1 /* ----------------------------------------------------------------------
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 #include "imbalance_group.h"
15
16 #include "atom.h"
17 #include "error.h"
18 #include "group.h"
19
20 using namespace LAMMPS_NS;
21
22 /* -------------------------------------------------------------------- */
23
ImbalanceGroup(LAMMPS * lmp)24 ImbalanceGroup::ImbalanceGroup(LAMMPS *lmp) : Imbalance(lmp), id(nullptr), factor(nullptr) {}
25
26 /* -------------------------------------------------------------------- */
27
~ImbalanceGroup()28 ImbalanceGroup::~ImbalanceGroup()
29 {
30 delete[] id;
31 delete[] factor;
32 }
33
34 /* -------------------------------------------------------------------- */
35
options(int narg,char ** arg)36 int ImbalanceGroup::options(int narg, char **arg)
37 {
38 if (narg < 3) error->all(FLERR, "Illegal balance weight command");
39
40 num = utils::inumeric(FLERR, arg[0], false, lmp);
41 if (num < 1) error->all(FLERR, "Illegal balance weight command");
42 if (2 * num + 1 > narg) error->all(FLERR, "Illegal balance weight command");
43
44 id = new int[num];
45 factor = new double[num];
46 for (int i = 0; i < num; ++i) {
47 id[i] = group->find(arg[2 * i + 1]);
48 if (id[i] < 0) error->all(FLERR, "Unknown group in balance weight command: {}", arg[2 * i + 1]);
49 factor[i] = utils::numeric(FLERR, arg[2 * i + 2], false, lmp);
50 if (factor[i] <= 0.0) error->all(FLERR, "Illegal balance weight command");
51 }
52 return 2 * num + 1;
53 }
54
55 /* -------------------------------------------------------------------- */
56
compute(double * weight)57 void ImbalanceGroup::compute(double *weight)
58 {
59 const int *const mask = atom->mask;
60 const int *const bitmask = group->bitmask;
61 const int nlocal = atom->nlocal;
62
63 if (num == 0) return;
64
65 for (int i = 0; i < nlocal; ++i) {
66 const int imask = mask[i];
67 for (int j = 0; j < num; ++j) {
68 if (imask & bitmask[id[j]]) weight[i] *= factor[j];
69 }
70 }
71 }
72
73 /* -------------------------------------------------------------------- */
74
info()75 std::string ImbalanceGroup::info()
76 {
77 std::string mesg = "";
78
79 if (num > 0) {
80 const char *const *const names = group->names;
81
82 mesg += " group weights:";
83 for (int i = 0; i < num; ++i) mesg += fmt::format(" {}={}", names[id[i]], factor[i]);
84 mesg += "\n";
85 }
86 return mesg;
87 }
88