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lammps/src/USER-DPD/fix_eos_cv.cpp
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fix_eos_cv.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 author: James Larentzos (U.S. Army Research Laboratory)
------------------------------------------------------------------------- */
#include <stdlib.h>
#include <string.h>
#include "fix_eos_cv.h"
#include "atom.h"
#include "error.h"
#include "force.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixEOScv::FixEOScv(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 4) error->all(FLERR,"Illegal fix eos/cv command");
cvEOS = force->numeric(FLERR,arg[3]);
if(cvEOS <= 0.0) error->all(FLERR,"EOS cv must be > 0.0");
restart_peratom = 1;
nevery = 1;
}
/* ---------------------------------------------------------------------- */
int FixEOScv::setmask()
{
int mask = 0;
mask |= POST_INTEGRATE;
mask |= END_OF_STEP;
return mask;
}
/* ---------------------------------------------------------------------- */
void FixEOScv::init()
{
int nlocal = atom->nlocal;
int *mask = atom->mask;
double *uCond = atom->uCond;
double *uMech = atom->uMech;
double *dpdTheta = atom->dpdTheta;
if(this->restart_reset){
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit)
dpdTheta[i] = (uCond[i]+uMech[i])/cvEOS;
} else {
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit) {
if(dpdTheta[i] <= 0.0)
error->one(FLERR,"Internal temperature <= zero");
uCond[i] = 0.5*cvEOS*dpdTheta[i];
uMech[i] = 0.5*cvEOS*dpdTheta[i];
}
}
}
/* ---------------------------------------------------------------------- */
void FixEOScv::post_integrate()
{
int nlocal = atom->nlocal;
int *mask = atom->mask;
double *uCond = atom->uCond;
double *uMech = atom->uMech;
double *dpdTheta = atom->dpdTheta;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit){
dpdTheta[i] = (uCond[i]+uMech[i])/cvEOS;
if(dpdTheta[i] <= 0.0)
error->one(FLERR,"Internal temperature <= zero");
}
}
/* ---------------------------------------------------------------------- */
void FixEOScv::end_of_step()
{
int nlocal = atom->nlocal;
int *mask = atom->mask;
double *uCond = atom->uCond;
double *uMech = atom->uMech;
double *dpdTheta = atom->dpdTheta;
for (int i = 0; i < nlocal; i++)
if (mask[i] & groupbit){
dpdTheta[i] = (uCond[i]+uMech[i])/cvEOS;
if(dpdTheta[i] <= 0.0)
error->one(FLERR,"Internal temperature <= zero");
}
}
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