89 lines
2.7 KiB
C++
89 lines
2.7 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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#include "fix_dpd_energy.h"
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#include "atom.h"
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#include "force.h"
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#include "update.h"
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#include "error.h"
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#include "pair_dpd_fdt_energy.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixDPDenergy::FixDPDenergy(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg)
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{
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if (narg != 3 ) error->all(FLERR,"Illegal fix dpd/energy command");
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pairDPDE = NULL;
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pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy",1);
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if (pairDPDE == NULL)
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pairDPDE = (PairDPDfdtEnergy *) force->pair_match("dpd/fdt/energy/kk",1);
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if (pairDPDE == NULL)
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error->all(FLERR,"Must use pair_style dpd/fdt/energy with fix dpd/energy");
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if (!(atom->dpd_flag))
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error->all(FLERR,"Must use atom_style dpd/fdt/energy with fix dpd/energy");
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}
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/* ---------------------------------------------------------------------- */
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int FixDPDenergy::setmask()
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{
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int mask = 0;
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mask |= INITIAL_INTEGRATE;
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mask |= FINAL_INTEGRATE;
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return mask;
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}
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/* ----------------------------------------------------------------------
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allow for both per-type and per-atom mass
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------------------------------------------------------------------------- */
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void FixDPDenergy::initial_integrate(int /*vflag*/)
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{
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *duCond = pairDPDE->duCond;
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double *duMech = pairDPDE->duMech;
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for (int i = 0; i < nlocal; i++){
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uCond[i] += 0.5*update->dt*duCond[i];
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uMech[i] += 0.5*update->dt*duMech[i];
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixDPDenergy::final_integrate()
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{
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int nlocal = atom->nlocal;
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if (igroup == atom->firstgroup) nlocal = atom->nfirst;
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double *uCond = atom->uCond;
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double *uMech = atom->uMech;
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double *duCond = pairDPDE->duCond;
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double *duMech = pairDPDE->duMech;
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for (int i = 0; i < nlocal; i++){
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uCond[i] += 0.5*update->dt*duCond[i];
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uMech[i] += 0.5*update->dt*duMech[i];
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}
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}
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