git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@26 f3b2605a-c512-4ea7-a41b-209d697bcdaa

2006-09-27 19:51:33 +00:00
parent 3422cb245c
commit 222c95507e
536 changed files with 108384 additions and 0 deletions
--- a/src/fix_respa.cpp
+++ b/src/fix_respa.cpp
@ -0,0 +1,118 @@
+/* ----------------------------------------------------------------------
+   LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
+   www.cs.sandia.gov/~sjplimp/lammps.html
+   Steve Plimpton, sjplimp@sandia.gov, Sandia National Laboratories
+
+   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 "fix_respa.h"
+#include "atom.h"
+#include "memory.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+FixRespa::FixRespa(int narg, char **arg) : Fix(narg, arg)
+{
+  // nlevels = # of rRESPA levels
+
+  nlevels = atoi(arg[3]);
+
+  // perform initial allocation of atom-based arrays
+  // register with atom class
+
+  f_level = NULL;
+  grow_arrays(atom->nmax);
+  atom->add_callback(0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixRespa::~FixRespa()
+{
+  // if atom class still exists:
+  // unregister this fix so atom class doesn't invoke it any more
+
+  if (atom) atom->delete_callback(id,0);
+
+  // delete locally stored arrays
+
+  memory->destroy_3d_double_array(f_level);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixRespa::setmask()
+{
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays 
+------------------------------------------------------------------------- */
+
+int FixRespa::memory_usage()
+{
+  int bytes = atom->nmax*nlevels*3 * sizeof(double);
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   allocate local atom-based arrays 
+------------------------------------------------------------------------- */
+
+void FixRespa::grow_arrays(int nmax)
+{
+  f_level = 
+    memory->grow_3d_double_array(f_level,nmax,nlevels,3,"fix_respa:f_level");
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based arrays 
+------------------------------------------------------------------------- */
+
+void FixRespa::copy_arrays(int i, int j)
+{
+  for (int k = 0; k < nlevels; k++) {
+    f_level[j][k][0] = f_level[i][k][0];
+    f_level[j][k][1] = f_level[i][k][1];
+    f_level[j][k][2] = f_level[i][k][2];
+  }
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for exchange with another proc 
+------------------------------------------------------------------------- */
+
+int FixRespa::pack_exchange(int i, double *buf)
+{
+  int m = 0;
+  for (int k = 0; k < nlevels; k++) {
+    buf[m++] = f_level[i][k][0];
+    buf[m++] = f_level[i][k][1];
+    buf[m++] = f_level[i][k][2];
+  }
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based arrays from exchange with another proc 
+------------------------------------------------------------------------- */
+
+int FixRespa::unpack_exchange(int nlocal, double *buf)
+{
+  int m = 0;
+  for (int k = 0; k < nlevels; k++) {
+    f_level[nlocal][k][0] = buf[m++];
+    f_level[nlocal][k][1] = buf[m++];
+    f_level[nlocal][k][2] = buf[m++];
+  }
+  return m;
+}