restart.h

/*----------------------------------------------------------------------
  PuReMD - Purdue ReaxFF Molecular Dynamics Program

  Copyright (2010) Purdue University
  Hasan Metin Aktulga, haktulga@cs.purdue.edu
  Joseph Fogarty, jcfogart@mail.usf.edu
  Sagar Pandit, pandit@usf.edu
  Ananth Y Grama, ayg@cs.purdue.edu

  This program is free software; you can redistribute it and/or
  modify it under the terms of the GNU General Public License as
  published by the Free Software Foundation; either version 2 of
  the License, or (at your option) any later version.

  This program 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:
  <http://www.gnu.org/licenses/>.
  ----------------------------------------------------------------------*/

#ifndef __RESTART_H_
#define __RESTART_H_

#include "reax_types.h"


#define RESTART_HEADER "%8d%12d%8.3f%8.3f%8.3f%8.3f%8.3f\n%15.5f%15.5f%15.5f\n%15.5f%15.5f%15.5f\n%15.5f%15.5f%15.5f\n"
#define RESTART_HEADER_LINE_LEN 200
/* step, system->bigN, data->therm.T, data->therm.xi,
   data->therm.v_xi data->therm.v_xi_old data->therm.G_xi
   system->big_box.box[0][0], [0][1], [0][2]
   system->big_box.box[1][0], [1][1], [1][2]
   system->big_box.box[2][0], [2][1], [2][2] */

#define RESTART_LINE "%6d%4d%8s%15.5f%15.5f%15.5f%15.5f%15.5f%15.5f\n"
#define RESTART_LINE_LEN 109
/* id type name x y z vx vy vz */

#define READ_RESTART_HEADER " %d %d %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf %lf"
#define READ_RESTART_LINE " %d %d %s %lf %lf %lf %lf %lf %lf"


#ifdef __cplusplus
extern "C"  {
#endif

void Write_Binary_Restart_File( reax_system*, control_params*,
        simulation_data*, output_controls*, mpi_datatypes* );

void Write_Restart_File( reax_system*, control_params*,
        simulation_data*, output_controls*, mpi_datatypes* );

void Read_Binary_Restart_File( char*, reax_system*, control_params*,
        simulation_data*, storage*, mpi_datatypes* );

void Read_Restart_File( char*, reax_system*, control_params*,
        simulation_data*, storage*, mpi_datatypes* );

#ifdef __cplusplus
}
#endif


#endif