/* ---------------------------------------------------------------------- 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(lj306/cut,PairLJ306Cut) #else #ifndef LMP_PAIR_LJ306_CUT_H #define LMP_PAIR_LJ306_CUT_H #include "pair.h" namespace LAMMPS_NS { class PairLJ306Cut : public Pair { public: PairLJ306Cut(class LAMMPS *); ~PairLJ306Cut(); virtual void compute(int, int); virtual void settings(int, char **); void coeff(int, char **); virtual void init_style(); void init_list(int, class NeighList *); 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 compute_inner(); void compute_middle(); void compute_outer(int, int); protected: double cut_global; double **cut; double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4,**offset; double *cut_respa; void allocate(); }; } #endif #endif