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pair_cg_cmm.cpp
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Tue, Nov 12, 07:49

pair_cg_cmm.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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
CMM coarse grained MD potentials. Plain version w/o charges.
Contributing author: Axel Kohlmeyer <akohlmey@gmail.com>
------------------------------------------------------------------------- */
#include "pair_cg_cmm.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
PairCGCMM::PairCGCMM(LAMMPS *lmp) : PairCMMCommon(lmp)
{
respa_enable = 0;
single_enable = 0;
}
/* ---------------------------------------------------------------------- */
PairCGCMM::~PairCGCMM()
{
/* empty */ ;
}
/* ---------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- *
* the real compute work is done in the PairCMMCommon::eval_XXX<>() templates
* in the common PairCG class. Through using templates we can have one
* implementation for all CG varieties _and_ gain speed through having
* the compiler optimize away conditionals within the innerloops that
* can be predetermined outside the loop through instantiation of the
* different combination of template flags.
* ---------------------------------------------------------------------- */
void PairCGCMM::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_verlet<1,1,1,CG_COUL_NONE>();
} else {
return eval_verlet<1,1,0,CG_COUL_NONE>();
}
} else {
if (force->newton_pair) {
return eval_verlet<1,0,1,CG_COUL_NONE>();
} else {
return eval_verlet<1,0,0,CG_COUL_NONE>();
}
}
} else {
if (force->newton_pair) {
return eval_verlet<0,0,1,CG_COUL_NONE>();
} else {
return eval_verlet<0,0,0,CG_COUL_NONE>();
}
}
}
/* ---------------------------------------------------------------------- */
void PairCGCMM::compute_inner()
{
if (force->newton_pair) {
return eval_inner<1,CG_COUL_NONE>();
} else {
return eval_inner<0,CG_COUL_NONE>();
}
}
/* ---------------------------------------------------------------------- */
void PairCGCMM::compute_middle()
{
if (force->newton_pair) {
return eval_middle<1,CG_COUL_NONE>();
} else {
return eval_middle<0,CG_COUL_NONE>();
}
}
/* ---------------------------------------------------------------------- */
void PairCGCMM::compute_outer(int eflag, int vflag)
{
if (eflag || vflag) {
ev_setup(eflag,vflag);
} else {
evflag = 0;
}
if (evflag) {
if (eflag) {
if (vflag) {
if (force->newton_pair) {
return eval_outer<1,1,1,1,CG_COUL_NONE>();
} else {
return eval_outer<1,1,1,0,CG_COUL_NONE>();
}
} else {
if (force->newton_pair) {
return eval_outer<1,1,0,1,CG_COUL_NONE>();
} else {
return eval_outer<1,1,0,0,CG_COUL_NONE>();
}
}
} else {
if (vflag) {
if (force->newton_pair) {
return eval_outer<1,0,1,1,CG_COUL_NONE>();
} else {
return eval_outer<1,0,1,0,CG_COUL_NONE>();
}
} else {
if (force->newton_pair) {
return eval_outer<1,0,0,1,CG_COUL_NONE>();
} else {
return eval_outer<1,0,0,0,CG_COUL_NONE>();
}
}
}
} else {
if (force->newton_pair) {
return eval_outer<0,0,0,1,CG_COUL_NONE>();
} else {
return eval_outer<0,0,0,0,CG_COUL_NONE>();
}
}
}
/* ---------------------------------------------------------------------- */
void PairCGCMM::write_restart(FILE *fp)
{
write_restart_settings(fp);
PairCMMCommon::write_restart(fp);
}
/* ---------------------------------------------------------------------- */
void PairCGCMM::read_restart(FILE *fp)
{
read_restart_settings(fp);
allocate();
PairCMMCommon::read_restart(fp);
}
/* ---------------------------------------------------------------------- */
double PairCGCMM::single(int i, int j, int itype, int jtype, double rsq,
double factor_coul, double factor_lj, double &fforce)
{
return eval_single(CG_COUL_NONE,i,j,itype,jtype,rsq,factor_coul,factor_lj,fforce);
}

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