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_enforce2d.cpp
+++ b/src/fix_enforce2d.cpp
@ -0,0 +1,111 @@
+/* ----------------------------------------------------------------------
+   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 "string.h"
+#include "fix_enforce2d.h"
+#include "atom.h"
+#include "update.h"
+#include "respa.h"
+#include "error.h"
+
+/* ---------------------------------------------------------------------- */
+
+FixEnforce2D::FixEnforce2D(int narg, char **arg) : Fix(narg, arg)
+{
+  if (narg != 3) error->all("Illegal fix enforce2d command");
+}
+
+/* ---------------------------------------------------------------------- */
+
+int FixEnforce2D::setmask()
+{
+  int mask = 0;
+  mask |= POST_FORCE;
+  mask |= POST_FORCE_RESPA;
+  mask |= MIN_POST_FORCE;
+  return mask;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEnforce2D::init()
+{
+  granular = atom->check_style("granular");
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEnforce2D::setup()
+{
+  if (strcmp(update->integrate_style,"verlet") == 0)
+    post_force(1);
+  else {
+    int nlevels_respa = ((Respa *) update->integrate)->nlevels;
+    for (int ilevel = 0; ilevel < nlevels_respa; ilevel++) {
+      ((Respa *) update->integrate)->copy_flevel_f(ilevel);
+      post_force_respa(1,ilevel,0);
+      ((Respa *) update->integrate)->copy_f_flevel(ilevel);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEnforce2D::min_setup()
+{
+  post_force(1);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEnforce2D::post_force(int vflag)
+{
+  double **v = atom->v;
+  double **f = atom->f;
+  int *mask = atom->mask;
+  int nlocal = atom->nlocal;
+
+  for (int i = 0; i < nlocal; i++)
+    if (mask[i] & groupbit) {
+      v[i][2] = 0.0;
+      f[i][2] = 0.0;
+    }
+
+  // for granular systems, zero xy rotational componenets
+
+  if (granular) {
+    double **phiv = atom->phiv;
+    double **phia = atom->phia;
+    for (int i = 0; i < nlocal; i++)
+      if (mask[i] & groupbit) {
+	phiv[i][0] = 0.0;
+	phiv[i][1] = 0.0;
+	phia[i][0] = 0.0;
+	phia[i][1] = 0.0;
+      }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEnforce2D::post_force_respa(int vflag, int ilevel, int iloop)
+{
+  post_force(vflag);
+}
+
+/* ---------------------------------------------------------------------- */
+
+void FixEnforce2D::min_post_force(int vflag)
+{
+  post_force(vflag);
+}