global/local hyperdynamics src and doc files

src/REPLICA/fix_event_hyper.cpp

@@ -0,0 +1,95 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#include <stdlib.h>
+#include <string.h>
+#include "fix_event_hyper.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;
+
+/* ---------------------------------------------------------------------- */
+
+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++] = 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 FixEventHyper::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++]);
+}