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

miniMD is a simple, parallel molecular dynamics (MD) code. miniMD is

an MD microapplication in the Mantevo project at Sandia National

Laboratories ( http://www.mantevo.org ). The primary

authors of miniMD are Steve Plimpton (sjplimp@sandia.gov), Paul Crozier

(pscrozi@sandia.gov) and Christian Trott (crtrott@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) or

Christian Trott (crtrott@sandia.gov).

Please read the accompanying README and LICENSE files.

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

#ifndef FORCE_H

#define FORCE_H

#include "atom.h"

#include "comm.h"

#include "neighbor.h"

#include "threadData.h"

#include "types.h"

class Force

{

public:

Force(int ntypes_);

~Force();

void setup();

void compute(Atom &, Neighbor &, Comm &, int);

MMD_float cutforce;

MMD_float *cutforcesq;

MMD_float eng_vdwl;

MMD_float mass;

MMD_int evflag;

MMD_float virial;

int ntypes;

int use_sse;

int use_oldcompute;

ThreadData *threads;

MMD_int reneigh;

Timer * timer;

MMD_float *epsilon, *sigma6, *sigma;

ForceStyle style;

protected:

template <int EVFLAG>

void compute_original(Atom &, Neighbor &, int);

template <int EVFLAG, int GHOST_NEWTON>

void compute_halfneigh(Atom &, Neighbor &, int);

template <int EVFLAG, int GHOST_NEWTON>

void compute_halfneigh_threaded(Atom &, Neighbor &, int);

template <int EVFLAG>

void compute_fullneigh(Atom &, Neighbor &, int);

MMD_int me;

};

#endif