90 lines
2.8 KiB
C++
90 lines
2.8 KiB
C++
/* ----------------------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://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.
|
|
------------------------------------------------------------------------- */
|
|
|
|
#include "fix_event_hyper.h"
|
|
|
|
#include "comm.h"
|
|
#include "error.h"
|
|
#include "update.h"
|
|
|
|
using namespace LAMMPS_NS;
|
|
using namespace FixConst;
|
|
|
|
/* ---------------------------------------------------------------------- */
|
|
|
|
FixEventHyper::FixEventHyper(LAMMPS *lmp, int narg, char **arg) :
|
|
FixEvent(lmp, narg, arg)
|
|
{
|
|
if (narg != 3) error->all(FLERR,"Illegal fix event command");
|
|
|
|
restart_global = 1;
|
|
|
|
event_number = 0;
|
|
event_timestep = update->ntimestep;
|
|
clock = 0;
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
save current atom coords as an event (via call to base class)
|
|
called when an event occurs in some replica
|
|
set event_timestep = when event occurred in a particular replica
|
|
update clock = elapsed time since last event, across all replicas
|
|
------------------------------------------------------------------------- */
|
|
|
|
void FixEventHyper::store_event_hyper(bigint ntimestep, int delta_clock)
|
|
{
|
|
store_event();
|
|
event_timestep = ntimestep;
|
|
clock += delta_clock;
|
|
event_number++;
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
pack entire state of Fix into one write
|
|
------------------------------------------------------------------------- */
|
|
|
|
void FixEventHyper::write_restart(FILE *fp)
|
|
{
|
|
int n = 0;
|
|
double list[6];
|
|
list[n++] = ubuf(event_number).d;
|
|
list[n++] = ubuf(event_timestep).d;
|
|
list[n++] = ubuf(clock).d;
|
|
list[n++] = ubuf(replica_number).d;
|
|
list[n++] = ubuf(correlated_event).d;
|
|
list[n++] = ubuf(ncoincident).d;
|
|
|
|
if (comm->me == 0) {
|
|
int size = n * sizeof(double);
|
|
fwrite(&size,sizeof(int),1,fp);
|
|
fwrite(list,sizeof(double),n,fp);
|
|
}
|
|
}
|
|
|
|
/* ----------------------------------------------------------------------
|
|
use state info from restart file to restart the Fix
|
|
------------------------------------------------------------------------- */
|
|
|
|
void FixEventHyper::restart(char *buf)
|
|
{
|
|
int n = 0;
|
|
double *list = (double *) buf;
|
|
|
|
event_number = (int) ubuf(list[n++]).i;
|
|
event_timestep = (bigint) ubuf(list[n++]).i;
|
|
clock = (bigint) ubuf(list[n++]).i;
|
|
replica_number = (int) ubuf(list[n++]).i;
|
|
correlated_event = (int) ubuf(list[n++]).i;
|
|
ncoincident = (int) ubuf(list[n++]).i;
|
|
}
|