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lammps/src/PRD/fix_event.cpp
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fix_event.cpp
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/* ----------------------------------------------------------------------
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.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;
/* ---------------------------------------------------------------------- */
FixEvent::FixEvent(LAMMPS *lmp, int narg, char **arg) :
Fix(lmp, narg, arg)
{
if (narg != 3) error->all("Illegal fix event command");
restart_global = 1;
// perform initial allocation of atom-based array
// register with Atom class
xevent = NULL;
xold = NULL;
imageold = NULL;
grow_arrays(atom->nmax);
atom->add_callback(0);
event_number = 0;
event_timestep = update->ntimestep;
clock = 0;
}
/* ---------------------------------------------------------------------- */
FixEvent::~FixEvent()
{
// unregister callbacks to this fix from Atom class
atom->delete_callback(id,0);
// delete locally stored array
memory->destroy_2d_double_array(xevent);
memory->destroy_2d_double_array(xold);
memory->sfree(imageold);
}
/* ---------------------------------------------------------------------- */
int FixEvent::setmask()
{
return 0;
}
/* ----------------------------------------------------------------------
save current atom coords as an event
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 FixEvent::store_event(int timestep, int delta_clock)
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++)
domain->unmap(x[i],image[i],xevent[i]);
event_timestep = timestep;
clock += delta_clock;
event_number++;
}
/* ----------------------------------------------------------------------
store state of all atoms
called before quench and subsequent check for event
so can later restore pre-quench state if no event occurs
------------------------------------------------------------------------- */
void FixEvent::store_state()
{
double **x = atom->x;
double **f = atom->f;
int *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
xold[i][0] = x[i][0];
xold[i][1] = x[i][1];
xold[i][2] = x[i][2];
imageold[i] = image[i];
}
}
/* ----------------------------------------------------------------------
restore state of all atoms to pre-quench state
called after no event detected so can continue
------------------------------------------------------------------------- */
void FixEvent::restore_state()
{
double **x = atom->x;
int *image = atom->image;
int nlocal = atom->nlocal;
for (int i = 0; i < nlocal; i++) {
x[i][0] = xold[i][0];
x[i][1] = xold[i][1];
x[i][2] = xold[i][2];
image[i] = imageold[i];
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double FixEvent::memory_usage()
{
double bytes = 6*atom->nmax * sizeof(double);
bytes += atom->nmax*sizeof(int);
return bytes;
}
/* ----------------------------------------------------------------------
allocate atom-based array
------------------------------------------------------------------------- */
void FixEvent::grow_arrays(int nmax)
{
xevent = memory->grow_2d_double_array(xevent,nmax,3,"event:xevent");
xold = memory->grow_2d_double_array(xold,nmax,3,"event:xold");
imageold = (int *)
memory->srealloc(imageold,nmax*sizeof(int),"event:imageold");
// allow compute event to access stored event coords
array_atom = xevent;
}
/* ----------------------------------------------------------------------
copy values within local atom-based array
------------------------------------------------------------------------- */
void FixEvent::copy_arrays(int i, int j)
{
xevent[j][0] = xevent[i][0];
xevent[j][1] = xevent[i][1];
xevent[j][2] = xevent[i][2];
xold[j][0] = xold[i][0];
xold[j][1] = xold[i][1];
xold[j][2] = xold[i][2];
imageold[j] = imageold[i];
}
/* ----------------------------------------------------------------------
pack values in local atom-based array for exchange with another proc
------------------------------------------------------------------------- */
int FixEvent::pack_exchange(int i, double *buf)
{
buf[0] = xevent[i][0];
buf[1] = xevent[i][1];
buf[2] = xevent[i][2];
buf[3] = xold[i][0];
buf[4] = xold[i][1];
buf[5] = xold[i][2];
buf[6] = imageold[i];
return 7;
}
/* ----------------------------------------------------------------------
unpack values in local atom-based array from exchange with another proc
------------------------------------------------------------------------- */
int FixEvent::unpack_exchange(int nlocal, double *buf)
{
xevent[nlocal][0] = buf[0];
xevent[nlocal][1] = buf[1];
xevent[nlocal][2] = buf[2];
xold[nlocal][0] = buf[3];
xold[nlocal][1] = buf[4];
xold[nlocal][2] = buf[5];
imageold[nlocal] = static_cast<int>(buf[6]);
return 7;
}
/* ----------------------------------------------------------------------
pack entire state of Fix into one write
------------------------------------------------------------------------- */
void FixEvent::write_restart(FILE *fp)
{
int n = 0;
double list[5];
list[n++] = event_number;
list[n++] = event_timestep;
list[n++] = clock;
list[n++] = replica_number;
list[n++] = correlated_event;
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 FixEvent::restart(char *buf)
{
int n = 0;
double *list = (double *) buf;
event_number = static_cast<int> (list[n++]);
event_timestep = static_cast<int> (list[n++]);
clock = static_cast<int> (list[n++]);
replica_number = static_cast<int> (list[n++]);
correlated_event = static_cast<int> (list[n++]);
}
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