }
    for (i=0; i<N_BASIS; i++)
    {
      if (g_strcmp0 (basis_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", cp2k_basis[i]);
        }
      }
    }
  }
  return NULL;
}
 
gchar * get_nth_key (int sp, int id, int obj)
{
  int i, j;
  j = -1;
  if (obj)
  {
    for (i=0; i<N_POTS; i++)
    {
      if (g_strcmp0 (pot_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", pot_keys[i]);
        }
      }
    }
  }
  else
  {
    for (i=0; i<N_MOLOPT; i++)
    {
      if (g_strcmp0 (molopt_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", molopt_keys[i]);
        }
      }
    }
    for (i=0; i<N_GTH; i++)
    {
      if (g_strcmp0 (gth_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", gth_keys[i]);
        }
      }
    }
    for (i=0; i<N_BASIS; i++)
    {
      if (g_strcmp0 (basis_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
      {
        j++;
        if (j == id)
        {
          return g_strdup_printf ("%s", basis_keys[i]);
        }
      }
    }
  }
  return NULL;
}
 
int cp2k_is_basis_in_database (int sp)
{
  int i;
  for (i=0; i<N_MOLOPT; i++)
  {
    if (g_strcmp0 (molopt_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0) return 0;
  }
  for (i=0; i<N_GTH; i++)
  {
    if (g_strcmp0 (gth_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0) return 0;
  }
  for (i=0; i<N_BASIS; i++)
  {
    if (g_strcmp0 (basis_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0) return 0;
  }
  return -1;
}
 
int cp2k_is_pseudo_in_database (int sp)
{
  int i;
  for (i=0; i<N_POTS; i++)
  {
    if (g_strcmp0 (pot_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0) return 0;
  }
  return -1;
}
 
int prepare_cp2k_basis_pseudo_list (int sp, int * sp_id, int n_basis_pseudo, char * bp_elem[n_basis_pseudo])
{
  int i, j;
  j = 0;
  for (i=0; i<n_basis_pseudo; i++)
  {
    if (g_strcmp0 (bp_elem[i], exact_name(qm_proj -> chemistry -> label[sp])) == 0)
    {
      j ++;
      sp_id[j-1] = i;
    }
  }
  return j;
}
 
G_MODULE_EXPORT void changed_basis_pseudo_box (GtkComboBox * box, gpointer data)
{
  int i, j, k;
  i = gtk_combo_box_get_active (GTK_COMBO_BOX(cp2k_spec_combo));
  j = GPOINTER_TO_INT(data);
  k = gtk_combo_box_get_active (box);
  if (k > -1)
  {
    tmp_cp2k -> spec_data[i][j] = k;
    if (tmp_cp2k -> spec_files[i][j] != NULL)
    {
      g_free (tmp_cp2k -> spec_files[i][j]);
      tmp_cp2k -> spec_files[i][j] = NULL;
    }
  }
}
 
GtkWidget * prepare_basis_combo (int sp, int obj)
{
  int i, j;
  GtkWidget * widg = create_combo ();
  int * sp_id = g_malloc0 (100*sizeof*sp_id);
  if (obj)
  {
    i = prepare_cp2k_basis_pseudo_list (sp, sp_id, N_POTS, pot_elem);
    if (i > 0)
    {
      for (j=0; j<i; j++)
      {
        combo_text_append (widg, pot_keys[sp_id[j]]);
      }
    }
  }
  else
  {
    i = prepare_cp2k_basis_pseudo_list (sp, sp_id, N_MOLOPT, molopt_elem);
    if (i > 0)
    {
      for (j=0; j<i; j++)
      {
        combo_text_append (widg, molopt_keys[sp_id[j]]);
      }
    }
    i = prepare_cp2k_basis_pseudo_list (sp, sp_id, N_GTH, gth_elem);
    if (i > 0)
    {
      for (j=0; j<i; j++)
      {
        combo_text_append (widg, gth_keys[sp_id[j]]);
      }
    }
    i = prepare_cp2k_basis_pseudo_list (sp, sp_id, N_BASIS, basis_elem);
    if (i > 0)
    {
      for (j=0; j<i; j++)
      {
        combo_text_append (widg, basis_keys[sp_id[j]]);
      }
    }
  }
  if (tmp_cp2k -> spec_files[sp][obj] == NULL)
  {
    gtk_combo_box_set_active (GTK_COMBO_BOX(widg), tmp_cp2k -> spec_data[sp][obj]);
  }
  else
  {
    widget_set_sensitive (widg, FALSE);
  }
  g_signal_connect (G_OBJECT (widg), "changed", G_CALLBACK(changed_basis_pseudo_box), GINT_TO_POINTER(obj));
  return widg;
}