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Added tad example

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git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5475 f3b2605a-c512-4ea7-a41b-209d697bcdaa
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athomps
2011-01-05 00:23:34 +00:00
parent 4e99c5022e
commit c69f3aea57
16 changed files with 1597 additions and 128 deletions
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100
src/REPLICA/fix_event_tad.cpp Normal file
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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_tad.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;
/* ---------------------------------------------------------------------- */
FixEventTAD::FixEventTAD(LAMMPS *lmp, int narg, char **arg) :
FixEvent(lmp, narg, arg)
{
if (narg != 3) error->all("Illegal fix event command");
restart_global = 1;
event_number = 0;
event_timestep = update->ntimestep;
tlo = 0.0;
ebarrier = 0.0;
}
/* ---------------------------------------------------------------------- */
FixEventTAD::~FixEventTAD()
{
}
/* ----------------------------------------------------------------------
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
------------------------------------------------------------------------- */
void FixEventTAD::store_event(int timestep)
{
FixEvent::store_event();
event_timestep = timestep;
}
/* ----------------------------------------------------------------------
pack entire state of Fix into one write
------------------------------------------------------------------------- */
void FixEventTAD::write_restart(FILE *fp)
{
int n = 0;
double list[4];
list[n++] = event_number;
list[n++] = event_timestep;
list[n++] = tlo;
list[n++] = ebarrier;
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 FixEventTAD::restart(char *buf)
{
int n = 0;
double *list = (double *) buf;
event_number = static_cast<int> (list[n++]);
event_timestep = static_cast<int> (list[n++]);
tlo = static_cast<double> (list[n++]);
ebarrier = list[n++];
}