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lammps/src/USER-OMP/pair_lj_long_tip4p_long_omp.h
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pair_lj_long_tip4p_long_omp.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Axel Kohlmeyer (Temple U)
------------------------------------------------------------------------- */
#ifdef PAIR_CLASS
PairStyle(lj/long/tip4p/long/omp,PairLJLongTIP4PLongOMP)
#else
#ifndef LMP_PAIR_LJ_LONG_TIP4P_LONG_OMP_H
#define LMP_PAIR_LJ_LONG_TIP4P_LONG_OMP_H
#include "pair_lj_long_tip4p_long.h"
#include "thr_omp.h"
namespace LAMMPS_NS {
class PairLJLongTIP4PLongOMP : public PairLJLongTIP4PLong, public ThrOMP {
public:
PairLJLongTIP4PLongOMP(class LAMMPS *);
virtual ~PairLJLongTIP4PLongOMP();
virtual void compute(int, int);
virtual void compute_inner();
virtual void compute_middle();
virtual void compute_outer(int, int);
virtual double memory_usage();
private:
dbl3_t *newsite_thr;
int3_t *hneigh_thr;
template <const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE,
const int ORDER1, const int ORDER6 >
void eval(int, int, ThrData * const);
template <const int EVFLAG, const int EFLAG,
const int NEWTON_PAIR, const int CTABLE, const int LJTABLE,
const int ORDER1, const int ORDER6 >
void eval_outer(int, int, ThrData * const);
void eval_inner(int, int, ThrData *const);
void eval_middle(int, int, ThrData *const);
void compute_newsite_thr(const dbl3_t &, const dbl3_t &,
const dbl3_t &, dbl3_t &) const;
};
}
#endif
#endif
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