pair_coul_dsf.h
a7f5b0ab8e24lammm-master

pair_coul_dsf.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(coul/dsf,PairCoulDSF)

			#else

			#ifndef LMP_PAIR_COUL_DSF_H
			#define LMP_PAIR_COUL_DSF_H

			#include "pair.h"

			namespace LAMMPS_NS {

			class PairCoulDSF : public Pair {
			public:
			PairCoulDSF(class LAMMPS *);
			~PairCoulDSF();
			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_coul,cut_coulsq;
			double alpha;
			double f_shift,e_shift;

			void allocate();
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Pair style coul/dsf requires atom attribute q

			The atom style defined does not have this attribute.

			*/