1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
55
56
57
58
59
60
61
62
63
64
65
66
67
68
69
70
71
72
73
74
75
76
77
78
79
80
81
82
83
84
85
86
87
88
89
90
91
92
93
94
95
96
97
98
99
100
101
102
103
104
105
106
107
108
109
110
111
112
113
114
115
116
117
118
119
120
121
122
123
124
/* -*- 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_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 USER-OMP package
int intel; // set by USER-INTEL package
int kokkos_host; // set by KOKKOS package
int kokkos_device;
int ssa; // set by USER-DPD 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);
};
}
#endif