/* ----------------------------------------------------------------------
   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.

------------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
	Energy flux (It's not a heat flux!)
	J^{beta} = sum_i e_i*(v_i)^{beta} + sum_{i>j} (x_i-x_j)^{beta}*sum_{alpha} (F^{alpha}_{ij}*(v_i+v_j)^{alpha})
	where i,j - atomic indexes, {alpha},{beta}={x,y,z}
------------------------------------------------------------------------- */

#ifndef COMPUTE_HF_H
#define COMPUTE_HF_H

#include "compute.h"

namespace LAMMPS_NS {

class ComputeHF : public Compute {
 public:
  ComputeHF(class LAMMPS *, int, char **);
  ~ComputeHF();
  void init();
  int pack_reverse_comm(int, int, double *);
  void unpack_reverse_comm(int, int *, double *);
  void init_list(int, class NeighList *);
  double memory_usage();
  double compute_scalar();
  void compute_vector();

 private:
  int nmax;
  double	*ene;
  int pairflag,bondflag,angleflag,dihedralflag,improperflag;
  double **cutsq;
  class Pair *pair;
  class NeighList *list;

  void heatflux();
};

}

#endif