125 lines
3.3 KiB
C++
125 lines
3.3 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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LAMMPS development team: developers@lammps.org
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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_store_local.h"
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#include "atom.h"
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#include "error.h"
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#include "memory.h"
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#include "update.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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static constexpr int DELTA = 1024;
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/* ---------------------------------------------------------------------- */
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FixStoreLocal::FixStoreLocal(LAMMPS *lmp, int narg, char **arg) :
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Fix(lmp, narg, arg), nvalues(0), vector(nullptr), array(nullptr)
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{
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if (narg != 5) error->all(FLERR, "Illegal fix STORE/LOCAL command");
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local_flag = 1;
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nreset = utils::inumeric(FLERR, arg[3], false, lmp);
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if (nreset <= 0) error->all(FLERR, "Illegal fix STORE/LOCAL command");
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local_freq = nreset;
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nvalues = utils::inumeric(FLERR, arg[4], false, lmp);
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if (nvalues <= 0) error->all(FLERR, "Illegal fix STORE/LOCAL command");
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if (nvalues == 1)
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size_local_cols = 0;
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else
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size_local_cols = nvalues;
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size_local_rows = 0;
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vector = nullptr;
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array = nullptr;
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nmax = 0;
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ncount = 0;
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}
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/* ---------------------------------------------------------------------- */
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FixStoreLocal::~FixStoreLocal()
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{
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memory->destroy(vector);
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memory->destroy(array);
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}
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/* ---------------------------------------------------------------------- */
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int FixStoreLocal::setmask()
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{
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int mask = 0;
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mask |= POST_FORCE;
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return mask;
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreLocal::add_data(double *input_data, int i, int j)
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{
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int *mask = atom->mask;
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if (!(mask[i] & groupbit)) return;
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if (!(mask[j] & groupbit)) return;
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if (ncount >= nmax) reallocate(ncount);
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// fill vector or array with local values
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if (nvalues == 1) {
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vector[ncount] = input_data[0];
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} else {
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for (int n = 0; n < nvalues; n++) array[ncount][n] = input_data[n];
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}
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ncount += 1;
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreLocal::post_force(int /*vflag*/)
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{
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if (update->ntimestep % nreset == 0) {
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size_local_rows = ncount;
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ncount = 0;
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}
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}
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/* ---------------------------------------------------------------------- */
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void FixStoreLocal::reallocate(int n)
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{
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// grow vector or array
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while (nmax <= n) nmax += DELTA;
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if (nvalues == 1) {
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memory->grow(vector, nmax, "fix_store_local:vector");
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vector_local = vector;
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} else {
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memory->grow(array, nmax, nvalues, "fix_store_local:array");
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array_local = array;
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}
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}
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/* ----------------------------------------------------------------------
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memory usage of local data
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------------------------------------------------------------------------- */
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double FixStoreLocal::memory_usage()
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{
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double bytes = (double) nmax * (double) nvalues * sizeof(double);
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return bytes;
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}
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