/* ----------------------------------------------------------------------
   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(tmd,FixTMD)

#else

#ifndef LMP_FIX_TMD_H
#define LMP_FIX_TMD_H

#include "stdio.h"
#include "fix.h"

namespace LAMMPS_NS {

class FixTMD : public Fix {
 public:
  FixTMD(class LAMMPS *, int, char **);
  ~FixTMD();
  int setmask();
  void init();
  void initial_integrate(int);
  void initial_integrate_respa(int, int, int);

  double memory_usage();
  void grow_arrays(int);
  void copy_arrays(int, int);
  int pack_exchange(int, double *);
  int unpack_exchange(int, double *);
  void reset_dt();

 private:
  int me;
  int nfileevery,compressed;
  bigint previous_stat;
  FILE *fp;
  double rho_start,rho_stop,rho_old,masstotal;
  double dtv,dtf;
  double *step_respa;
  double work_lambda,work_analytical;
  double **xf,**xold;

  void readfile(char *);
  void open(char *);
};

}

#endif
#endif
