pair_morse_omp.h
8366490d0138lammm-devel

pair_morse_omp.h
View Options

			/* ----------------------------------------------------------------------
			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.
			------------------------------------------------------------------------- */

			#ifdef PAIR_CLASS

			PairStyle(morse/omp,PairMorse)

			#else

			#ifndef LMP_PAIR_MORSE_OMP_H
			#define LMP_PAIR_MORSE_OMP_H

			#include "pair_omp.h"

			namespace LAMMPS_NS {

			class PairMorseOMP : public PairOMP {
			public:
			PairMorseOMP(class LAMMPS *);
			~PairMorseOMP();

			virtual void compute(int, int);
			virtual void settings(int, char **);
			virtual void coeff(int, char **);
			virtual double init_one(int, int);
			virtual void write_restart(FILE *);
			virtual void read_restart(FILE *);
			virtual void write_restart_settings(FILE *);
			virtual void read_restart_settings(FILE *);
			virtual double single(int, int, int, int, double, double, double, double &);

			virtual double memory_usage();

			protected:
			template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();

			protected:
			double cut_global;
			double **cut;
			double d0,alpha,**r0;
			double **morse1;
			double **offset;

			void allocate();
			};

			}

			#endif
			#endif