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pair_morse_opt.cpp
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Thu, Aug 15, 00:57

pair_morse_opt.cpp
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/* ----------------------------------------------------------------------
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.
David Richie, Stone Ridge Technology
Vincent Natoli, Stone Ridge Technology
------------------------------------------------------------------------- */
#include "pair_morse_opt.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairMorseOpt::PairMorseOpt(LAMMPS *lmp) : PairMorse(lmp) {}
/* ---------------------------------------------------------------------- */
void PairMorseOpt::compute(int eflag, int vflag)
{
if (eflag) {
if (force->newton_pair) {
switch (vflag) {
case 0: return eval<1,0,1>();
case 1: return eval<1,1,1>();
case 2: return eval<1,2,1>();
}
} else {
switch (vflag) {
case 0: return eval<1,0,0>();
case 1: return eval<1,1,0>();
case 2: return eval<1,2,0>();
}
}
} else {
if (force->newton_pair) {
switch (vflag) {
case 0: return eval<0,0,1>();
case 1: return eval<0,1,1>();
case 2: return eval<0,2,1>();
}
} else {
switch (vflag) {
case 0: return eval<0,0,0>();
case 1: return eval<0,1,0>();
case 2: return eval<0,2,0>();
}
}
}
}

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