compute_pe_tally.h
546ccbe611a9lammm-devel

compute_pe_tally.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 COMPUTE_CLASS

			ComputeStyle(pe/tally,ComputePETally)

			#else

			#ifndef LMP_COMPUTE_PETALLY_H
			#define LMP_COMPUTE_PETALLY_H

			#include "compute.h"

			namespace LAMMPS_NS {

			class ComputePETally : public Compute {

			public:
			ComputePETally(class LAMMPS , int, char *);
			virtual ~ComputePETally();

			void init();

			double compute_scalar();
			void compute_peratom();

			int pack_reverse_comm(int, int, double *);
			void unpack_reverse_comm(int, int , double );
			double memory_usage();

			void pair_tally_callback(int, int, int, int,
			double, double, double,
			double, double, double);

			private:
			bigint did_compute;
			int nmax,igroup2,groupbit2;
			double **eatom;
			double etotal[2];
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Illegal ... command

			Self-explanatory. Check the input script syntax and compare to the
			documentation for the command. You can use -echo screen as a
			command-line option when running LAMMPS to see the offending line.

			*/