Homec4science
Diffusion lammps (lammm-master-deprecated) Browse

lammps/src/REPLICA/fix_event_prd.cpp
cee848f94865lammm-master-deprecated

Last Change
Raw File

fix_event_prd.cpp
View Options

/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mike Brown (SNL)
------------------------------------------------------------------------- */
#include "stdlib.h"
#include "string.h"
#include "fix_event_prd.h"
#include "atom.h"
#include "update.h"
#include "domain.h"
#include "neighbor.h"
#include "comm.h"
#include "universe.h"
#include "memory.h"
#include "error.h"
using namespace LAMMPS_NS;
using namespace FixConst;
/* ---------------------------------------------------------------------- */
FixEventPRD::FixEventPRD(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 FixEventPRD::store_event_prd(bigint ntimestep, int delta_clock)
{
store_event();
event_timestep = ntimestep;
clock += delta_clock;
event_number++;
}
/* ----------------------------------------------------------------------
pack entire state of Fix into one write
------------------------------------------------------------------------- */
void FixEventPRD::write_restart(FILE *fp)
{
int n = 0;
double list[6];
list[n++] = event_number;
list[n++] = event_timestep;
list[n++] = clock;
list[n++] = replica_number;
list[n++] = correlated_event;
list[n++] = ncoincident;
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 FixEventPRD::restart(char *buf)
{
int n = 0;
double *list = (double *) buf;
event_number = static_cast<int> (list[n++]);
event_timestep = static_cast<bigint> (list[n++]);
clock = static_cast<bigint> (list[n++]);
replica_number = static_cast<int> (list[n++]);
correlated_event = static_cast<int> (list[n++]);
ncoincident = static_cast<int> (list[n++]);
}
c4science · Help