/* -*- 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_setup_callback(int, int);
  void pair_tally_callback(int, int, int, int,
                           double, double, double,
                           double, double, double);

 private:
  bigint did_setup;
  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.

*/
