126 lines
3.8 KiB
C++
126 lines
3.8 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 "fix_read_restart.h"
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#include "atom.h"
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#include "memory.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixReadRestart::FixReadRestart(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg),
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count(nullptr), extra(nullptr)
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{
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nextra = utils::inumeric(FLERR,arg[3],false,lmp);
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int nfix = utils::inumeric(FLERR,arg[4],false,lmp);
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// perform initial allocation of atom-based array
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// register with Atom class
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FixReadRestart::grow_arrays(atom->nmax);
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atom->add_callback(Atom::GROW);
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// extra = copy of atom->extra
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double **atom_extra = atom->extra;
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int nlocal = atom->nlocal;
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int i,j,m;
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for (i = 0; i < nlocal; i++) {
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m = 0;
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for (j = 0; j < nfix; j++) m += static_cast<int> (atom_extra[i][m]);
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count[i] = m;
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for (j = 0; j < m; j++) extra[i][j] = atom_extra[i][j];
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}
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}
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/* ---------------------------------------------------------------------- */
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FixReadRestart::~FixReadRestart()
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{
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// unregister callback to this fix from Atom class
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atom->delete_callback(id,Atom::GROW);
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// delete locally stored arrays
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memory->destroy(count);
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memory->destroy(extra);
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}
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/* ---------------------------------------------------------------------- */
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int FixReadRestart::setmask()
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{
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int mask = 0;
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return mask;
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}
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/* ----------------------------------------------------------------------
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memory usage of local atom-based array
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------------------------------------------------------------------------- */
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double FixReadRestart::memory_usage()
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{
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double bytes = (double)atom->nmax*nextra * sizeof(double);
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bytes += (double)atom->nmax * sizeof(int);
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return bytes;
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}
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/* ----------------------------------------------------------------------
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allocate atom-based array
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------------------------------------------------------------------------- */
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void FixReadRestart::grow_arrays(int nmax)
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{
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memory->grow(count,nmax,"read_restart:count");
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memory->grow(extra,nmax,nextra,"read_restart:extra");
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}
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/* ----------------------------------------------------------------------
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copy values within local atom-based array
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------------------------------------------------------------------------- */
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void FixReadRestart::copy_arrays(int i, int j, int /*delflag*/)
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{
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count[j] = count[i];
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for (int m = 0; m < count[i]; m++) extra[j][m] = extra[i][m];
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}
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/* ----------------------------------------------------------------------
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pack values in local atom-based array for exchange with another proc
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------------------------------------------------------------------------- */
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int FixReadRestart::pack_exchange(int i, double *buf)
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{
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buf[0] = count[i];
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for (int m = 0; m < count[i]; m++) buf[m+1] = extra[i][m];
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return count[i]+1;
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}
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/* ----------------------------------------------------------------------
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unpack values in local atom-based array from exchange with another proc
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------------------------------------------------------------------------- */
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int FixReadRestart::unpack_exchange(int nlocal, double *buf)
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{
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count[nlocal] = static_cast<int> (buf[0]);
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for (int m = 0; m < count[nlocal]; m++) extra[nlocal][m] = buf[m+1];
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return count[nlocal]+1;
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}
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