save_qm.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_qm.c'
*
* Contains:
*
 
 - The functions to save ab-initio (CPMD/CP2K) calculation parameters in the atomes project file format
 
*
* List of functions:
 
  int save_thermo (FILE * fp, thermostat * thermo);
  int save_fixed_atoms (FILE * fp, int fixatoms, int * fixlist, int ** fixcoord);
  int save_cpmd_data (FILE * fp, int cid, project * this_proj);
  int save_cp2k_data (FILE * fp, int cid, project * this_proj);
 
*/
 
#include "global.h"
#include "project.h"

int save_thermo (FILE * fp, thermostat * thermo)
{
  if (fwrite (& thermo -> id, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (& thermo -> type, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (& thermo -> sys, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (& thermo -> show, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (thermo -> params, sizeof(double), 4, fp) != 4) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (& thermo -> natoms, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  return OK;
}

int save_fixed_atoms (FILE * fp, int fixatoms, int * fixlist, int ** fixcoord)
{
  int i;
  if (fwrite (& fixatoms, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fixatoms)
  {
    if (fixlist)
    {
      if (fwrite (fixlist, sizeof(int), fixatoms, fp) != fixatoms) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    }
    else
    {
      i = 0;
      if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    }
    if (fixcoord)
    {
      for (i=0; i<fixatoms; i++) if (fwrite (fixcoord[i], sizeof(int), 3, fp) != 3) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    }
    else
    {
      i = 0;
      if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    }
  }
  return OK;
}

int save_cpmd_data (FILE * fp, int cid, project * this_proj)
{
  int i;
  if (this_proj -> cpmd_input[cid] == NULL)
  {
    i = 0;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    return OK;
  }
  i = 1;
  if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (& this_proj -> cpmd_input[cid] -> calc_type, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (this_proj -> cpmd_input[cid] -> default_opts, sizeof(double), 17, fp) != 17) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (this_proj -> cpmd_input[cid] -> calc_opts, sizeof(double), 24, fp) != 24) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (& this_proj -> cpmd_input[cid] -> thermostats, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (this_proj -> cpmd_input[cid] -> thermostats)
  {
    thermostat * thermo = this_proj -> cpmd_input[cid] -> ions_thermostat;
    i = 0;
    while (thermo)
    {
      if (save_thermo (fp, thermo) != OK)
      {
        update_error_trace (__FILE__, __func__, __LINE__-2);
        return ERROR_QM;
      }
      i ++;
      thermo = thermo -> next;
    }
    i = (this_proj -> cpmd_input[cid] -> elec_thermostat) ? 1 : 0;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    if (this_proj -> cpmd_input[cid] -> elec_thermostat)
    {
      if (save_thermo (fp, this_proj -> cpmd_input[cid] -> elec_thermostat) != OK)
      {
        update_error_trace (__FILE__, __func__, __LINE__-2);
        return ERROR_QM;
      }
    }
  }
  if (save_fixed_atoms (fp, this_proj -> cpmd_input[cid] -> fixat, this_proj -> cpmd_input[cid] -> fixlist, this_proj -> cpmd_input[cid] -> fixcoord) != OK)
  {
    update_error_trace (__FILE__, __func__, __LINE__-2);
    return ERROR_QM;
  }
  if (fwrite (& this_proj -> cpmd_input[cid] -> dummies, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (this_proj -> cpmd_input[cid] -> dummies)
  {
    dummy_atom * dummy = this_proj -> cpmd_input[cid] -> dummy;
    while (dummy)
    {
      if (fwrite (& dummy -> id, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
      if (fwrite (& dummy -> type, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
      if (fwrite (& dummy -> show, sizeof(gboolean), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
      if (fwrite (dummy -> xyz, sizeof(double), 3, fp) != 3) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
      if (fwrite (dummy -> coord, sizeof(int), 4, fp) != 4) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
      if (fwrite (& dummy -> natoms, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
      if (dummy -> natoms)
      {
        if (fwrite (dummy -> list, sizeof(int), dummy -> natoms, fp) != dummy -> natoms) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
      }
      dummy = dummy -> next;
    }
  }
  for (i=0; i<this_proj -> nspec; i++)
  {
    if (fwrite (this_proj -> cpmd_input[cid] -> pp[i], sizeof(int), 2, fp) != 2) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  }
  return save_this_string (fp, this_proj -> cpmd_input[cid] -> info);
}

int save_cp2k_data (FILE * fp, int cid, project * this_proj)
{
  int i, j;
  if (this_proj -> cp2k_input[cid] == NULL)
  {
    i = 0;
    if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    return OK;
  }
  i = 1;
  if (fwrite (& i, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (& this_proj -> cp2k_input[cid] -> input_type, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (fwrite (this_proj -> cp2k_input[cid] -> opts, sizeof(double), 42, fp) != 42) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  for (i=0; i<3; i++)
  {
    if (fwrite (this_proj -> cp2k_input[cid] -> extra_opts[i], sizeof(double), 4, fp) != 4) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  }
  if (fwrite (& this_proj -> cp2k_input[cid] -> thermostats, sizeof(int), 1, fp) != 1) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  if (this_proj -> cp2k_input[cid] -> thermostats)
  {
    thermostat * thermo = this_proj -> cp2k_input[cid] -> ions_thermostat;
    while (thermo)
    {
      if (save_thermo (fp, thermo) != OK)
      {
        update_error_trace (__FILE__, __func__, __LINE__-2);
        return ERROR_QM;
      }
      thermo = thermo -> next;
    }
  }
  for (i=0; i<2; i++)
  {
    if (save_fixed_atoms (fp, this_proj -> cp2k_input[cid] -> fixat[i], this_proj -> cp2k_input[cid] -> fixlist[i], this_proj -> cp2k_input[cid] -> fixcoord[i]) != OK)
    {
      update_error_trace (__FILE__, __func__, __LINE__-2);
      return ERROR_QM;
    }
  }
  for (i=0; i<this_proj -> nspec; i++)
  {
    if (fwrite (this_proj -> cp2k_input[cid] -> spec_data[i], sizeof(int), 2, fp) != 2) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    for (j=0; j<2; j++)
    {
      if (save_this_string (fp, this_proj -> cp2k_input[cid] -> spec_files[i][j]) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
    }
  }
  for (i=0; i<5; i++)
  {
    if (save_this_string (fp, this_proj -> cp2k_input[cid] -> files[i]) != OK) return signal_error (__FILE__, __func__, __LINE__, ERROR_QM);
  }
  return save_this_string (fp, this_proj -> cp2k_input[cid] -> info);
}