/* ----------------------------------------------------------------------
   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
   https://www.lammps.org/, 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 "atom_vec_dpd.h"

#include "atom.h"
#include "error.h"

using namespace LAMMPS_NS;

/* ---------------------------------------------------------------------- */

AtomVecDPD::AtomVecDPD(LAMMPS *lmp) : AtomVec(lmp)
{
  molecular = Atom::ATOMIC;
  mass_type = PER_TYPE;

  atom->rho_flag = 1;
  atom->dpd_flag = 1;

  // strings with peratom variables to include in each AtomVec method
  // strings cannot contain fields in corresponding AtomVec default strings
  // order of fields in a string does not matter
  // except: fields_data_atom & fields_data_vel must match data file

  fields_grow = {"rho", "dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew", "duChem"};
  fields_copy = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
  fields_comm = {"dpdTheta", "uCond", "uMech", "uChem"};
  fields_comm_vel = {"dpdTheta", "uCond", "uMech", "uChem"};
  fields_border = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
  fields_border_vel = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
  fields_exchange = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
  fields_restart = {"dpdTheta", "uCond", "uMech", "uChem"};
  fields_create = {"rho", "dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew", "duChem"};
  fields_data_atom = {"id", "type", "dpdTheta", "x"};
  fields_data_vel = {"id", "v"};

  setup_fields();
}

/* ----------------------------------------------------------------------
   set local copies of all grow ptrs used by this class, except defaults
   needed in replicate when 2 atom classes exist and it calls pack_restart()
------------------------------------------------------------------------- */

void AtomVecDPD::grow_pointers()
{
  rho = atom->rho;
  dpdTheta = atom->dpdTheta;
  uCond = atom->uCond;
  uMech = atom->uMech;
  uChem = atom->uChem;
  uCG = atom->uCG;
  uCGnew = atom->uCGnew;
}

/* ----------------------------------------------------------------------
   initialize other atom quantities after AtomVec::unpack_restart()
------------------------------------------------------------------------- */

void AtomVecDPD::unpack_restart_init(int ilocal)
{
  uCG[ilocal] = 0.0;
  uCGnew[ilocal] = 0.0;
}

/* ----------------------------------------------------------------------
   modify what AtomVec::data_atom() just unpacked
   or initialize other atom quantities
------------------------------------------------------------------------- */

void AtomVecDPD::data_atom_post(int ilocal)
{
  rho[ilocal] = 0.0;
  uCond[ilocal] = 0.0;
  uMech[ilocal] = 0.0;
  uChem[ilocal] = 0.0;
  uCG[ilocal] = 0.0;
  uCGnew[ilocal] = 0.0;

  if (dpdTheta[ilocal] <= 0.0)
    error->one(FLERR, "Internal temperature theta in Atoms section of data file must be > 0.0");
}