111 lines
3.2 KiB
C++
111 lines
3.2 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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/* ----------------------------------------------------------------------
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Contributing author: James Larentzos (U.S. Army Research Laboratory)
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------------------------------------------------------------------------- */
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#include "fix_eos_cv.h"
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#include "atom.h"
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#include "error.h"
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#include "force.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixEOScv::FixEOScv(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 4) error->all(FLERR,"Illegal fix eos/cv command");
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cvEOS = force->numeric(FLERR,arg[3]);
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if(cvEOS <= 0.0) error->all(FLERR,"EOS cv must be > 0.0");
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nevery = 1;
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if (atom->dpd_flag != 1)
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error->all(FLERR,"FixEOScv requires atom_style with internal temperature and energies (e.g. dpd)");
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}
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/* ---------------------------------------------------------------------- */
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int FixEOScv::setmask()
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{
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int mask = 0;
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mask |= POST_INTEGRATE;
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mask |= END_OF_STEP;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixEOScv::init()
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{
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *dpdTheta = atom->dpdTheta;
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if(this->restart_reset){
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit)
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dpdTheta[i] = (uCond[i]+uMech[i])/cvEOS;
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} else {
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit) {
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if(dpdTheta[i] <= 0.0)
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error->one(FLERR,"Internal temperature <= zero");
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uCond[i] = 0.0;
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uMech[i] = cvEOS*dpdTheta[i];
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}
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixEOScv::post_integrate()
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{
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *dpdTheta = atom->dpdTheta;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit){
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dpdTheta[i] = (uCond[i]+uMech[i])/cvEOS;
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if(dpdTheta[i] <= 0.0)
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error->one(FLERR,"Internal temperature <= zero");
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixEOScv::end_of_step()
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{
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int nlocal = atom->nlocal;
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int *mask = atom->mask;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *dpdTheta = atom->dpdTheta;
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for (int i = 0; i < nlocal; i++)
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if (mask[i] & groupbit){
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dpdTheta[i] = (uCond[i]+uMech[i])/cvEOS;
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if(dpdTheta[i] <= 0.0)
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error->one(FLERR,"Internal temperature <= zero");
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}
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}
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