98 lines
3.5 KiB
C++
98 lines
3.5 KiB
C++
/* ----------------------------------------------------------------------
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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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/* ----------------------------------------------------------------------
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Contributing author: James Larentzos (U.S. Army Research Laboratory)
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------------------------------------------------------------------------- */
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#include "atom_vec_dpd.h"
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#include "atom.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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/* ---------------------------------------------------------------------- */
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AtomVecDPD::AtomVecDPD(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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atom->rho_flag = 1;
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atom->dpd_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 = {"rho", "dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew", "duChem"};
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fields_copy = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
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fields_comm = {"dpdTheta", "uCond", "uMech", "uChem"};
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fields_comm_vel = {"dpdTheta", "uCond", "uMech", "uChem"};
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fields_border = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
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fields_border_vel = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
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fields_exchange = {"dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew"};
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fields_restart = {"dpdTheta", "uCond", "uMech", "uChem"};
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fields_create = {"rho", "dpdTheta", "uCond", "uMech", "uChem", "uCG", "uCGnew", "duChem"};
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fields_data_atom = {"id", "type", "dpdTheta", "x"};
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fields_data_vel = {"id", "v"};
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setup_fields();
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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 AtomVecDPD::grow_pointers()
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{
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rho = atom->rho;
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dpdTheta = atom->dpdTheta;
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uCond = atom->uCond;
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uMech = atom->uMech;
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uChem = atom->uChem;
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uCG = atom->uCG;
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uCGnew = atom->uCGnew;
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}
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/* ----------------------------------------------------------------------
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initialize other atom quantities after AtomVec::unpack_restart()
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------------------------------------------------------------------------- */
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void AtomVecDPD::unpack_restart_init(int ilocal)
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{
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uCG[ilocal] = 0.0;
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uCGnew[ilocal] = 0.0;
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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 AtomVecDPD::data_atom_post(int ilocal)
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{
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rho[ilocal] = 0.0;
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uCond[ilocal] = 0.0;
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uMech[ilocal] = 0.0;
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uChem[ilocal] = 0.0;
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uCG[ilocal] = 0.0;
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uCGnew[ilocal] = 0.0;
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if (dpdTheta[ilocal] <= 0.0)
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error->one(FLERR, "Internal temperature theta in Atoms section of data file must be > 0.0");
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}
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