/* ---------------------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator www.cs.sandia.gov/~sjplimp/lammps.html Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories 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. ------------------------------------------------------------------------- */ #ifndef PAIR_LJ_SMOOTH_H #define PAIR_LJ_SMOOTH_H #include "pair.h" class PairLJSmooth : public Pair { public: PairLJSmooth() {} ~PairLJSmooth(); 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 *); void single(int, int, int, int, double, double, double, int, One &); private: double cut_global; double **cut,**cut_inner,**cut_in_sq; double **epsilon,**sigma; double **lj1,**lj2,**lj3,**lj4; double **ljsw0,**ljsw1,**ljsw2,**ljsw3,**ljsw4; double **offset; double *cut_respa; void allocate(); }; #endif