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.

	*/