From 0f2312cafb4f305430baa6d2a6da70279c772375 Mon Sep 17 00:00:00 2001 From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa> Date: Tue, 7 Jun 2011 17:02:06 +0000 Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@6310 f3b2605a-c512-4ea7-a41b-209d697bcdaa --- src/MANYBODY/Install.sh | 4 ++++ src/MANYBODY/pair_rebo.cpp | 34 ++++++++++++++++++++++++++++++++++ src/MANYBODY/pair_rebo.h | 36 ++++++++++++++++++++++++++++++++++++ 3 files changed, 74 insertions(+) create mode 100644 src/MANYBODY/pair_rebo.cpp create mode 100644 src/MANYBODY/pair_rebo.h diff --git a/src/MANYBODY/Install.sh b/src/MANYBODY/Install.sh index 42e96a086a..260df39946 100644 --- a/src/MANYBODY/Install.sh +++ b/src/MANYBODY/Install.sh @@ -9,6 +9,7 @@ if (test $1 = 1) then cp pair_eam_alloy.cpp .. cp pair_eam_fs.cpp .. cp pair_eim.cpp .. + cp pair_rebo.cpp .. cp pair_sw.cpp .. cp pair_tersoff.cpp .. cp pair_tersoff_zbl.cpp .. @@ -20,6 +21,7 @@ if (test $1 = 1) then cp pair_eam_alloy.h .. cp pair_eam_fs.h .. cp pair_eim.h .. + cp pair_rebo.h .. cp pair_sw.h .. cp pair_tersoff.h .. cp pair_tersoff_zbl.h .. @@ -33,6 +35,7 @@ elif (test $1 = 0) then rm -f ../pair_eam_alloy.cpp rm -f ../pair_eam_fs.cpp rm -f ../pair_eim.cpp + rm -f ../pair_rebo.cpp rm -f ../pair_sw.cpp rm -f ../pair_tersoff.cpp rm -f ../pair_tersoff_zbl.cpp @@ -44,6 +47,7 @@ elif (test $1 = 0) then rm -f ../pair_eam_alloy.h rm -f ../pair_eam_fs.h rm -f ../pair_eim.h + rm -f ../pair_rebo.h rm -f ../pair_sw.h rm -f ../pair_tersoff.h rm -f ../pair_tersoff_zbl.h diff --git a/src/MANYBODY/pair_rebo.cpp b/src/MANYBODY/pair_rebo.cpp new file mode 100644 index 0000000000..db89192786 --- /dev/null +++ b/src/MANYBODY/pair_rebo.cpp @@ -0,0 +1,34 @@ +/* ---------------------------------------------------------------------- + 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_rebo.h" +#include "force.h" +#include "error.h" + +using namespace LAMMPS_NS; + +/* ---------------------------------------------------------------------- */ + +PairREBO::PairREBO(LAMMPS *lmp) : PairAIREBO(lmp) {} + +/* ---------------------------------------------------------------------- + global settings +------------------------------------------------------------------------- */ + +void PairREBO::settings(int narg, char **arg) +{ + if (narg != 1) error->all("Illegal pair_style command"); + + cutlj = force->numeric(arg[0]); + ljflag = torflag = 0; +} diff --git a/src/MANYBODY/pair_rebo.h b/src/MANYBODY/pair_rebo.h new file mode 100644 index 0000000000..e46d00d9a4 --- /dev/null +++ b/src/MANYBODY/pair_rebo.h @@ -0,0 +1,36 @@ +/* ---------------------------------------------------------------------- + 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(rebo,PairREBO) + +#else + +#ifndef LMP_PAIR_REBO_H +#define LMP_PAIR_REBO_H + +#include "pair_airebo.h" + +namespace LAMMPS_NS { + +class PairREBO : public PairAIREBO { + public: + PairREBO(class LAMMPS *); + void settings(int, char **); +}; + +} + +#endif +#endif