thermo.h

/* ----------------------------------------------------------------------
   miniMD is a simple, parallel molecular dynamics (MD) code.   miniMD is
   an MD microapplication in the Mantevo project at Sandia National 
   Laboratories ( http://software.sandia.gov/mantevo/ ). The primary 
   authors of miniMD are Steve Plimpton and Paul Crozier 
   (pscrozi@sandia.gov).

   Copyright (2008) Sandia Corporation.  Under the terms of Contract
   DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
   certain rights in this software.  This library is free software; you 
   can redistribute it and/or modify it under the terms of the GNU Lesser 
   General Public License as published by the Free Software Foundation; 
   either version 3 of the License, or (at your option) any later 
   version.
  
   This library is distributed in the hope that it will be useful, but
   WITHOUT ANY WARRANTY; without even the implied warranty of
   MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the GNU 
   Lesser General Public License for more details.
    
   You should have received a copy of the GNU Lesser General Public 
   License along with this software; if not, write to the Free Software
   Foundation, Inc., 59 Temple Place, Suite 330, Boston, MA 02111-1307
   USA.  See also: http://www.gnu.org/licenses/lgpl.txt .

   For questions, contact Paul S. Crozier (pscrozi@sandia.gov). 

   Please read the accompanying README and LICENSE files.
---------------------------------------------------------------------- */

#ifndef THERMO_H
#define THERMO_H

#include "atom.h"
#include "neighbor.h"
#include "force.h"

class Thermo {
 public:
  int nstat;
  int mstat;
  int ntimes;
  int *steparr;
  double *tmparr;
  double *engarr;
  double *prsarr;

  Thermo();
  ~Thermo();
  void setup(double,int);
  double temperature(Atom &);
  double energy(Atom &, Neighbor &, Force &);
  double pressure(double, Atom &);
  void compute(int, Atom &, Neighbor &, Force &);

 private:
  double rho;
};

#endif