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neigh_request.cpp
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Sat, Jun 1, 02:54

neigh_request.cpp
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/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, 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 "neigh_request.h"
#include "atom.h"
#include "memory.h"
using namespace LAMMPS_NS;
/* ---------------------------------------------------------------------- */
NeighRequest::NeighRequest(LAMMPS *lmp) : Pointers(lmp)
{
// default ID = 0
id = 0;
unprocessed = 1;
// default is pair request
pair = 1;
fix = compute = command = 0;
// default is half neighbor list
half = 1;
full = 0;
full_cluster = 0;
gran = granhistory = 0;
respainner = respamiddle = respaouter = 0;
half_from_full = 0;
// default is every reneighboring
// default is use newton_pair setting in force
// default is encode special bond flags
// default is no auxiliary floating point values
// default is no neighbors of ghosts
// default is no CUDA neighbor list build
// default is no multi-threaded neighbor list build
// default is no Kokkos neighbor list build
occasional = 0;
newton = 0;
special = 1;
dnum = 0;
ghost = 0;
cudable = 0;
omp = 0;
kokkos_host = kokkos_device = 0;
// default is no copy or skip
copy = 0;
skip = 0;
iskip = NULL;
ijskip = NULL;
otherlist = -1;
}
/* ---------------------------------------------------------------------- */
NeighRequest::~NeighRequest()
{
delete [] iskip;
memory->destroy(ijskip);
}
/* ----------------------------------------------------------------------
archive request params that Neighbor may change after call to identical()
------------------------------------------------------------------------- */
void NeighRequest::archive()
{
half_original = half;
half_from_full_original = half_from_full;
copy_original = copy;
otherlist_original = otherlist;
}
/* ----------------------------------------------------------------------
compare this request to other request
identical means all params set by requester are the same
compare to original values in other if Neighbor may have changed them
return 1 if identical, 0 if not
------------------------------------------------------------------------- */
int NeighRequest::identical(NeighRequest *other)
{
int same = 1;
// set same = 0 if old list was never processed
if (other->unprocessed) same = 0;
if (requestor != other->requestor) same = 0;
if (id != other->id) same = 0;
if (pair != other->pair) same = 0;
if (fix != other->fix) same = 0;
if (compute != other->compute) same = 0;
if (command != other->command) same = 0;
if (half != other->half_original) same = 0;
if (full != other->full) same = 0;
if (gran != other->gran) same = 0;
if (granhistory != other->granhistory) same = 0;
if (respainner != other->respainner) same = 0;
if (respamiddle != other->respamiddle) same = 0;
if (respaouter != other->respaouter) same = 0;
if (half_from_full != other->half_from_full_original) same = 0;
if (newton != other->newton) same = 0;
if (occasional != other->occasional) same = 0;
if (special != other->special) same = 0;
if (dnum != other->dnum) same = 0;
if (ghost != other->ghost) same = 0;
if (cudable != other->cudable) same = 0;
if (omp != other->omp) same = 0;
if (copy != other->copy_original) same = 0;
if (same_skip(other) == 0) same = 0;
if (otherlist != other->otherlist_original) same = 0;
return same;
}
/* ----------------------------------------------------------------------
compare kind of this request to other request
return 1 if same, 0 if different
------------------------------------------------------------------------- */
int NeighRequest::same_kind(NeighRequest *other)
{
int same = 1;
if (half != other->half) same = 0;
if (full != other->full) same = 0;
if (gran != other->gran) same = 0;
if (granhistory != other->granhistory) same = 0;
if (respainner != other->respainner) same = 0;
if (respamiddle != other->respamiddle) same = 0;
if (respaouter != other->respaouter) same = 0;
if (half_from_full != other->half_from_full) same = 0;
if (newton != other->newton) same = 0;
if (ghost != other->ghost) same = 0;
if (cudable != other->cudable) same = 0;
if (omp != other->omp) same = 0;
return same;
}
/* ----------------------------------------------------------------------
compare skip attributes of this request to other request
return 1 if same, 0 if different
------------------------------------------------------------------------- */
int NeighRequest::same_skip(NeighRequest *other)
{
int i,j;
int same = 1;
if (skip != other->skip) same = 0;
if (skip && other->skip) {
int ntypes = atom->ntypes;
for (i = 1; i <= ntypes; i++)
if (iskip[i] != other->iskip[i]) same = 0;
for (i = 1; i <= ntypes; i++)
for (j = 1; j <= ntypes; j++)
if (ijskip[i][j] != other->ijskip[i][j]) same = 0;
}
return same;
}
/* ----------------------------------------------------------------------
set kind and other values of this request to that of other request
------------------------------------------------------------------------- */
void NeighRequest::copy_request(NeighRequest *other)
{
half = 0;
if (other->half) half = 1;
if (other->full) full = 1;
if (other->gran) gran = 1;
if (other->granhistory) granhistory = 1;
if (other->respainner) respainner = 1;
if (other->respamiddle) respamiddle = 1;
if (other->respaouter) respaouter = 1;
if (other->half_from_full) half_from_full = 1;
newton = other->newton;
dnum = other->dnum;
ghost = other->ghost;
cudable = other->cudable;
omp = other->omp;
}

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