forces.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 __FORCES_H_
#define __FORCES_H_

#include "reax_types.h"

extern interaction_function Interaction_Functions[NUM_INTRS];

void Init_Force_Functions( control_params* );
void Compute_Forces( reax_system*, control_params*, simulation_data*,
                     storage*, reax_list**, output_controls*, mpi_datatypes* );
void Estimate_Storages( reax_system*, control_params*, reax_list**,
                        int*, int*, int*, int* );

void Cuda_Compute_Forces( reax_system*, control_params*, simulation_data*,
                          storage*, reax_list**, output_controls*, mpi_datatypes* );

int validate_device (reax_system *, simulation_data *, storage *, reax_list **);

#endif