181 lines
4.9 KiB
C++
181 lines
4.9 KiB
C++
/* ----------------------------------------------------------------------
|
|
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;
|
|
|
|
// default is pair request
|
|
|
|
pair = 1;
|
|
fix = compute = command = 0;
|
|
|
|
// default is half neighbor list
|
|
|
|
half = 1;
|
|
full = 0;
|
|
gran = granhistory = 0;
|
|
respainner = respamiddle = respaouter = 0;
|
|
half_from_full = 0;
|
|
ghost = 0;
|
|
|
|
// default is use newton_pair setting in force
|
|
|
|
newton = 0;
|
|
|
|
// default is every reneighboring
|
|
|
|
occasional = 0;
|
|
|
|
// default is no auxiliary floating point values
|
|
|
|
dnum = 0;
|
|
|
|
// default is no neighbors of ghosts
|
|
|
|
ghost = 0;
|
|
|
|
// default is no copy or skip
|
|
|
|
copy = 0;
|
|
skip = 0;
|
|
iskip = NULL;
|
|
ijskip = NULL;
|
|
otherlist = -1;
|
|
}
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
NeighRequest::~NeighRequest()
|
|
{
|
|
delete [] iskip;
|
|
memory->destroy(ijskip);
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
compare this request to other request
|
|
return 1 if every variable is same, 0 if different in any way
|
|
------------------------------------------------------------------------- */
|
|
|
|
int NeighRequest::identical(NeighRequest *other)
|
|
{
|
|
int same = 1;
|
|
|
|
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) 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 (occasional != other->occasional) same = 0;
|
|
if (dnum != other->dnum) same = 0;
|
|
if (ghost != other->ghost) same = 0;
|
|
|
|
if (copy != other->copy) same = 0;
|
|
if (same_skip(other) == 0) same = 0;
|
|
if (otherlist != other->otherlist) 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;
|
|
|
|
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;
|
|
}
|