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_minimize.cpp
+++ b/src/fix_minimize.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 "fix_minimize.h"
+#include "atom.h"
+#include "memory.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+FixMinimize::FixMinimize(int narg, char **arg) : Fix(narg, arg)
+{
+  // perform initial allocation of atom-based arrays
+  // register with atom class
+
+  gradient = NULL;
+  searchdir = NULL;
+  grow_arrays(atom->nmax);
+  atom->add_callback(0);
+}
+
+/* ---------------------------------------------------------------------- */
+
+FixMinimize::~FixMinimize()
+{
+  // 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_2d_double_array(gradient);
+  memory->destroy_2d_double_array(searchdir);
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixMinimize::setmask()
+{
+  return 0;
+}
+
+/* ----------------------------------------------------------------------
+   memory usage of local atom-based arrays 
+------------------------------------------------------------------------- */
+
+int FixMinimize::memory_usage()
+{
+  int bytes = 2 * atom->nmax*3 * sizeof(double);
+  return bytes;
+}
+
+/* ----------------------------------------------------------------------
+   allocate local atom-based arrays 
+------------------------------------------------------------------------- */
+
+void FixMinimize::grow_arrays(int nmax)
+{
+  gradient =
+    memory->grow_2d_double_array(gradient,nmax,3,"fix_minimize:gradient");
+  searchdir =
+    memory->grow_2d_double_array(searchdir,nmax,3,"fix_minimize:searchdir");
+}
+
+/* ----------------------------------------------------------------------
+   copy values within local atom-based arrays 
+------------------------------------------------------------------------- */
+
+void FixMinimize::copy_arrays(int i, int j)
+{
+  gradient[j][0] = gradient[i][0];
+  gradient[j][1] = gradient[i][1];
+  gradient[j][2] = gradient[i][2];
+  searchdir[j][0] = searchdir[i][0];
+  searchdir[j][1] = searchdir[i][1];
+  searchdir[j][2] = searchdir[i][2];
+}
+
+/* ----------------------------------------------------------------------
+   pack values in local atom-based arrays for exchange with another proc 
+------------------------------------------------------------------------- */
+
+int FixMinimize::pack_exchange(int i, double *buf)
+{
+  buf[0] = gradient[i][0]; 
+  buf[1] = gradient[i][1]; 
+  buf[2] = gradient[i][2]; 
+  buf[3] = searchdir[i][0]; 
+  buf[4] = searchdir[i][1]; 
+  buf[5] = searchdir[i][2]; 
+  return 6;
+}
+
+/* ----------------------------------------------------------------------
+   unpack values in local atom-based arrays from exchange with another proc 
+------------------------------------------------------------------------- */
+
+int FixMinimize::unpack_exchange(int nlocal, double *buf)
+{
+  gradient[nlocal][0] = buf[0];
+  gradient[nlocal][1] = buf[1];
+  gradient[nlocal][2] = buf[2];
+  searchdir[nlocal][0] = buf[3];
+  searchdir[nlocal][1] = buf[4];
+  searchdir[nlocal][2] = buf[5];
+  return 6;
+}