pair_dipole_cut_omp.h
8ba2e16c14e0lammps-icms

pair_dipole_cut_omp.h
View Options

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

			#ifdef PAIR_CLASS

			PairStyle(dipole/cut/omp,PairDipoleCutOMP)

			#else

			#ifndef LMP_PAIR_DIPOLE_CUT_OMP_H
			#define LMP_PAIR_DIPOLE_CUT_OMP_H

			#include "pair_omp.h"

			namespace LAMMPS_NS {

			class PairDipoleCutOMP : public PairOMP {
			public:
			PairDipoleCutOMP(class LAMMPS *);
			~PairDipoleCutOMP();
			void compute(int, int);
			void settings(int, char **);
			void coeff(int, char **);
			void init_style();
			double init_one(int, int);
			void write_restart(FILE *);
			void read_restart(FILE *);
			void write_restart_settings(FILE *);
			void read_restart_settings(FILE *);

			private:
			double cut_lj_global,cut_coul_global;
			double cut_lj,cut_ljsq;
			double cut_coul,cut_coulsq;
			double epsilon,sigma;
			double lj1,lj2,lj3,lj4,**offset;

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

			void allocate();
			};

			}

			#endif
			#endif