pair_lj_gromacs.h
26056529dc01lammm-devel

pair_lj_gromacs.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.
			------------------------------------------------------------------------- */

			#ifndef PAIR_LJ_GROMACS_H
			#define PAIR_LJ_GROMACS_H

			#include "pair.h"

			namespace LAMMPS_NS {

			class PairLJGromacs : public Pair {
			public:
			PairLJGromacs(class LAMMPS *);
			virtual ~PairLJGromacs();
			virtual void compute(int, int);
			virtual void settings(int, char **);
			void coeff(int, char **);
			double init_one(int, int);
			void write_restart(FILE *);
			void read_restart(FILE *);
			virtual void write_restart_settings(FILE *);
			virtual void read_restart_settings(FILE *);
			virtual double single(int, int, int, int, double, double, double, double &);

			protected:
			double cut_inner_global,cut_global;
			double cut,cut_inner,**cut_inner_sq;
			double epsilon,sigma;
			double lj1,lj2,lj3,lj4;
			double ljsw1,ljsw2,ljsw3,ljsw4,**ljsw5;

			void allocate();
			};

			}

			#endif