1 /* -*- c++ -*- ----------------------------------------------------------
2    LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
3    https://www.lammps.org/, Sandia National Laboratories
4    Steve Plimpton, sjplimp@sandia.gov
5 
6    Copyright (2003) Sandia Corporation.  Under the terms of Contract
7    DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
8    certain rights in this software.  This software is distributed under
9    the GNU General Public License.
10 
11    See the README file in the top-level LAMMPS directory.
12 ------------------------------------------------------------------------- */
13 
14 #ifndef LMP_SPECIAL_H
15 #define LMP_SPECIAL_H
16 
17 #include "pointers.h"
18 
19 namespace LAMMPS_NS {
20 
21 class Special : protected Pointers {
22  public:
23   Special(class LAMMPS *);
24   ~Special();
25   void build();
26 
27  private:
28   int me, nprocs;
29   int maxall;
30   tagint **onetwo, **onethree, **onefour;
31 
32   // data used by rendezvous callback methods
33 
34   int nrvous;
35   tagint *atomIDs;
36   int *procowner;
37 
38   struct IDRvous {
39     int me;
40     tagint atomID;
41   };
42 
43   struct PairRvous {
44     tagint atomID, partnerID;
45   };
46 
47   // private methods
48 
49   void atom_owners();
50   void onetwo_build_newton();
51   void onetwo_build_newton_off();
52   void onethree_build();
53   void onefour_build();
54 
55   void dedup();
56   void angle_trim();
57   void dihedral_trim();
58   void combine();
59   void fix_alteration();
60   void timer_output(double);
61 
62   // callback functions for rendezvous communication
63 
64   static int rendezvous_ids(int, char *, int &, int *&, char *&, void *);
65   static int rendezvous_pairs(int, char *, int &, int *&, char *&, void *);
66 };
67 
68 }    // namespace LAMMPS_NS
69 
70 #endif
71 
72 /* ERROR/WARNING messages:
73 
74 E: 1-3 bond count is inconsistent
75 
76 An inconsistency was detected when computing the number of 1-3
77 neighbors for each atom.  This likely means something is wrong with
78 the bond topologies you have defined.
79 
80 E: 1-4 bond count is inconsistent
81 
82 An inconsistency was detected when computing the number of 1-4
83 neighbors for each atom.  This likely means something is wrong with
84 the bond topologies you have defined.
85 
86 */
87