cg_cmm_parms.h
3d36d38a5183lammm-master

cg_cmm_parms.h
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			/* ----------------------------------------------------------------------
			LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
			http://lammps.sandia.gov, Sandia National Laboratories
			Steve Plimpton, sjplimp@sandia.gov

			Copyright (2003) Sandia Corporation. Under the terms of Contract
			DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
			certain rights in this software. This software is distributed under
			the GNU General Public License.

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			/* ----------------------------------------------------------------------
			Common parameters for the CMM coarse grained MD potentials.
			Contributing author: Axel Kohlmeyer (Temple U) <akohlmey@gmail.com>
			------------------------------------------------------------------------- */

			#ifndef LMP_CG_CMM_PARMS_H
			#define LMP_CG_CMM_PARMS_H

			namespace LAMMPS_NS {

			class CGCMMParms {
			public:

			// CG type flags. list of supported LJ exponent combinations
			enum {CG_NOT_SET=0, CG_LJ9_6, CG_LJ12_4, CG_LJ12_6, NUM_CG_TYPES,
			CG_COUL_NONE, CG_COUL_CUT, CG_COUL_DEBYE, CG_COUL_LONG};

			int find_cg_type(const char *);

			protected:
			// coarse grain flags
			static const char * const cg_type_list[NUM_CG_TYPES];
			static const double cg_prefact[NUM_CG_TYPES];
			static const double cg_pow1[NUM_CG_TYPES] ;
			static const double cg_pow2[NUM_CG_TYPES] ;

			};

			}
			#endif