pair_buck_coul_long.h
62b27e591539lammm-master

pair_buck_coul_long.h
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			/* ----------------------------------------------------------------------
			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(buck/coul/long,PairBuckCoulLong)

			#else

			#ifndef LMP_PAIR_BUCK_COUL_LONG_H
			#define LMP_PAIR_BUCK_COUL_LONG_H

			#include "pair.h"

			namespace LAMMPS_NS {

			class PairBuckCoulLong : public Pair {
			public:
			PairBuckCoulLong(class LAMMPS *);
			virtual ~PairBuckCoulLong();
			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 *);
			double single(int, int, int, int, double, double, double, double &);
			void extract(char , int &);

			protected:
			double cut_lj_global;
			double cut_lj,cut_ljsq;
			double cut_coul,cut_coulsq;
			double a,rho,**c;
			double rhoinv,buck1,buck2,offset;
			double g_ewald;

			void allocate();
			};

			}

			#endif
			#endif