lammps/src/MACHDYN/atom_vec_smd.cpp

/* ----------------------------------------------------------------------
 *
 *                    *** Smooth Mach Dynamics ***
 *
 * This file is part of the MACHDYN package for LAMMPS.
 * Copyright (2014) Georg C. Ganzenmueller, georg.ganzenmueller@emi.fhg.de
 * Fraunhofer Ernst-Mach Institute for High-Speed Dynamics, EMI,
 * Eckerstrasse 4, D-79104 Freiburg i.Br, Germany.
 *
 * ----------------------------------------------------------------------- */

/* ----------------------------------------------------------------------
 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.
 ------------------------------------------------------------------------- */

#include "atom_vec_smd.h"

#include "atom.h"

using namespace LAMMPS_NS;

#define NMAT_FULL 9
#define NMAT_SYMM 6

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

AtomVecSMD::AtomVecSMD(LAMMPS *lmp) : AtomVec(lmp)
{
  molecular = Atom::ATOMIC;
  mass_type = PER_TYPE;
  forceclearflag = 1;

  atom->smd_flag = 1;

  atom->radius_flag = 1;
  atom->rmass_flag = 1;
  atom->vfrac_flag = 1;
  atom->contact_radius_flag = 1;
  atom->molecule_flag = 1;
  atom->smd_data_9_flag = 1;
  atom->esph_flag = 1;
  atom->vest_flag = 1;
  atom->smd_stress_flag = 1;
  atom->eff_plastic_strain_flag = 1;
  atom->x0_flag = 1;
  atom->damage_flag = 1;
  atom->eff_plastic_strain_rate_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

  // clang-format off
  fields_grow = {"esph", "desph", "vfrac", "rmass", "x0", "radius", "contact_radius", "molecule",
    "smd_data_9", "vest", "smd_stress", "eff_plastic_strain", "eff_plastic_strain_rate", "damage"};
  fields_copy = {"esph", "vfrac", "rmass", "x0", "radius", "contact_radius", "molecule",
    "eff_plastic_strain", "eff_plastic_strain_rate", "vest", "smd_data_9", "smd_stress", "damage"};
  fields_comm = {"radius", "vfrac", "vest", "esph"};
  fields_comm_vel = {"radius", "vfrac", "vest", "esph"};
  fields_reverse = {"desph"};
  fields_border = {"x0", "molecule", "radius", "rmass", "vfrac", "contact_radius", "esph",
    "eff_plastic_strain", "smd_data_9", "smd_stress"};
  fields_border_vel = {"x0", "molecule", "radius", "rmass", "vfrac", "contact_radius", "esph",
    "eff_plastic_strain", "smd_data_9", "smd_stress", "vest"};
  fields_exchange = {"x0", "molecule", "radius", "rmass", "vfrac", "contact_radius", "esph",
    "eff_plastic_strain", "eff_plastic_strain_rate", "smd_data_9", "smd_stress", "vest", "damage"};
  fields_restart ={"x0", "molecule", "radius", "rmass", "vfrac", "contact_radius", "esph",
    "eff_plastic_strain", "eff_plastic_strain_rate", "smd_data_9", "smd_stress", "vest", "damage"};
  fields_create = {"x0", "vest", "vfrac", "rmass", "radius", "contact_radius", "molecule",
    "esph", "eff_plastic_strain", "eff_plastic_strain_rate", "smd_data_9", "smd_stress", "damage"};
  fields_data_atom = {"id", "type", "molecule", "vfrac", "rmass", "radius", "contact_radius",
    "x0", "x"};
  fields_data_vel = {"id", "v"};
  // clang-format on

  // set these array sizes based on defines

  atom->add_peratom_change_columns("smd_data_9", NMAT_FULL);
  atom->add_peratom_change_columns("smd_stress", NMAT_SYMM);

  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 AtomVecSMD::grow_pointers()
{
  esph = atom->esph;
  desph = atom->desph;
  vfrac = atom->vfrac;
  rmass = atom->rmass;
  x0 = atom->x0;
  x = atom->x;
  radius = atom->radius;
  contact_radius = atom->contact_radius;
  molecule = atom->molecule;
  smd_data_9 = atom->smd_data_9;
  vest = atom->vest;
  smd_stress = atom->smd_stress;
  eff_plastic_strain = atom->eff_plastic_strain;
  eff_plastic_strain_rate = atom->eff_plastic_strain_rate;
  damage = atom->damage;
}

/* ----------------------------------------------------------------------
   clear extra forces starting at atom N
   nbytes = # of bytes to clear for a per-atom vector
------------------------------------------------------------------------- */

void AtomVecSMD::force_clear(int n, size_t nbytes)
{
  memset(&desph[n], 0, nbytes);
}

/* ----------------------------------------------------------------------
   initialize non-zero atom quantities
------------------------------------------------------------------------- */

void AtomVecSMD::create_atom_post(int ilocal)
{
  x0[ilocal][0] = x[ilocal][0];
  x0[ilocal][1] = x[ilocal][1];
  x0[ilocal][2] = x[ilocal][2];

  vfrac[ilocal] = 1.0;
  rmass[ilocal] = 1.0;
  radius[ilocal] = 0.5;
  contact_radius[ilocal] = 0.5;
  molecule[ilocal] = 1;

  smd_data_9[ilocal][0] = 1.0;    // xx
  smd_data_9[ilocal][4] = 1.0;    // yy
  smd_data_9[ilocal][8] = 1.0;    // zz
}

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

void AtomVecSMD::data_atom_post(int ilocal)
{
  esph[ilocal] = 0.0;
  x0[ilocal][0] = x[ilocal][0];
  x0[ilocal][1] = x[ilocal][1];
  x0[ilocal][2] = x[ilocal][2];

  vest[ilocal][0] = 0.0;
  vest[ilocal][1] = 0.0;
  vest[ilocal][2] = 0.0;

  damage[ilocal] = 0.0;

  eff_plastic_strain[ilocal] = 0.0;
  eff_plastic_strain_rate[ilocal] = 0.0;

  for (int k = 0; k < NMAT_FULL; k++) smd_data_9[ilocal][k] = 0.0;

  for (int k = 0; k < NMAT_SYMM; k++) smd_stress[ilocal][k] = 0.0;

  smd_data_9[ilocal][0] = 1.0;    // xx
  smd_data_9[ilocal][4] = 1.0;    // yy
  smd_data_9[ilocal][8] = 1.0;    // zz
}