96 lines
2.9 KiB
C++
96 lines
2.9 KiB
C++
/* ----------------------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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http://lammps.sandia.gov, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#include <stdlib.h>
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#include <string.h>
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#include "fix_event_hyper.h"
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#include "atom.h"
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#include "update.h"
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#include "domain.h"
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#include "neighbor.h"
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#include "comm.h"
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#include "universe.h"
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#include "memory.h"
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#include "error.h"
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using namespace LAMMPS_NS;
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using namespace FixConst;
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/* ---------------------------------------------------------------------- */
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FixEventHyper::FixEventHyper(LAMMPS *lmp, int narg, char **arg) :
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FixEvent(lmp, narg, arg)
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{
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if (narg != 3) error->all(FLERR,"Illegal fix event command");
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restart_global = 1;
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event_number = 0;
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event_timestep = update->ntimestep;
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clock = 0;
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}
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/* ----------------------------------------------------------------------
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save current atom coords as an event (via call to base class)
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called when an event occurs in some replica
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set event_timestep = when event occurred in a particular replica
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update clock = elapsed time since last event, across all replicas
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------------------------------------------------------------------------- */
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void FixEventHyper::store_event_hyper(bigint ntimestep, int delta_clock)
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{
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store_event();
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event_timestep = ntimestep;
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clock += delta_clock;
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event_number++;
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}
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/* ----------------------------------------------------------------------
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pack entire state of Fix into one write
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------------------------------------------------------------------------- */
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void FixEventHyper::write_restart(FILE *fp)
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{
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int n = 0;
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double list[6];
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list[n++] = event_number;
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list[n++] = event_timestep;
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list[n++] = clock;
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list[n++] = replica_number;
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list[n++] = correlated_event;
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list[n++] = ncoincident;
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if (comm->me == 0) {
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int size = n * sizeof(double);
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fwrite(&size,sizeof(int),1,fp);
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fwrite(list,sizeof(double),n,fp);
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}
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}
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/* ----------------------------------------------------------------------
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use state info from restart file to restart the Fix
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------------------------------------------------------------------------- */
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void FixEventHyper::restart(char *buf)
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{
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int n = 0;
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double *list = (double *) buf;
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event_number = static_cast<int> (list[n++]);
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event_timestep = static_cast<bigint> (list[n++]);
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clock = static_cast<bigint> (list[n++]);
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replica_number = static_cast<int> (list[n++]);
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correlated_event = static_cast<int> (list[n++]);
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ncoincident = static_cast<int> (list[n++]);
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}
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