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81 lines (65 loc) · 2.54 KB
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/* ----------------------------------------------------------------------
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