fix_wall_ees.h
d1bbe9546c02lammm-devel

fix_wall_ees.h
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			/* -- c++ -- ----------------------------------------------------------
			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.
			------------------------------------------------------------------------- */

			#ifdef FIX_CLASS

			FixStyle(wall/ees,FixWallEES)

			#else

			#ifndef LMP_FIX_WALL_EES_H
			#define LMP_FIX_WALL_EES_H

			#include "fix_wall.h"

			namespace LAMMPS_NS {

			class FixWallEES : public FixWall {
			public:
			FixWallEES(class LAMMPS , int, char *);
			void precompute(int);
			void init();
			void wall_particle(int, int, double);

			private:
			double coeff1[6],coeff2[6],coeff3[6],coeff4[6],coeff5[6],coeff6[6];
			class AtomVecEllipsoid *avec;
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Particle on or inside fix wall surface

			Particles must be "exterior" to the wall in order for energy/force to
			be calculated.

			*/