125 lines
4.5 KiB
C++
125 lines
4.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, 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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#ifndef LMP_NEIGH_REQUEST_H
|
|
#define LMP_NEIGH_REQUEST_H
|
|
|
|
#include "pointers.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class NeighRequest : protected Pointers {
|
|
public:
|
|
int index; // index of which neigh request this is
|
|
void *requestor; // class that made request
|
|
int requestor_instance; // instance of that class (only Fix, Compute, Pair)
|
|
int id; // ID of request as stored by requestor
|
|
// used to track multiple requests from one class
|
|
|
|
// -----------------------------
|
|
// flags set by requesting class for attributes of neighor list they need
|
|
// all must be set appropriately, all have defaults
|
|
// -----------------------------
|
|
|
|
// which class style requests the list
|
|
// one flag is 1, others are 0
|
|
|
|
int pair; // pair is set by default
|
|
int fix;
|
|
int compute;
|
|
int command;
|
|
int neigh;
|
|
|
|
// half/full setting, determines which neighbors appear in list
|
|
// one flag is 1, other is 0
|
|
|
|
int half; // half neigh list (set by default)
|
|
int full; // full neigh list
|
|
|
|
// attribute flags, all are 0 by default
|
|
|
|
int occasional; // how often list is built
|
|
// 0 if needed every reneighboring during run
|
|
// 1 if only occasionally needed by a fix, compute, etc
|
|
|
|
int newton; // which owned/ghost pairs appear in list
|
|
// 0 if use force::newton_pair setting
|
|
// 1 if override with pair newton on
|
|
// 2 if override with pair newton off
|
|
|
|
int ghost; // 1 if includes ghost atom neighbors
|
|
int size; // 1 if pair cutoff set by particle radius
|
|
int history; // 1 if there is also neigh history info (FixNeighHist)
|
|
int granonesided; // 1 if one-sided granular list for
|
|
// sphere/surf interactions
|
|
int respainner; // 1 if need a rRESPA inner list
|
|
int respamiddle; // 1 if need a rRESPA middle list
|
|
int respaouter; // 1 if need a rRESPA outer list
|
|
int bond; // 1 if store bond neighbors instead of atom neighs
|
|
int omp; // set by OPENMP package
|
|
int intel; // set by INTEL package
|
|
int kokkos_host; // set by KOKKOS package
|
|
int kokkos_device;
|
|
int ssa; // set by DPD-REACT package, for Shardlow lists
|
|
int cut; // 1 if use a non-standard cutoff length
|
|
double cutoff; // special cutoff distance for this list
|
|
|
|
// flags set by pair hybrid
|
|
|
|
int skip; // 1 if this list skips atom types from another list
|
|
int *iskip; // iskip[i] if atoms of type I are not in list
|
|
int **ijskip; // ijskip[i][j] if pairs of type I,J are not in list
|
|
|
|
// command_style only set if command = 1
|
|
// allows print_pair_info() to access command name
|
|
|
|
const char *command_style;
|
|
|
|
// -----------------------------
|
|
// flags set by Neighbor class to morph original requests
|
|
// -----------------------------
|
|
|
|
int skiplist; // index of list to skip from
|
|
int off2on; // 1 if this is newton on list, but skips from off list
|
|
|
|
int copy; // 1 if this list copied from another list
|
|
int copylist; // index of list to copy from
|
|
|
|
int halffull; // 1 if half list computed from another full list
|
|
int halffulllist; // index of full list to derive half from
|
|
|
|
int unique; // 1 if this list requires its own
|
|
// NStencil, Nbin class - because of requestor cutoff
|
|
|
|
// -----------------------------
|
|
// internal settings made by Neighbor class
|
|
// -----------------------------
|
|
|
|
int index_bin; // index of NBin class assigned to this request
|
|
int index_stencil; // index of NStencil class assigned to this request
|
|
int index_pair; // index of NPair class assigned to this request
|
|
|
|
// methods
|
|
|
|
NeighRequest(class LAMMPS *);
|
|
~NeighRequest();
|
|
void archive();
|
|
int identical(NeighRequest *);
|
|
int same_skip(NeighRequest *);
|
|
void copy_request(NeighRequest *, int);
|
|
};
|
|
|
|
} // namespace LAMMPS_NS
|
|
|
|
#endif
|