pair_airebo_omp.h
fb16c0eb301blammm-master

pair_airebo_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

			See the README file in the top-level LAMMPS directory.
			------------------------------------------------------------------------- */

			/* ----------------------------------------------------------------------
			Contributing author: Axel Kohlmeyer (Temple U)
			------------------------------------------------------------------------- */

			#ifdef PAIR_CLASS

			PairStyle(airebo/omp,PairAIREBOOMP)

			#else

			#ifndef LMP_PAIR_AIREBO_OMP_H
			#define LMP_PAIR_AIREBO_OMP_H

			#include "pair_airebo.h"
			#include "thr_omp.h"

			namespace LAMMPS_NS {

			class PairAIREBOOMP : public PairAIREBO, public ThrOMP {

			public:
			PairAIREBOOMP(class LAMMPS *);

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

			protected:
			double bondorder_thr(int i, int j, double rij[3], double rijmag,
			double VA, int vflag_atom, ThrData * const thr);
			double bondorderLJ_thr(int i, int j, double rij[3], double rijmag,
			double VA, double rij0[3], double rijmag0,
			int vflag_atom, ThrData * const thr);

			void FREBO_thr(int ifrom, int ito, int evflag, int eflag,
			int vflag_atom, ThrData * const thr);
			void FLJ_thr(int ifrom, int ito, int evflag, int eflag,
			int vflag_atom, ThrData * const thr);
			void TORSION_thr(int ifrom, int ito, int evflag, int eflag, ThrData * const thr);
			void REBO_neigh_thr();
			};

			}

			#endif
			#endif