pair_hbond_dreiding_lj_omp.h
3d36d38a5183lammm-master

pair_hbond_dreiding_lj_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(hbond/dreiding/lj/omp,PairHbondDreidingLJOMP)

			#else

			#ifndef LMP_PAIR_HBOND_DREIDING_LJ_OMP_H
			#define LMP_PAIR_HBOND_DREIDING_LJ_OMP_H

			#include "pair_hbond_dreiding_lj.h"
			#include "thr_omp.h"

			namespace LAMMPS_NS {

			class PairHbondDreidingLJOMP : public PairHbondDreidingLJ, public ThrOMP {

			public:
			PairHbondDreidingLJOMP(class LAMMPS *);
			virtual ~PairHbondDreidingLJOMP();

			virtual void compute(int, int);
			virtual double memory_usage();

			protected:
			double hbcount_thr, hbeng_thr;

			private:
			template <int EVFLAG, int EFLAG, int NEWTON_PAIR>
			void eval(int ifrom, int ito, ThrData * const thr);
			};

			}

			#endif
			#endif