reaxc_forces.h
ef9e70054573lammm-master-deprecated

reaxc_forces.h
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			/*----------------------------------------------------------------------
			PuReMD - Purdue ReaxFF Molecular Dynamics Program

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

			Please cite the related publication:
			H. M. Aktulga, J. C. Fogarty, S. A. Pandit, A. Y. Grama,
			"Parallel Reactive Molecular Dynamics: Numerical Methods and
			Algorithmic Techniques", Parallel Computing, in press.

			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 "reaxc_types.h"
			#include "reaxc_defs.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, MPI_Comm );
			#endif