reaxc_valence_angles.h
1ba04dabf6c9lammm-master-deprecated

reaxc_valence_angles.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 __VALENCE_ANGLES_H_
			#define __VALENCE_ANGLES_H_

			#include "reaxc_types.h"

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

			void Calculate_Theta( rvec, real, rvec, real, real, real );

			void Calculate_dCos_Theta( rvec, real, rvec, real, rvec, rvec, rvec* );

			#endif