init_p.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: 'init_p.c'
*
* Contains:
*
 
  - The functions to initialize an atomes project
 
*
* List of functions:
 
  void init_curves_and_calc (project * this_proj);
  void apply_analysis_default_parameters_to_project (project * this_proj, gboolean with_analysis);
  void apply_default_parameters_to_project (project * this_proj);
  void init_project (gboolean alloc_box);
 
*/
 
#include "global.h"
#include "bind.h"
#include "callbacks.h"
#include "interface.h"
#include "preferences.h"
#include "project.h"
#include "curve.h"
#include "glview.h"
#include "glwindow.h"
 
extern void init_camera (project * this_proj);
extern void setup_default_image (project * this_proj, image * img);
extern void clean_atom_style (project * this_proj);
extern void setup_default_species_parameters_for_image (project * this_proj, image * img);
extern void init_shaders (glwin * view);
extern G_MODULE_EXPORT void box_advanced (GtkWidget * widg, gpointer data);
extern G_MODULE_EXPORT void axis_advanced (GtkWidget * widg, gpointer data);
extern G_MODULE_EXPORT void representation_advanced (GtkWidget * widg, gpointer data);
extern G_MODULE_EXPORT void opengl_advanced (GtkWidget * widg, gpointer data);
extern void update_gradient_widgets (gradient_edition * gradient_win, background * back);
extern G_MODULE_EXPORT void gradient_advanced (GtkWidget * widg, gpointer data);

void init_curves_and_calc (project * this_proj)
{
  int i;
  if (this_proj -> analysis)
  {
    for (i=0; i<NCALCS; i++)
    {
      if (this_proj -> analysis[i])
      {
        this_proj -> analysis[i] -> avail_ok = FALSE;
        this_proj -> analysis[i] -> init_ok = FALSE;
        this_proj -> analysis[i] -> calc_ok = FALSE;
      }
    }
  }
}

void apply_analysis_default_parameters_to_project (project * this_proj)
{
  int i, j;
  for (i=0; i<6; i++)
  {
    if (this_proj -> analysis[i]) this_proj -> analysis[i] -> num_delta = default_num_delta[i];
  }
  if (this_proj -> analysis[RIN])
  {
    active_project -> analysis[RIN] -> delta = 1.0;
    active_project -> analysis[RIN] -> min = 1.0;
  }
  if (this_proj -> analysis[CHA])
  {
    active_project -> analysis[CHA] -> delta = 1.0;
    active_project -> analysis[CHA] -> min = 1.0;
  }
  if (this_proj -> analysis[SPH])
  {
    active_project -> analysis[SPH] -> delta = 2.0;
    this_proj -> analysis[SPH] -> num_delta = default_num_delta[6];
  }
  if (this_proj -> analysis[MSD]) this_proj -> analysis[MSD] -> num_delta = default_num_delta[7];
  if (this_proj -> analysis[MSD]) this_proj -> analysis[MSD] -> delta = default_delta_t[0];
 
  // Other analysis parameters
  for (i=0; i<5; i++)
  {
    this_proj -> rsparam[i][0] = default_rsparam[1];
    this_proj -> rsparam[i][1] = default_rsparam[2];
    for (j=2; j<5; j++) this_proj -> rsparam[i][j] = default_rsparam[j+2];
  }
  this_proj -> rsearch[0] = default_rsparam[0];
  this_proj -> rsearch[1] = default_rsparam[3];
  this_proj -> csparam[0] = default_csparam[0];
  for (i=1; i<4; i++) this_proj -> csparam[i]= default_csparam[i+2];
  this_proj -> csparam[5] = default_csparam[1];
  this_proj -> csearch = default_csparam[2];
  this_proj -> tunit = default_delta_t[1];
  this_proj -> skt_all_sets = default_skt_sets;
  this_proj -> skt_n_data_sets = default_skt_n_sets;
  this_proj -> sqw_n_data_sets = default_sqw_n_sets;
  this_proj -> sqw_freq = default_sqw_freq;
}

void apply_default_parameters_to_project (project * this_proj, gboolean with_analysis)
{
  int i, j, k, l;
  if (with_analysis)
  {
    // Calc parameters
    if (this_proj -> chemistry)
    {
      this_proj -> chemistry -> grtotcutoff = default_totcut;
      bond_cutoff * cut = default_bond_cutoff;
      gboolean cupdate = FALSE;
      while (cut)
      {
        i = cut -> Z[0];
        j = cut -> Z[1];
        for (k=0; k<this_proj -> nspec; k++)
        {
          if ((int)this_proj -> chemistry -> chem_prop[CHEM_Z][k] == i)
          {
            cupdate = TRUE;
            break;
          }
        }
        if (cupdate)
        {
          cupdate = FALSE;
          for (l=0; l<this_proj -> nspec; l++)
          {
            if ((int)this_proj -> chemistry -> chem_prop[CHEM_Z][l] == j)
            {
              cupdate = TRUE;
              break;
            }
          }
        }
        if (cupdate)
        {
          this_proj -> chemistry -> cutoffs[k][l] = this_proj -> chemistry -> cutoffs[l][k] = cut -> cutoff;
        }
        cut = cut -> next;
      }
      if (this_proj -> analysis)
      {
        apply_analysis_default_parameters_to_project (this_proj);
      }
    }
    // Other analysis parameters
 
    for (i=0; i<5; i++)
    {
      this_proj -> rsparam[i][0] = default_rsparam[1];
      this_proj -> rsparam[i][1] = default_rsparam[2];
      for (j=2; j<5; j++) this_proj -> rsparam[i][j] = default_rsparam[j+2];
    }
    this_proj -> rsearch[0] = default_rsparam[0];
    this_proj -> rsearch[1] = default_rsparam[3];
    this_proj -> csparam[0] = default_csparam[0];
    for (i=1; i<4; i++) this_proj -> csparam[i]= default_csparam[i+2];
    this_proj -> csparam[5] = default_csparam[1];
    this_proj -> csearch = default_csparam[2];
    this_proj -> tunit = default_delta_t[1];
    this_proj -> skt_all_sets = default_skt_sets;
    this_proj -> skt_n_data_sets = default_skt_n_sets;
    this_proj -> sqw_n_data_sets = default_sqw_n_sets;
    this_proj -> sqw_freq = default_sqw_freq;
  }
 
  if (this_proj -> modelgl)
  {
    image * img = this_proj -> modelgl -> anim -> last -> img;
    if (img)
    {
      preferences = FALSE;
      setup_default_image (this_proj, img);
      preferences = TRUE;
      i = -1;
      if (this_proj -> id != activep)
      {
        i = activep;
        active_project_changed (this_proj -> id);
      }
      init_camera (this_proj);
      if (i != -1) active_project_changed (i);
      setup_default_species_parameters_for_image (this_proj, img);
      clean_atom_style (this_proj);
      init_shaders (this_proj -> modelgl);
      update (this_proj -> modelgl);
      if (this_proj -> modelgl -> box_win)
      {
        if (this_proj -> modelgl -> box_win -> win) this_proj -> modelgl -> box_win -> win = destroy_this_widget (this_proj -> modelgl -> box_win -> win);
        g_free (this_proj -> modelgl -> box_win);
        this_proj -> modelgl -> box_win = NULL;
        box_advanced (NULL, this_proj -> modelgl);
      }
      if (this_proj -> modelgl -> axis_win)
      {
        if (this_proj -> modelgl -> axis_win -> win) this_proj -> modelgl -> axis_win -> win = destroy_this_widget (this_proj -> modelgl -> axis_win -> win);
        g_free (this_proj -> modelgl -> axis_win);
        this_proj -> modelgl -> axis_win = NULL;
        axis_advanced (NULL, this_proj -> modelgl);
      }
      if (this_proj -> modelgl -> rep_win)
      {
        if (this_proj -> modelgl -> rep_win -> win) this_proj -> modelgl -> rep_win -> win = destroy_this_widget (this_proj -> modelgl -> rep_win -> win);
        g_free (this_proj -> modelgl -> rep_win);
        this_proj -> modelgl -> rep_win = NULL;
        representation_advanced (NULL, this_proj -> modelgl);
      }
      if (this_proj -> modelgl -> opengl_win)
      {
        if (this_proj -> modelgl -> opengl_win -> win) this_proj -> modelgl -> opengl_win -> win = destroy_this_widget (this_proj -> modelgl -> opengl_win -> win);
        g_free (this_proj -> modelgl -> opengl_win);
        this_proj -> modelgl -> opengl_win = NULL;
        opengl_advanced (NULL, this_proj -> modelgl);
      }
      if (this_proj -> modelgl -> gradient_win) update_gradient_widgets (this_proj -> modelgl -> gradient_win, img -> back);
    }
  }
}

void init_project (gboolean alloc_box)
{
  project * new_proj = g_malloc0(sizeof*new_proj);
  nprojects ++;
  activep = nprojects - 1;
  new_proj -> id = activep;
  new_proj -> name = g_strdup_printf("%s%2d", _("Project N°"), activep);
  apply_default_parameters_to_project (new_proj, TRUE);
  new_proj -> tfile = -1;
  new_proj -> newproj = TRUE;
  new_proj -> steps = 1;
  new_proj -> tunit = (int)default_delta_t[1];
 
  // Other calculation related parameters : to be added to user preferences
  new_proj -> xcor = 1;
  new_proj -> sk_advanced[0][0] = new_proj -> sk_advanced[1][0] = 1.0;
  new_proj -> sk_advanced[0][1] = new_proj -> sk_advanced[1][1] = 15.0;
  // new_proj -> skt_corr_threshold = 10;
  // new_proj -> skt_n_data_sets = 5;
  // new_proj -> sqw_n_data_sets = 5;
 
  //
  new_proj -> coord = g_malloc0(sizeof*new_proj -> coord);
  if (alloc_box) new_proj -> cell.box = g_malloc0(sizeof*new_proj -> cell.box);
 
  remove_edition_actions ();
  if (nprojects == 1)
  {
    workzone.first = g_malloc0(sizeof*workzone.first);
    workzone.first = new_proj;
    workzone.last = g_malloc0(sizeof*workzone.last);
  }
  else
  {
    new_proj -> prev = workzone.last;
    workzone.last -> next = new_proj;
  }
  workzone.last = new_proj;
  active_project_changed (new_proj -> id);
  prep_calc_actions ();
  new_proj -> newproj = FALSE;
}