1 // clang-format off
2 /* ----------------------------------------------------------------------
3 LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
4 https://www.lammps.org/, Sandia National Laboratories
5 Steve Plimpton, sjplimp@sandia.gov
6
7 Copyright (2003) Sandia Corporation. Under the terms of Contract
8 DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
9 certain rights in this software. This software is distributed under
10 the GNU General Public License.
11
12 See the README file in the top-level LAMMPS directory.
13 ------------------------------------------------------------------------- */
14
15 /* ----------------------------------------------------------------------
16 Contributing author: Mike Brown (SNL)
17 ------------------------------------------------------------------------- */
18
19 #include "fix_event_tad.h"
20 #include "comm.h"
21 #include "error.h"
22 #include "update.h"
23
24 using namespace LAMMPS_NS;
25 using namespace FixConst;
26
27 /* ---------------------------------------------------------------------- */
28
FixEventTAD(LAMMPS * lmp,int narg,char ** arg)29 FixEventTAD::FixEventTAD(LAMMPS *lmp, int narg, char **arg) :
30 FixEvent(lmp, narg, arg)
31 {
32 if (narg != 3) error->all(FLERR,"Illegal fix event command");
33
34 restart_global = 1;
35
36 event_number = 0;
37 event_timestep = update->ntimestep;
38 tlo = 0.0;
39 ebarrier = 0.0;
40 }
41
42 /* ----------------------------------------------------------------------
43 save current atom coords as an event (via call to base class)
44 called when an event occurs in some replica
45 set event_timestep = when event occurred
46 ------------------------------------------------------------------------- */
47
store_event_tad(bigint ntimestep)48 void FixEventTAD::store_event_tad(bigint ntimestep)
49 {
50 store_event();
51 event_timestep = ntimestep;
52 }
53
54 /* ----------------------------------------------------------------------
55 pack entire state of Fix into one write
56 ------------------------------------------------------------------------- */
57
write_restart(FILE * fp)58 void FixEventTAD::write_restart(FILE *fp)
59 {
60 int n = 0;
61 double list[4];
62 list[n++] = event_number;
63 list[n++] = event_timestep;
64 list[n++] = tlo;
65 list[n++] = ebarrier;
66
67 if (comm->me == 0) {
68 int size = n * sizeof(double);
69 fwrite(&size,sizeof(int),1,fp);
70 fwrite(list,sizeof(double),n,fp);
71 }
72 }
73
74 /* ----------------------------------------------------------------------
75 use state info from restart file to restart the Fix
76 ------------------------------------------------------------------------- */
77
restart(char * buf)78 void FixEventTAD::restart(char *buf)
79 {
80 int n = 0;
81 double *list = (double *) buf;
82
83 event_number = static_cast<int> (list[n++]);
84 event_timestep = static_cast<int> (list[n++]);
85 tlo = list[n++];
86 ebarrier = list[n++];
87 }
88