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/* -*- 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.
------------------------------------------------------------------------- */
#ifndef LMP_NEIGH_LIST_H
#define LMP_NEIGH_LIST_H
#include "pointers.h"
namespace LAMMPS_NS {
class NeighList : protected Pointers {
public:
int index; // index of which neigh list this is
// also indexes the request it came from
// and the npair list of NPair classes
int bin_method; // 0 if no binning, else 1-N index into binnames
int stencil_method; // 0 if no stencil, else 1-N index into stencilnames
int pair_method; // 0 if no pair, else 1-N index into pairnames
// settings from NeighRequest
int occasional; // 0 if build every reneighbor, 1 if not
int ghost; // 1 if list stores neighbors of ghosts
int ssa; // 1 if list stores Shardlow data
int history; // 1 if there is neigh history (FixNeighHist)
int respaouter; // 1 if list is a rRespa outer list
int respamiddle; // 1 if there is also a rRespa middle list
int respainner; // 1 if there is also a rRespa inner list
int copy; // 1 if this list is copied from another list
int copymode; // 1 if this is a Kokkos on-device copy
// data structs to store neighbor pairs I,J and associated values
int inum; // # of I atoms neighbors are stored for
int gnum; // # of ghost atoms neighbors are stored for
int *ilist; // local indices of I atoms
int *numneigh; // # of J neighbors for each I atom
int **firstneigh; // ptr to 1st J int value of each I atom
int maxatom; // size of allocated per-atom arrays
int pgsize; // size of each page
int oneatom; // max size for one atom
MyPage<int> *ipage; // pages of neighbor indices
// data structs to store rRESPA neighbor pairs I,J and associated values
int inum_inner; // # of I atoms neighbors are stored for
int gnum_inner; // # of ghost atoms neighbors are stored for
int *ilist_inner; // local indices of I atoms
int *numneigh_inner; // # of J neighbors for each I atom
int **firstneigh_inner; // ptr to 1st J int value of each I atom
int inum_middle; // # of I atoms neighbors are stored for
int gnum_middle; // # of ghost atoms neighbors are stored for
int *ilist_middle; // local indices of I atoms
int *numneigh_middle; // # of J neighbors for each I atom
int **firstneigh_middle; // ptr to 1st J int value of each I atom
MyPage<int> *ipage_inner; // pages of neighbor indices for inner
MyPage<int> *ipage_middle; // pages of neighbor indices for middle
// atom types to skip when building list
// copied info from corresponding request into realloced vec/array
int *iskip; // iskip[i] = 1 if atoms of type I are not in list
int **ijskip; // ijskip[i][j] = 1 if pairs of type I,J are not in list
// settings and pointers for related neighbor lists and fixes
NeighList *listcopy; // me = copy list, point to list I copy from
NeighList *listskip; // me = skip list, point to list I skip from
NeighList *listfull; // me = half list, point to full I derive from
class Fix *fix_bond; // fix that stores bond info
// Kokkos package
int kokkos; // 1 if list stores Kokkos data
ExecutionSpace execution_space;
// USER-DPD package and Shardlow Splitting Algorithm (SSA) support
class NPair *np; // ptr to NPair instance I depend on
// methods
NeighList(class LAMMPS *);
virtual ~NeighList();
void post_constructor(class NeighRequest *);
void setup_pages(int, int); // setup page data structures
void grow(int,int); // grow all data structs
void print_attributes(); // debug routine
int get_maxlocal() {return maxatom;}
bigint memory_usage();
};
}
#endif