/* ---------------------------------------------------------------------- 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. ------------------------------------------------------------------------- */ /* ---------------------------------------------------------------------- Contributing authors: James Fischer, High Performance Technologies, Inc. Charles Cornwell, High Performance Technologies, Inc. David Richie, Stone Ridge Technology Vincent Natoli, Stone Ridge Technology ------------------------------------------------------------------------- */ #include "pair_eam_opt.h" using namespace LAMMPS_NS; /* ---------------------------------------------------------------------- */ PairEAMOpt::PairEAMOpt(LAMMPS *lmp) : PairEAM(lmp) {} /* ---------------------------------------------------------------------- */ void PairEAMOpt::compute(int eflag, int vflag) { if (eflag || vflag) ev_setup(eflag,vflag); else evflag = vflag_fdotr = 0; if (evflag) { if (eflag) { if (force->newton_pair) return eval<1,1,1>(); else return eval<1,1,0>(); } else { if (force->newton_pair) return eval<1,0,1>(); else return eval<1,0,0>(); } } else { if (force->newton_pair) return eval<0,0,1>(); else return eval<0,0,0>(); } }