pair_tip4p_long_soft_omp.h
1ba7f726cce2lammm-master-deprecated

pair_tip4p_long_soft_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(tip4p/long/soft/omp,PairTIP4PLongSoftOMP)

			#else

			#ifndef LMP_PAIR_TIP4P_LONG_SOFT_OMP_H
			#define LMP_PAIR_TIP4P_LONG_SOFT_OMP_H

			#include "pair_tip4p_long_soft.h"
			#include "thr_omp.h"

			namespace LAMMPS_NS {

			class PairTIP4PLongSoftOMP : public PairTIP4PLongSoft, public ThrOMP {

			public:
			PairTIP4PLongSoftOMP(class LAMMPS *);
			virtual ~PairTIP4PLongSoftOMP();

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

			private:
			dbl3_t *newsite_thr;
			int3_t *hneigh_thr;

			template < int, int, int > void eval(int, int, ThrData *const);
			void compute_newsite_thr(const dbl3_t &, const dbl3_t &,
			const dbl3_t &, dbl3_t &) const;
			};

			}

			#endif
			#endif