diff --git a/src/MANYBODY/pair_airebo_morse.cpp b/src/MANYBODY/pair_airebo_morse.cpp new file mode 100644 index 0000000000..5253dee6fc --- /dev/null +++ b/src/MANYBODY/pair_airebo_morse.cpp @@ -0,0 +1,40 @@ +/* ---------------------------------------------------------------------- + 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. +------------------------------------------------------------------------- */ + +#include "pair_airebo_morse.h" +#include "force.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairAIREBOMorse::PairAIREBOMorse(LAMMPS *lmp) : PairAIREBO(lmp) {} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairAIREBOMorse::settings(int narg, char **arg) +{ + if (narg != 1 && narg != 3) error->all(FLERR,"Illegal pair_style command"); + + cutlj = force->numeric(FLERR,arg[0]); + + if (narg == 3) { + ljflag = force->inumeric(FLERR,arg[1]); + torflag = force->inumeric(FLERR,arg[2]); + } + + morseflag = 1; +} diff --git a/src/MANYBODY/pair_airebo_morse.h b/src/MANYBODY/pair_airebo_morse.h new file mode 100644 index 0000000000..c87cf160e1 --- /dev/null +++ b/src/MANYBODY/pair_airebo_morse.h @@ -0,0 +1,46 @@ +/* -*- 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(airebo/morse,PairAIREBOMorse) + +#else + +#ifndef LMP_PAIR_AIREBO_MORSE_H +#define LMP_PAIR_AIREBO_MORSE_H + +#include "pair_airebo.h" + +namespace LAMMPS_NS { + +class PairAIREBOMorse : public PairAIREBO { + public: + PairAIREBOMorse(class LAMMPS *); + void settings(int, char **); +}; + +} + +#endif +#endif + +/* ERROR/WARNING messages: + +E: Illegal ... command + +Self-explanatory. Check the input script syntax and compare to the +documentation for the command. You can use -echo screen as a +command-line option when running LAMMPS to see the offending line. + +*/