pair_beck.h
f55b74a85f70lammm-master

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

			#ifdef PAIR_CLASS

			PairStyle(beck,PairBeck)

			#else

			#ifndef PAIR_BECK_H
			#define PAIR_BECK_H

			#include "pair.h"

			namespace LAMMPS_NS {

			class PairBeck : public Pair {
			public:
			PairBeck(class LAMMPS *);
			virtual ~PairBeck();
			virtual void compute(int, int);
			void settings(int, char **);
			void coeff(int, char **);
			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 &);

			protected:
			double cut_global;
			double **cut;
			double AA,BB;
			double aa,alpha,**beta;

			void allocate();
			};

			}

			#endif
			#endif

			/* ERROR/WARNING messages:

			E: Illegal ... command

			UNDOCUMENTED

			E: Incorrect args for pair coefficients

			UNDOCUMENTED

			E: All pair coeffs are not set

			UNDOCUMENTED

			*/