fix_wall_lj126.h
284c1f2d04aclammm-master-deprecated

fix_wall_lj126.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 FIX_WALL_LJ126_H
			#define FIX_WALL_LJ126_H

			#include "fix.h"

			namespace LAMMPS_NS {

			class FixWallLJ126 : public Fix {
			public:
			FixWallLJ126(class LAMMPS , int, char *);
			int setmask();
			void init();
			void setup();
			void min_setup();
			void post_force(int);
			void post_force_respa(int, int, int);
			void min_post_force(int);
			double thermo(int);

			private:
			int dim,side,thermo_flag,eflag_enable;
			double coord,epsilon,sigma,cutoff;
			double coeff1,coeff2,coeff3,coeff4,offset;
			double etotal;
			int nlevels_respa;
			};

			#endif
			}