save_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: 'save_p.c'
*
* Contains:
*
 
 - The functions to start saving an atomes project file
 
*
* List of functions:
 
  int save_this_string (FILE * fp, gchar * string);
  int save_analysis (FILE * fp, project * this_proj, atomes_analysis * this_analysis, int wid);
  int save_project (FILE * fp, project * this_proj, int wid);
 
*/
 
#include "global.h"
#include "project.h"

int save_this_string (FILE * fp, gchar * string)
{
  int i;
  if (string)
  {
    i = strlen (string);
    if (i > 0)
    {
      i ++;
      if (fwrite (& i, sizeof(int), 1, fp) != 1) return ERROR_RW;
      if (fwrite (string, sizeof(char), i, fp) != i) return ERROR_RW;
    }
    else
    {
      i = 0;
      if (fwrite (& i, sizeof(int), 1, fp) != 1) return ERROR_RW;
    }
  }
  else
  {
    i = 0;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return ERROR_RW;
  }
  return OK;
}

int save_analysis (FILE * fp, project * this_proj, atomes_analysis * this_analysis, int wid)
{
  int i, j;
  if (fwrite (& this_analysis -> aid, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (save_this_string (fp, this_analysis -> name) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> avail_ok, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> init_ok, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> calc_ok, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> requires_md, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> num_delta, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> delta, sizeof(double), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> min, sizeof(double), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> max, sizeof(double), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> fact, sizeof(double), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (fwrite (& this_analysis -> graph_res, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
  if (this_analysis -> graph_res)
  {
    if (fwrite (& this_analysis -> numc, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
    if (fwrite (& this_analysis -> c_sets, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
    if (fwrite (this_analysis -> compat_id, sizeof(int), this_analysis -> c_sets, fp) != this_analysis -> c_sets) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
    i = (this_analysis -> x_title) ? 1 : 0;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
    if (this_analysis -> x_title)
    {
      if (save_this_string (fp, this_analysis -> x_title) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
    }
    if (this_analysis -> curves)
    {
      i = 0;
      for (j=0; j<this_analysis -> numc; j++)
      {
        if (this_analysis -> curves[j] -> ndata) i ++;
      }
      if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
      if (i)
      {
        for (j=0; j<this_analysis -> numc; j++)
        {
          if (this_analysis -> curves[j] -> ndata)
          {
            if (save_project_curve (fp, this_proj, wid, this_analysis -> aid, j) != OK)
            {
              update_error_trace (__FILE__, __func__, __LINE__-2);
              return ERROR_CURVE;
            }
          }
        }
      }
    }
    else
    {
      i = 0;
      if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_ANA);
    }
  }
  return OK;
}

int save_project (FILE * fp, project * this_proj, int wid)
{
  int i, j, k;
  gchar * ver;
 
  // First 2 lines for compatibility issues
  i = 2;
  j = 9;
  ver = g_strdup_printf ("%%\n%% project file v-%1d.%1d\n%%\n", i, j);
  if (save_this_string (fp, ver) != OK)
  {
    g_free (ver);
    return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  g_free (ver);
  if (save_this_string (fp, this_proj -> name) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> tfile, sizeof(this_proj -> tfile), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (this_proj -> tfile > -1)
  {
    if (save_this_string (fp, this_proj -> coordfile) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  if (this_proj -> bondfile != NULL)
  {
    if (save_this_string (fp, this_proj -> bondfile) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  else
  {
    i = -1;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  //Note: we now save the number of analysis available at this version of the project file
  i = NCALCS;
  if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> nspec, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> natomes, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> steps, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> cell.pbc, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> cell.frac, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> cell.ltype, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  i = (this_proj -> cell.npt) ? this_proj -> steps : 1;
  if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  for (j=0; j<i; j++)
  {
    for (k=0; k<3; k++)
    {
      if (fwrite (this_proj -> cell.box[j].vect[k], sizeof(double), 3, fp) != 3) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    }
    if (fwrite (this_proj -> cell.box[j].param[0], sizeof(double), 3, fp) != 3) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (fwrite (this_proj -> cell.box[j].param[1], sizeof(double), 3, fp) != 3) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  if (fwrite (& this_proj -> cell.crystal, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (this_proj -> cell.sp_group)
  {
    if (fwrite (& this_proj -> cell.sp_group -> id, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (save_this_string (fp, this_proj -> cell.sp_group -> bravais) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (save_this_string (fp, this_proj -> cell.sp_group -> hms) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (save_this_string (fp, this_proj -> cell.sp_group -> setting) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  else
  {
    i = 0;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
 
  if (fwrite (& this_proj -> run, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (& this_proj -> initgl, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (this_proj -> modelgl -> pixels, sizeof(int), 2, fp) != 2) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  // Analysis data for k-points sampling
  for (i=0; i<2; i++)
  {
    if (fwrite (this_proj -> sk_advanced[i], sizeof(double), 2, fp) != 2) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  // Next lines are calculation data related to rings and chains statistics
  if (fwrite (this_proj -> rsearch, sizeof(int), 2, fp) != 2) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  for (i=0; i<5; i++)
  {
    if (fwrite (this_proj -> rsparam[i], sizeof(int), 6, fp) != 6) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (fwrite (this_proj -> rsdata[i], sizeof(double), 5, fp) != 5) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  if (fwrite (& this_proj -> csearch, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (this_proj -> csparam, sizeof(int), 7, fp) != 7) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (fwrite (this_proj -> csdata, sizeof(double), 2, fp) != 2) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  // Time unit for dynamical calculations, delta t and steps are stored in MSD analysis
  if (fwrite (& this_proj -> tunit, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  if (this_proj -> steps)
  {
    if (fwrite (& this_proj -> skt_corr_threshold, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (fwrite (& this_proj -> skt_all_sets, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (! this_proj -> skt_all_sets)
    {
      i = (this_proj -> skt_step_id) ? this_proj -> skt_n_data_sets : 0;
      if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
      if (i)
      {
        if (fwrite (this_proj -> skt_step_id, sizeof(int), this_proj -> skt_n_data_sets, fp) != this_proj -> skt_n_data_sets) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
      }
    }
    i = (this_proj -> sqw_q_id) ? this_proj -> sqw_n_data_sets : 0;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (i)
    {
      if (fwrite (this_proj -> sqw_q_id, sizeof(double), this_proj -> sqw_n_data_sets, fp) != this_proj -> sqw_n_data_sets) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    }
    if (fwrite (& this_proj -> sqw_freq, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
  }
  if (this_proj -> natomes == 0 || this_proj -> nspec == 0)
  {
    // error
    return signal_error (__FILE__, __func__, __LINE__, ERROR_NO_WAY);
  }
  else
  {
    for (i=0; i<this_proj -> nspec; i++)
    {
      if (save_this_string (fp, this_proj -> chemistry -> label[i]) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
      if (save_this_string (fp, this_proj -> chemistry -> element[i]) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    }
    if (fwrite (this_proj -> chemistry -> nsps, sizeof(int), this_proj -> nspec, fp) != this_proj -> nspec) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    if (fwrite (this_proj -> chemistry -> formula, sizeof(int), this_proj -> nspec, fp) != this_proj -> nspec) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    for (i=0; i<CHEM_PARAMS; i++)
    {
      if (fwrite (this_proj -> chemistry -> chem_prop[i], sizeof(double), this_proj -> nspec, fp) != this_proj -> nspec) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    }
    if (fwrite (& this_proj -> chemistry -> grtotcutoff, sizeof(double), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    for (i=0; i<this_proj -> nspec; i++)
    {
      if (fwrite (this_proj -> chemistry -> cutoffs[i], sizeof(double), this_proj -> nspec, fp) != this_proj -> nspec) return signal_error (__FILE__, __func__, __LINE__, ERROR_PROJECT);
    }
    for (i=0; i<this_proj -> steps; i++)
    {
      for (j=0; j<this_proj -> natomes; j++)
      {
        if (save_atom_a (fp, this_proj, i, j) != OK)
        {
          update_error_trace (__FILE__, __func__, __LINE__-2);
          return ERROR_ATOM_A;
        }
      }
    }
    if (this_proj -> run)
    {
      if (this_proj -> analysis)
      {
        for (i=0; i<NCALCS; i++)
        {
          if (this_proj -> analysis[i])
          {
            if (save_analysis (fp, this_proj, this_proj -> analysis[i], wid) != OK)
            {
              update_error_trace (__FILE__, __func__, __LINE__-2);
              return ERROR_ANA;
            }
          }
        }
      }
      if (this_proj -> initgl)
      {
        if (fwrite (& this_proj -> modelgl -> bonding, sizeof(gboolean), 1, fp) != 1) return ERROR_COORD;
        if (fwrite (this_proj -> modelgl -> adv_bonding, sizeof(gboolean), 2, fp) != 2) return ERROR_COORD;
        // for (i=0; i<10; i++) g_debug ("SAVING :: i= %d,  this_proj -> coord -> totcoord[%d]= %d", i, i, this_proj -> coord -> totcoord[i]);
        if (fwrite (this_proj -> coord -> totcoord, sizeof(int), 10, fp) != 10) return ERROR_COORD;
 
        // Save molecule
        if ((this_proj -> natomes > ATOM_LIMIT || this_proj -> steps > STEP_LIMIT) && this_proj -> modelgl -> adv_bonding[1])
        {
          if (save_mol (fp, this_proj) != OK)
          {
            update_error_trace (__FILE__, __func__, __LINE__-2);
            return ERROR_MOL;
          }
        }
        // saving bonding info
        if (save_bonding (fp, this_proj) != OK)
        {
          update_error_trace (__FILE__, __func__, __LINE__-2);
          return ERROR_COORD;
        }
        // saving glwin info
        if (save_opengl_image (fp, this_proj, this_proj -> modelgl -> anim -> last -> img, this_proj -> nspec) != OK)
        {
          update_error_trace (__FILE__, __func__, __LINE__-2);
          return ERROR_IMAGE;
        }
 
        if (save_dlp_field_data (fp, this_proj) != OK)
        {
          update_error_trace (__FILE__, __func__, __LINE__-2);
          return ERROR_FIELD;
        }
        if (save_lmp_field_data (fp, this_proj) != OK)
        {
          update_error_trace (__FILE__, __func__, __LINE__-2);
          return ERROR_FIELD;
        }
 
        for (i=0; i<2; i++)
        {
          if (save_cpmd_data (fp, i, this_proj) != OK)
          {
            update_error_trace (__FILE__, __func__, __LINE__-2);
            return ERROR_QM;
          }
        }
        for (i=0; i<2; i++)
        {
          if (save_cp2k_data (fp, i, this_proj) != OK)
          {
            update_error_trace (__FILE__, __func__, __LINE__-2);
            return ERROR_QM;
          }
        }
      }
    }
  }
#ifdef DEBUG
//  debugioproj (this_proj, "WRITE");
#endif
  return OK;
}