138 lines
4.2 KiB
C++
138 lines
4.2 KiB
C++
// clang-format off
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/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, 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 "atom_vec_mdpd.h"
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#include <cstring>
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#include "atom.h"
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#include "update.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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AtomVecMDPD::AtomVecMDPD(LAMMPS *lmp) : AtomVec(lmp)
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{
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molecular = Atom::ATOMIC;
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mass_type = PER_TYPE;
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forceclearflag = 1;
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atom->rho_flag = 1;
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atom->vest_flag = 1;
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// strings with peratom variables to include in each AtomVec method
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// strings cannot contain fields in corresponding AtomVec default strings
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// order of fields in a string does not matter
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// except: fields_data_atom & fields_data_vel must match data file
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fields_grow = (char *) "rho drho vest";
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fields_copy = (char *) "rho drho vest";
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fields_comm = (char *) "rho vest";
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fields_comm_vel = (char *) "rho vest";
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fields_reverse = (char *) "drho";
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fields_border = (char *) "rho vest";
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fields_border_vel = (char *) "rho vest";
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fields_exchange = (char *) "rho vest";
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fields_restart = (char * ) "rho vest";
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fields_create = (char *) "rho drho vest";
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fields_data_atom = (char *) "id type rho x";
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fields_data_vel = (char *) "id v";
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setup_fields();
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}
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/* ---------------------------------------------------------------------- */
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void AtomVecMDPD::init()
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{
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AtomVec::init();
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if (strcmp(update->unit_style,"lj") != 0)
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error->all(FLERR,"Atom style mdpd requires lj units");
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}
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/* ----------------------------------------------------------------------
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set local copies of all grow ptrs used by this class, except defaults
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needed in replicate when 2 atom classes exist and it calls pack_restart()
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------------------------------------------------------------------------- */
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void AtomVecMDPD::grow_pointers()
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{
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rho = atom->rho;
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drho = atom->drho;
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vest = atom->vest;
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}
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/* ----------------------------------------------------------------------
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clear extra forces starting at atom N
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nbytes = # of bytes to clear for a per-atom vector
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------------------------------------------------------------------------- */
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void AtomVecMDPD::force_clear(int n, size_t nbytes)
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{
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memset(&drho[n],0,nbytes);
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}
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/* ----------------------------------------------------------------------
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modify what AtomVec::data_atom() just unpacked
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or initialize other atom quantities
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------------------------------------------------------------------------- */
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void AtomVecMDPD::data_atom_post(int ilocal)
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{
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drho[ilocal] = 0.0;
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vest[ilocal][0] = 0.0;
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vest[ilocal][1] = 0.0;
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vest[ilocal][2] = 0.0;
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}
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/* ----------------------------------------------------------------------
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assign an index to named atom property and return index
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return -1 if name is unknown to this atom style
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------------------------------------------------------------------------- */
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int AtomVecMDPD::property_atom(char *name)
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{
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if (strcmp(name,"rho") == 0) return 0;
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if (strcmp(name,"drho") == 0) return 1;
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return -1;
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}
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/* ----------------------------------------------------------------------
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pack per-atom data into buf for ComputePropertyAtom
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index maps to data specific to this atom style
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------------------------------------------------------------------------- */
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void AtomVecMDPD::pack_property_atom(int index, double *buf,
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int nvalues, int groupbit)
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{
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int *mask = atom->mask;
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int nlocal = atom->nlocal;
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int n = 0;
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if (index == 0) {
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) buf[n] = rho[i];
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else buf[n] = 0.0;
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n += nvalues;
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}
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} else if (index == 1) {
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for (int i = 0; i < nlocal; i++) {
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if (mask[i] & groupbit) buf[n] = drho[i];
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else buf[n] = 0.0;
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n += nvalues;
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}
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}
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}
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