From 8be0384eaba39510df3be8116d2c1b3f4eca4180 Mon Sep 17 00:00:00 2001
From: sjplimp <sjplimp@f3b2605a-c512-4ea7-a41b-209d697bcdaa>
Date: Fri, 1 Feb 2013 00:39:50 +0000
Subject: [PATCH] git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@9372
 f3b2605a-c512-4ea7-a41b-209d697bcdaa

---
 src/atom_vec_body.cpp | 1409 +++++++++++++++++++++++++++++++++++++++++
 src/atom_vec_body.h   |  147 +++++
 2 files changed, 1556 insertions(+)
 create mode 100644 src/atom_vec_body.cpp
 create mode 100644 src/atom_vec_body.h

diff --git a/src/atom_vec_body.cpp b/src/atom_vec_body.cpp
new file mode 100644
index 0000000000..af955bad4c
--- /dev/null
+++ b/src/atom_vec_body.cpp
@@ -0,0 +1,1409 @@
+/* ----------------------------------------------------------------------
+   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 "math.h"
+#include "stdlib.h"
+#include "string.h"
+#include "atom_vec_body.h"
+#include "style_body.h"
+#include "body.h"
+#include "atom.h"
+#include "comm.h"
+#include "domain.h"
+#include "modify.h"
+#include "force.h"
+#include "fix.h"
+#include "memory.h"
+#include "error.h"
+
+using namespace LAMMPS_NS;
+
+#define DELTA 10000
+#define DELTA_BONUS 10000
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecBody::AtomVecBody(LAMMPS *lmp) : AtomVec(lmp)
+{
+  molecular = 0;
+
+  // size_forward and size_border set in settings(), via Body class
+
+  comm_x_only = comm_f_only = 0;
+  size_forward = 0;
+  size_reverse = 6;
+  size_border = 0;
+  size_velocity = 6;
+  size_data_atom = 7;
+  size_data_vel = 7;
+  xcol_data = 5;
+
+  atom->body_flag = 1;
+  atom->rmass_flag = 1;
+  atom->angmom_flag = atom->torque_flag = 1;
+
+  nlocal_bonus = nghost_bonus = nmax_bonus = 0;
+  bonus = NULL;
+
+  bptr = NULL;
+
+  nargcopy = 0;
+  argcopy = NULL;
+  copyflag = 1;
+
+  if (sizeof(double) == sizeof(int)) intdoubleratio = 1;
+  else if (sizeof(double) == 2*sizeof(int)) intdoubleratio = 2;
+  else error->all(FLERR,"Internal error in atom_style body");
+}
+
+/* ---------------------------------------------------------------------- */
+
+AtomVecBody::~AtomVecBody()
+{
+  int nall = nlocal_bonus + nghost_bonus;
+  for (int i = 0; i < nall; i++) {
+    memory->destroy(bonus[i].ivalue);
+    memory->destroy(bonus[i].dvalue);
+  }
+  memory->sfree(bonus);
+
+  delete bptr;
+
+  for (int i = 0; i < nargcopy; i++) delete [] argcopy[i];
+  delete [] argcopy;
+}
+
+/* ----------------------------------------------------------------------
+   process additional args
+   instantiate Body class
+   set size_forward and size_border to max sizes
+------------------------------------------------------------------------- */
+
+void AtomVecBody::settings(int narg, char **arg)
+{
+  if (narg < 1) error->all(FLERR,"Invalid atom_style body command");
+
+  if (0) bptr = NULL;
+
+#define BODY_CLASS
+#define BodyStyle(key,Class) \
+  else if (strcmp(arg[0],#key) == 0) bptr = new Class(lmp,narg,arg);
+#include "style_body.h"
+#undef BodyStyle
+#undef BODY_CLASS
+
+  else error->all(FLERR,"Invalid body style");
+
+  bptr->avec = this;
+
+  // max size of forward/border comm
+  // 7,16 are packed in pack_comm/pack_border
+  // bptr values = max number of additional ivalues/dvalues from Body class
+
+  size_forward = 7 + bptr->size_forward;
+  size_border = 16 + bptr->size_border;
+
+  // make copy of args if called externally, so can write to restart file
+  // make no copy of args if called from read_restart()
+
+  if (copyflag) {
+    nargcopy = narg;
+    argcopy = new char*[nargcopy];
+    for (int i = 0; i < nargcopy; i++) {
+      int n = strlen(arg[i]) + 1;
+      argcopy[i] = new char[n];
+      strcpy(argcopy[i],arg[i]);
+    }
+  }
+}
+
+/* ----------------------------------------------------------------------
+   grow atom arrays
+   n = 0 grows arrays by DELTA
+   n > 0 allocates arrays to size n
+------------------------------------------------------------------------- */
+
+void AtomVecBody::grow(int n)
+{
+  if (n == 0) nmax += DELTA;
+  else nmax = n;
+  atom->nmax = nmax;
+  if (nmax < 0 || nmax > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  tag = memory->grow(atom->tag,nmax,"atom:tag");
+  type = memory->grow(atom->type,nmax,"atom:type");
+  mask = memory->grow(atom->mask,nmax,"atom:mask");
+  image = memory->grow(atom->image,nmax,"atom:image");
+  x = memory->grow(atom->x,nmax,3,"atom:x");
+  v = memory->grow(atom->v,nmax,3,"atom:v");
+  f = memory->grow(atom->f,nmax*comm->nthreads,3,"atom:f");
+
+  rmass = memory->grow(atom->rmass,nmax,"atom:rmass");
+  angmom = memory->grow(atom->angmom,nmax,3,"atom:angmom");
+  torque = memory->grow(atom->torque,nmax*comm->nthreads,3,"atom:torque");
+  body = memory->grow(atom->body,nmax,"atom:body");
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->grow_arrays(nmax);
+}
+
+/* ----------------------------------------------------------------------
+   reset local array ptrs
+------------------------------------------------------------------------- */
+
+void AtomVecBody::grow_reset()
+{
+  tag = atom->tag; type = atom->type;
+  mask = atom->mask; image = atom->image;
+  x = atom->x; v = atom->v; f = atom->f;
+  rmass = atom->rmass; angmom = atom->angmom; torque = atom->torque;
+  body = atom->body;
+}
+
+/* ----------------------------------------------------------------------
+   grow bonus data structure
+------------------------------------------------------------------------- */
+
+void AtomVecBody::grow_bonus()
+{
+  nmax_bonus += DELTA_BONUS;
+  if (nmax_bonus < 0 || nmax_bonus > MAXSMALLINT)
+    error->one(FLERR,"Per-processor system is too big");
+
+  bonus = (Bonus *) memory->srealloc(bonus,nmax_bonus*sizeof(Bonus),
+                                     "atom:bonus");
+}
+
+/* ----------------------------------------------------------------------
+   copy atom I info to atom J
+   if delflag and atom J has bonus data, then delete it
+------------------------------------------------------------------------- */
+
+void AtomVecBody::copy(int i, int j, int delflag)
+{
+  tag[j] = tag[i];
+  type[j] = type[i];
+  mask[j] = mask[i];
+  image[j] = image[i];
+  x[j][0] = x[i][0];
+  x[j][1] = x[i][1];
+  x[j][2] = x[i][2];
+  v[j][0] = v[i][0];
+  v[j][1] = v[i][1];
+  v[j][2] = v[i][2];
+
+  rmass[j] = rmass[i];
+  angmom[j][0] = angmom[i][0];
+  angmom[j][1] = angmom[i][1];
+  angmom[j][2] = angmom[i][2];
+
+  // if deleting atom J via delflag and J has bonus data, then delete it
+
+  if (delflag && body[j] >= 0) {
+    memory->destroy(bonus[body[j]].ivalue);
+    memory->destroy(bonus[body[j]].dvalue);
+    copy_bonus(nlocal_bonus-1,body[j]);
+    nlocal_bonus--;
+  }
+
+  // if atom I has bonus data, reset I's bonus.ilocal to loc J
+
+  if (body[i] >= 0) bonus[body[i]].ilocal = j;
+  body[j] = body[i];
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      modify->fix[atom->extra_grow[iextra]]->copy_arrays(i,j);
+}
+
+/* ----------------------------------------------------------------------
+   copy bonus data from I to J, effectively deleting the J entry
+   insure index pointers between per-atom and bonus data are updated
+------------------------------------------------------------------------- */
+
+void AtomVecBody::copy_bonus(int i, int j)
+{
+  memcpy(&bonus[j],&bonus[i],sizeof(Bonus));
+  body[bonus[j].ilocal] = j;
+}
+
+/* ----------------------------------------------------------------------
+   clear ghost info in bonus data
+   called before ghosts are recommunicated in comm and irregular
+------------------------------------------------------------------------- */
+
+void AtomVecBody::clear_bonus()
+{
+  int nall = nlocal_bonus + nghost_bonus;
+  for (int i = nlocal_bonus; i < nall; i++) {
+    memory->destroy(bonus[i].ivalue);
+    memory->destroy(bonus[i].dvalue);
+  }
+  nghost_bonus = 0;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_comm(int n, int *list, double *buf,
+                          int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+  double *quat;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      if (body[j] >= 0) {
+        quat = bonus[body[j]].quat;
+        buf[m++] = quat[0];
+        buf[m++] = quat[1];
+        buf[m++] = quat[2];
+        buf[m++] = quat[3];
+        m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
+      }
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      if (body[j] >= 0) {
+        quat = bonus[body[j]].quat;
+        buf[m++] = quat[0];
+        buf[m++] = quat[1];
+        buf[m++] = quat[2];
+        buf[m++] = quat[3];
+        m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
+      }
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_comm_vel(int n, int *list, double *buf,
+                              int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+  double *quat;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      if (body[j] >= 0) {
+        quat = bonus[body[j]].quat;
+        buf[m++] = quat[0];
+        buf[m++] = quat[1];
+        buf[m++] = quat[2];
+        buf[m++] = quat[3];
+        m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
+      }
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = angmom[j][0];
+      buf[m++] = angmom[j][1];
+      buf[m++] = angmom[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0]*domain->xprd + pbc[5]*domain->xy + pbc[4]*domain->xz;
+      dy = pbc[1]*domain->yprd + pbc[3]*domain->yz;
+      dz = pbc[2]*domain->zprd;
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        if (body[j] >= 0) {
+          quat = bonus[body[j]].quat;
+          buf[m++] = quat[0];
+          buf[m++] = quat[1];
+          buf[m++] = quat[2];
+          buf[m++] = quat[3];
+          m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
+        }
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = angmom[j][0];
+        buf[m++] = angmom[j][1];
+        buf[m++] = angmom[j][2];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        if (body[j] >= 0) {
+          quat = bonus[body[j]].quat;
+          buf[m++] = quat[0];
+          buf[m++] = quat[1];
+          buf[m++] = quat[2];
+          buf[m++] = quat[3];
+          m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
+        }
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        buf[m++] = angmom[j][0];
+        buf[m++] = angmom[j][1];
+        buf[m++] = angmom[j][2];
+      }
+    }
+  }
+
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_comm_hybrid(int n, int *list, double *buf)
+{
+  int i,j,m;
+  double *quat;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    if (body[j] >= 0) {
+      quat = bonus[body[j]].quat;
+      buf[m++] = quat[0];
+      buf[m++] = quat[1];
+      buf[m++] = quat[2];
+      buf[m++] = quat[3];
+      m += bptr->pack_comm_body(&bonus[body[j]],&buf[m]);
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecBody::unpack_comm(int n, int first, double *buf)
+{
+  int i,m,last;
+  double *quat;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    if (body[i] >= 0) {
+      quat = bonus[body[i]].quat;
+      quat[0] = buf[m++];
+      quat[1] = buf[m++];
+      quat[2] = buf[m++];
+      quat[3] = buf[m++];
+      m += bptr->unpack_comm_body(&bonus[body[i]],&buf[m]);
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecBody::unpack_comm_vel(int n, int first, double *buf)
+{
+  int i,m,last;
+  double *quat;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    if (body[i] >= 0) {
+      quat = bonus[body[i]].quat;
+      quat[0] = buf[m++];
+      quat[1] = buf[m++];
+      quat[2] = buf[m++];
+      quat[3] = buf[m++];
+      m += bptr->unpack_comm_body(&bonus[body[i]],&buf[m]);
+    }
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    angmom[i][0] = buf[m++];
+    angmom[i][1] = buf[m++];
+    angmom[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::unpack_comm_hybrid(int n, int first, double *buf)
+{
+  int i,m,last;
+  double *quat;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++)
+    if (body[i] >= 0) {
+      quat = bonus[body[i]].quat;
+      quat[0] = buf[m++];
+      quat[1] = buf[m++];
+      quat[2] = buf[m++];
+      quat[3] = buf[m++];
+      m += bptr->unpack_comm_body(&bonus[body[i]],&buf[m]);
+    }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_reverse(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = f[i][0];
+    buf[m++] = f[i][1];
+    buf[m++] = f[i][2];
+    buf[m++] = torque[i][0];
+    buf[m++] = torque[i][1];
+    buf[m++] = torque[i][2];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_reverse_hybrid(int n, int first, double *buf)
+{
+  int i,m,last;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    buf[m++] = torque[i][0];
+    buf[m++] = torque[i][1];
+    buf[m++] = torque[i][2];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecBody::unpack_reverse(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    f[j][0] += buf[m++];
+    f[j][1] += buf[m++];
+    f[j][2] += buf[m++];
+    torque[j][0] += buf[m++];
+    torque[j][1] += buf[m++];
+    torque[j][2] += buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::unpack_reverse_hybrid(int n, int *list, double *buf)
+{
+  int i,j,m;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    torque[j][0] += buf[m++];
+    torque[j][1] += buf[m++];
+    torque[j][2] += buf[m++];
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_border(int n, int *list, double *buf,
+                            int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz;
+  double *quat,*c1,*c2,*c3,*inertia;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = tag[j];
+      buf[m++] = type[j];
+      buf[m++] = mask[j];
+      if (body[j] < 0) buf[m++] = 0;
+      else {
+        buf[m++] = 1;
+        quat = bonus[body[j]].quat;
+        inertia = bonus[body[j]].inertia;
+        buf[m++] = quat[0];
+        buf[m++] = quat[1];
+        buf[m++] = quat[2];
+        buf[m++] = quat[3];
+        buf[m++] = inertia[0];
+        buf[m++] = inertia[1];
+        buf[m++] = inertia[2];
+        buf[m++] = bonus[body[j]].ninteger;
+        buf[m++] = bonus[body[j]].ndouble;
+        m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
+      }
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0] + dx;
+      buf[m++] = x[j][1] + dy;
+      buf[m++] = x[j][2] + dz;
+      buf[m++] = tag[j];
+      buf[m++] = type[j];
+      buf[m++] = mask[j];
+      if (body[j] < 0) buf[m++] = 0;
+      else {
+        buf[m++] = 1;
+        quat = bonus[body[j]].quat;
+        inertia = bonus[body[j]].inertia;
+        buf[m++] = quat[0];
+        buf[m++] = quat[1];
+        buf[m++] = quat[2];
+        buf[m++] = quat[3];
+        buf[m++] = inertia[0];
+        buf[m++] = inertia[1];
+        buf[m++] = inertia[2];
+        buf[m++] = bonus[body[j]].ninteger;
+        buf[m++] = bonus[body[j]].ndouble;
+        m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_border_vel(int n, int *list, double *buf,
+                                int pbc_flag, int *pbc)
+{
+  int i,j,m;
+  double dx,dy,dz,dvx,dvy,dvz;
+  double *quat,*c1,*c2,*c3,*inertia;
+
+  m = 0;
+  if (pbc_flag == 0) {
+    for (i = 0; i < n; i++) {
+      j = list[i];
+      buf[m++] = x[j][0];
+      buf[m++] = x[j][1];
+      buf[m++] = x[j][2];
+      buf[m++] = tag[j];
+      buf[m++] = type[j];
+      buf[m++] = mask[j];
+      if (body[j] < 0) buf[m++] = 0;
+      else {
+        buf[m++] = 1;
+        quat = bonus[body[j]].quat;
+        inertia = bonus[body[j]].inertia;
+        buf[m++] = quat[0];
+        buf[m++] = quat[1];
+        buf[m++] = quat[2];
+        buf[m++] = quat[3];
+        buf[m++] = inertia[0];
+        buf[m++] = inertia[1];
+        buf[m++] = inertia[2];
+        buf[m++] = bonus[body[j]].ninteger;
+        buf[m++] = bonus[body[j]].ndouble;
+        m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
+      }
+      buf[m++] = v[j][0];
+      buf[m++] = v[j][1];
+      buf[m++] = v[j][2];
+      buf[m++] = angmom[j][0];
+      buf[m++] = angmom[j][1];
+      buf[m++] = angmom[j][2];
+    }
+  } else {
+    if (domain->triclinic == 0) {
+      dx = pbc[0]*domain->xprd;
+      dy = pbc[1]*domain->yprd;
+      dz = pbc[2]*domain->zprd;
+    } else {
+      dx = pbc[0];
+      dy = pbc[1];
+      dz = pbc[2];
+    }
+    if (!deform_vremap) {
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = tag[j];
+        buf[m++] = type[j];
+        buf[m++] = mask[j];
+        if (body[j] < 0) buf[m++] = 0;
+        else {
+          buf[m++] = 1;
+          quat = bonus[body[j]].quat;
+          inertia = bonus[body[j]].inertia;
+          buf[m++] = quat[0];
+          buf[m++] = quat[1];
+          buf[m++] = quat[2];
+          buf[m++] = quat[3];
+          buf[m++] = inertia[0];
+          buf[m++] = inertia[1];
+          buf[m++] = inertia[2];
+          buf[m++] = bonus[body[j]].ninteger;
+          buf[m++] = bonus[body[j]].ndouble;
+          m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
+        }
+        buf[m++] = v[j][0];
+        buf[m++] = v[j][1];
+        buf[m++] = v[j][2];
+        buf[m++] = angmom[j][0];
+        buf[m++] = angmom[j][1];
+        buf[m++] = angmom[j][2];
+      }
+    } else {
+      dvx = pbc[0]*h_rate[0] + pbc[5]*h_rate[5] + pbc[4]*h_rate[4];
+      dvy = pbc[1]*h_rate[1] + pbc[3]*h_rate[3];
+      dvz = pbc[2]*h_rate[2];
+      for (i = 0; i < n; i++) {
+        j = list[i];
+        buf[m++] = x[j][0] + dx;
+        buf[m++] = x[j][1] + dy;
+        buf[m++] = x[j][2] + dz;
+        buf[m++] = tag[j];
+        buf[m++] = type[j];
+        buf[m++] = mask[j];
+        if (body[j] < 0) buf[m++] = 0;
+        else {
+          buf[m++] = 1;
+          quat = bonus[body[j]].quat;
+          inertia = bonus[body[j]].inertia;
+          buf[m++] = quat[0];
+          buf[m++] = quat[1];
+          buf[m++] = quat[2];
+          buf[m++] = quat[3];
+          buf[m++] = inertia[0];
+          buf[m++] = inertia[1];
+          buf[m++] = inertia[2];
+          buf[m++] = bonus[body[j]].ninteger;
+          buf[m++] = bonus[body[j]].ndouble;
+          m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
+        }
+        if (mask[i] & deform_groupbit) {
+          buf[m++] = v[j][0] + dvx;
+          buf[m++] = v[j][1] + dvy;
+          buf[m++] = v[j][2] + dvz;
+        } else {
+          buf[m++] = v[j][0];
+          buf[m++] = v[j][1];
+          buf[m++] = v[j][2];
+        }
+        buf[m++] = angmom[j][0];
+        buf[m++] = angmom[j][1];
+        buf[m++] = angmom[j][2];
+      }
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::pack_border_hybrid(int n, int *list, double *buf)
+{
+  int i,j,m;
+  double *quat,*c1,*c2,*c3,*inertia;
+
+  m = 0;
+  for (i = 0; i < n; i++) {
+    j = list[i];
+    if (body[j] < 0) buf[m++] = 0;
+    else {
+      buf[m++] = 1;
+      quat = bonus[body[j]].quat;
+      inertia = bonus[body[j]].inertia;
+      buf[m++] = quat[0];
+      buf[m++] = quat[1];
+      buf[m++] = quat[2];
+      buf[m++] = quat[3];
+      buf[m++] = inertia[0];
+      buf[m++] = inertia[1];
+      buf[m++] = inertia[2];
+      buf[m++] = bonus[body[j]].ninteger;
+      buf[m++] = bonus[body[j]].ndouble;
+      m += bptr->pack_border_body(&bonus[body[j]],&buf[m]);
+    }
+  }
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecBody::unpack_border(int n, int first, double *buf)
+{
+  int i,j,m,last;
+  double *quat,*c1,*c2,*c3,*inertia;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = static_cast<int> (buf[m++]);
+    type[i] = static_cast<int> (buf[m++]);
+    mask[i] = static_cast<int> (buf[m++]);
+    body[i] = static_cast<int> (buf[m++]);
+    if (body[i] == 0) body[i] = -1;
+    else {
+      j = nlocal_bonus + nghost_bonus;
+      if (j == nmax_bonus) grow_bonus();
+      quat = bonus[j].quat;
+      inertia = bonus[j].inertia;
+      quat[0] = buf[m++];
+      quat[1] = buf[m++];
+      quat[2] = buf[m++];
+      quat[3] = buf[m++];
+      inertia[0] = buf[m++];
+      inertia[1] = buf[m++];
+      inertia[2] = buf[m++];
+      bonus[j].ninteger = static_cast<int> (buf[m++]);
+      bonus[j].ndouble = static_cast<int> (buf[m++]);
+      memory->create(bonus[j].ivalue,bonus[j].ninteger,"body:ivalue");
+      memory->create(bonus[j].dvalue,bonus[j].ndouble,"body:dvalue");
+      m += bptr->unpack_border_body(&bonus[j],&buf[m]);
+      bonus[j].ilocal = i;
+      body[i] = j;
+      nghost_bonus++;
+    }
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecBody::unpack_border_vel(int n, int first, double *buf)
+{
+  int i,j,m,last;
+  double *quat,*c1,*c2,*c3,*inertia;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    if (i == nmax) grow(0);
+    x[i][0] = buf[m++];
+    x[i][1] = buf[m++];
+    x[i][2] = buf[m++];
+    tag[i] = static_cast<int> (buf[m++]);
+    type[i] = static_cast<int> (buf[m++]);
+    mask[i] = static_cast<int> (buf[m++]);
+    body[i] = static_cast<int> (buf[m++]);
+    if (body[i] == 0) body[i] = -1;
+    else {
+      j = nlocal_bonus + nghost_bonus;
+      if (j == nmax_bonus) grow_bonus();
+      quat = bonus[j].quat;
+      inertia = bonus[j].inertia;
+      quat[0] = buf[m++];
+      quat[1] = buf[m++];
+      quat[2] = buf[m++];
+      quat[3] = buf[m++];
+      inertia[0] = buf[m++];
+      inertia[1] = buf[m++];
+      inertia[2] = buf[m++];
+      bonus[j].ninteger = static_cast<int> (buf[m++]);
+      bonus[j].ndouble = static_cast<int> (buf[m++]);
+      memory->create(bonus[j].ivalue,bonus[j].ninteger,"body:ivalue");
+      memory->create(bonus[j].dvalue,bonus[j].ndouble,"body:dvalue");
+      m += bptr->unpack_border_body(&bonus[j],&buf[m]);
+      bonus[j].ilocal = i;
+      body[i] = j;
+      nghost_bonus++;
+    }
+    v[i][0] = buf[m++];
+    v[i][1] = buf[m++];
+    v[i][2] = buf[m++];
+    angmom[i][0] = buf[m++];
+    angmom[i][1] = buf[m++];
+    angmom[i][2] = buf[m++];
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::unpack_border_hybrid(int n, int first, double *buf)
+{
+  int i,j,m,last;
+  double *quat,*c1,*c2,*c3,*inertia;
+
+  m = 0;
+  last = first + n;
+  for (i = first; i < last; i++) {
+    body[i] = static_cast<int> (buf[m++]);
+    if (body[i] == 0) body[i] = -1;
+    else {
+      j = nlocal_bonus + nghost_bonus;
+      if (j == nmax_bonus) grow_bonus();
+      quat = bonus[j].quat;
+      inertia = bonus[j].inertia;
+      quat[0] = buf[m++];
+      quat[1] = buf[m++];
+      quat[2] = buf[m++];
+      quat[3] = buf[m++];
+      inertia[0] = buf[m++];
+      inertia[1] = buf[m++];
+      inertia[2] = buf[m++];
+      bonus[j].ninteger = static_cast<int> (buf[m++]);
+      bonus[j].ndouble = static_cast<int> (buf[m++]);
+      memory->create(bonus[j].ivalue,bonus[j].ninteger,"body:ivalue");
+      memory->create(bonus[j].dvalue,bonus[j].ndouble,"body:dvalue");
+      m += bptr->unpack_border_body(&bonus[j],&buf[m]);
+      bonus[j].ilocal = i;
+      body[i] = j;
+      nghost_bonus++;
+    }
+  }
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   pack data for atom I for sending to another proc
+   xyz must be 1st 3 values, so comm::exchange() can test on them
+------------------------------------------------------------------------- */
+
+int AtomVecBody::pack_exchange(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+  buf[m++] = tag[i];
+  buf[m++] = type[i];
+  buf[m++] = mask[i];
+  *((tagint *) &buf[m++]) = image[i];
+
+  buf[m++] = rmass[i];
+  buf[m++] = angmom[i][0];
+  buf[m++] = angmom[i][1];
+  buf[m++] = angmom[i][2];
+
+  if (body[i] < 0) buf[m++] = 0;
+  else {
+    buf[m++] = 1;
+    int j = body[i];
+    double *quat = bonus[j].quat;
+    double *inertia = bonus[j].inertia;
+    buf[m++] = quat[0];
+    buf[m++] = quat[1];
+    buf[m++] = quat[2];
+    buf[m++] = quat[3];
+    buf[m++] = inertia[0];
+    buf[m++] = inertia[1];
+    buf[m++] = inertia[2];
+    buf[m++] = bonus[j].ninteger;
+    buf[m++] = bonus[j].ndouble;
+    memcpy(&buf[m],bonus[j].ivalue,bonus[j].ninteger*sizeof(int));
+    if (intdoubleratio == 1) m += bonus[j].ninteger;
+    else m += (bonus[j].ninteger+1)/2;
+    memcpy(&buf[m],bonus[j].dvalue,bonus[j].ndouble*sizeof(double));
+    m += bonus[j].ndouble;
+  }
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->pack_exchange(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+int AtomVecBody::unpack_exchange(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+  tag[nlocal] = static_cast<int> (buf[m++]);
+  type[nlocal] = static_cast<int> (buf[m++]);
+  mask[nlocal] = static_cast<int> (buf[m++]);
+  image[nlocal] = *((tagint *) &buf[m++]);
+
+  rmass[nlocal] = buf[m++];
+  angmom[nlocal][0] = buf[m++];
+  angmom[nlocal][1] = buf[m++];
+  angmom[nlocal][2] = buf[m++];
+
+  body[nlocal] = static_cast<int> (buf[m++]);
+  if (body[nlocal] == 0) body[nlocal] = -1;
+  else {
+    if (nlocal_bonus == nmax_bonus) grow_bonus();
+    double *quat = bonus[nlocal_bonus].quat;
+    double *inertia = bonus[nlocal_bonus].inertia;
+    quat[0] = buf[m++];
+    quat[1] = buf[m++];
+    quat[2] = buf[m++];
+    quat[3] = buf[m++];
+    inertia[0] = buf[m++];
+    inertia[1] = buf[m++];
+    inertia[2] = buf[m++];
+    bonus[nlocal_bonus].ninteger = static_cast<int> (buf[m++]);
+    bonus[nlocal_bonus].ndouble = static_cast<int> (buf[m++]);
+    memory->create(bonus[nlocal_bonus].ivalue,bonus[nlocal_bonus].ninteger,
+                   "body:ivalue");
+    memory->create(bonus[nlocal_bonus].dvalue,bonus[nlocal_bonus].ndouble,
+                   "body:dvalue");
+    memcpy(bonus[nlocal_bonus].ivalue,&buf[m],
+           bonus[nlocal_bonus].ninteger*sizeof(int));
+    if (intdoubleratio == 1) m += bonus[nlocal_bonus].ninteger;
+    else m += (bonus[nlocal_bonus].ninteger+1)/2;
+    memcpy(bonus[nlocal_bonus].dvalue,&buf[m],
+           bonus[nlocal_bonus].ndouble*sizeof(double));
+    m += bonus[nlocal_bonus].ndouble;
+
+    bonus[nlocal_bonus].ilocal = nlocal;
+    body[nlocal] = nlocal_bonus++;
+  }
+
+  if (atom->nextra_grow)
+    for (int iextra = 0; iextra < atom->nextra_grow; iextra++)
+      m += modify->fix[atom->extra_grow[iextra]]->
+        unpack_exchange(nlocal,&buf[m]);
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   size of restart data for all atoms owned by this proc
+   include extra data stored by fixes
+------------------------------------------------------------------------- */
+
+int AtomVecBody::size_restart()
+{
+  int i;
+
+  int n = 0;
+  int nlocal = atom->nlocal;
+  for (i = 0; i < nlocal; i++)
+    if (body[i] >= 0) {
+      n += 25;
+      if (intdoubleratio == 1) n += bonus[body[i]].ninteger;
+      else n += (bonus[body[i]].ninteger+1)/2;
+      n += bonus[body[i]].ndouble;
+    } else n += 16;
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      for (i = 0; i < nlocal; i++)
+        n += modify->fix[atom->extra_restart[iextra]]->size_restart(i);
+
+  return n;
+}
+
+/* ----------------------------------------------------------------------
+   pack atom I's data for restart file including extra quantities
+   xyz must be 1st 3 values, so that read_restart can test on them
+   molecular types may be negative, but write as positive
+------------------------------------------------------------------------- */
+
+int AtomVecBody::pack_restart(int i, double *buf)
+{
+  int m = 1;
+  buf[m++] = x[i][0];
+  buf[m++] = x[i][1];
+  buf[m++] = x[i][2];
+  buf[m++] = tag[i];
+  buf[m++] = type[i];
+  buf[m++] = mask[i];
+  *((tagint *) &buf[m++]) = image[i];
+  buf[m++] = v[i][0];
+  buf[m++] = v[i][1];
+  buf[m++] = v[i][2];
+
+  buf[m++] = rmass[i];
+  buf[m++] = angmom[i][0];
+  buf[m++] = angmom[i][1];
+  buf[m++] = angmom[i][2];
+
+  if (body[i] < 0) buf[m++] = 0;
+  else {
+    buf[m++] = 1;
+    int j = body[i];
+    double *quat = bonus[j].quat;
+    double *inertia = bonus[j].inertia;
+    buf[m++] = quat[0];
+    buf[m++] = quat[1];
+    buf[m++] = quat[2];
+    buf[m++] = quat[3];
+    buf[m++] = inertia[0];
+    buf[m++] = inertia[1];
+    buf[m++] = inertia[2];
+    buf[m++] = bonus[j].ninteger;
+    buf[m++] = bonus[j].ndouble;
+    memcpy(&buf[m],bonus[j].ivalue,bonus[j].ninteger*sizeof(int));
+    if (intdoubleratio == 1) m += bonus[j].ninteger;
+    else m += (bonus[j].ninteger+1)/2;
+    memcpy(&buf[m],bonus[j].dvalue,bonus[j].ndouble*sizeof(double));
+    m += bonus[j].ndouble;
+  }
+
+  if (atom->nextra_restart)
+    for (int iextra = 0; iextra < atom->nextra_restart; iextra++)
+      m += modify->fix[atom->extra_restart[iextra]]->pack_restart(i,&buf[m]);
+
+  buf[0] = m;
+  return m;
+}
+
+/* ----------------------------------------------------------------------
+   unpack data for one atom from restart file including extra quantities
+------------------------------------------------------------------------- */
+
+int AtomVecBody::unpack_restart(double *buf)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) {
+    grow(0);
+    if (atom->nextra_store)
+      memory->grow(atom->extra,nmax,atom->nextra_store,"atom:extra");
+  }
+
+  int m = 1;
+  x[nlocal][0] = buf[m++];
+  x[nlocal][1] = buf[m++];
+  x[nlocal][2] = buf[m++];
+  tag[nlocal] = static_cast<int> (buf[m++]);
+  type[nlocal] = static_cast<int> (buf[m++]);
+  mask[nlocal] = static_cast<int> (buf[m++]);
+  image[nlocal] = *((tagint *) &buf[m++]);
+  v[nlocal][0] = buf[m++];
+  v[nlocal][1] = buf[m++];
+  v[nlocal][2] = buf[m++];
+
+  rmass[nlocal] = buf[m++];
+  angmom[nlocal][0] = buf[m++];
+  angmom[nlocal][1] = buf[m++];
+  angmom[nlocal][2] = buf[m++];
+
+  body[nlocal] = static_cast<int> (buf[m++]);
+  if (body[nlocal] == 0) body[nlocal] = -1;
+  else {
+    if (nlocal_bonus == nmax_bonus) grow_bonus();
+    double *quat = bonus[nlocal_bonus].quat;
+    double *inertia = bonus[nlocal_bonus].inertia;
+    quat[0] = buf[m++];
+    quat[1] = buf[m++];
+    quat[2] = buf[m++];
+    quat[3] = buf[m++];
+    inertia[0] = buf[m++];
+    inertia[1] = buf[m++];
+    inertia[2] = buf[m++];
+    bonus[nlocal_bonus].ninteger = static_cast<int> (buf[m++]);
+    bonus[nlocal_bonus].ndouble = static_cast<int> (buf[m++]);
+    memory->create(bonus[nlocal_bonus].ivalue,bonus[nlocal_bonus].ninteger,
+                   "body:ivalue");
+    memory->create(bonus[nlocal_bonus].dvalue,bonus[nlocal_bonus].ndouble,
+                   "body:dvalue");
+    memcpy(bonus[nlocal_bonus].ivalue,&buf[m],
+           bonus[nlocal_bonus].ninteger*sizeof(int));
+    if (intdoubleratio == 1) m += bonus[nlocal_bonus].ninteger;
+    else m += (bonus[nlocal_bonus].ninteger+1)/2;
+    memcpy(bonus[nlocal_bonus].dvalue,&buf[m],
+           bonus[nlocal_bonus].ndouble*sizeof(double));
+    m += bonus[nlocal_bonus].ndouble;
+    bonus[nlocal_bonus].ilocal = nlocal;
+    body[nlocal] = nlocal_bonus++;
+  }
+
+  double **extra = atom->extra;
+  if (atom->nextra_store) {
+    int size = static_cast<int> (buf[0]) - m;
+    for (int i = 0; i < size; i++) extra[nlocal][i] = buf[m++];
+  }
+
+  atom->nlocal++;
+  return m;
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecBody::write_restart_settings(FILE *fp)
+{
+  fwrite(&nargcopy,sizeof(int),1,fp);
+  for (int i = 0; i < nargcopy; i++) {
+    int n = strlen(argcopy[i]) + 1;
+    fwrite(&n,sizeof(int),1,fp);
+    fwrite(argcopy[i],sizeof(char),n,fp);
+  }
+}
+
+/* ---------------------------------------------------------------------- */
+
+void AtomVecBody::read_restart_settings(FILE *fp)
+{
+  int n;
+
+  int me = comm->me;
+  if (me == 0) fread(&nargcopy,sizeof(int),1,fp);
+  MPI_Bcast(&nargcopy,1,MPI_INT,0,world);
+  argcopy = new char*[nargcopy];
+    
+  for (int i = 0; i < nargcopy; i++) {
+    if (me == 0) fread(&n,sizeof(int),1,fp);
+    MPI_Bcast(&n,1,MPI_INT,0,world);
+    argcopy[i] = new char[n];
+    if (me == 0) fread(argcopy[i],sizeof(char),n,fp);
+    MPI_Bcast(argcopy[i],n,MPI_CHAR,0,world);
+  }
+
+  copyflag = 0;
+  settings(nargcopy,argcopy);
+}
+
+/* ----------------------------------------------------------------------
+   create one atom of itype at coord
+   set other values to defaults
+------------------------------------------------------------------------- */
+
+void AtomVecBody::create_atom(int itype, double *coord)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = 0;
+  type[nlocal] = itype;
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+  mask[nlocal] = 1;
+  image[nlocal] = ((tagint) IMGMAX << IMG2BITS) |
+    ((tagint) IMGMAX << IMGBITS) | IMGMAX;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+
+  rmass[nlocal] = 1.0;
+  angmom[nlocal][0] = 0.0;
+  angmom[nlocal][1] = 0.0;
+  angmom[nlocal][2] = 0.0;
+  body[nlocal] = -1;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one line from Atoms section of data file
+   initialize other atom quantities
+------------------------------------------------------------------------- */
+
+void AtomVecBody::data_atom(double *coord, tagint imagetmp, char **values)
+{
+  int nlocal = atom->nlocal;
+  if (nlocal == nmax) grow(0);
+
+  tag[nlocal] = atoi(values[0]);
+  if (tag[nlocal] <= 0)
+    error->one(FLERR,"Invalid atom ID in Atoms section of data file");
+
+  type[nlocal] = atoi(values[1]);
+  if (type[nlocal] <= 0 || type[nlocal] > atom->ntypes)
+    error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  body[nlocal] = atoi(values[2]);
+  if (body[nlocal] == 0) body[nlocal] = -1;
+  else if (body[nlocal] == 1) body[nlocal] = 0;
+  else error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  rmass[nlocal] = atof(values[3]);
+  if (rmass[nlocal] <= 0.0)
+    error->one(FLERR,"Invalid density in Atoms section of data file");
+
+  x[nlocal][0] = coord[0];
+  x[nlocal][1] = coord[1];
+  x[nlocal][2] = coord[2];
+
+  image[nlocal] = imagetmp;
+
+  mask[nlocal] = 1;
+  v[nlocal][0] = 0.0;
+  v[nlocal][1] = 0.0;
+  v[nlocal][2] = 0.0;
+  angmom[nlocal][0] = 0.0;
+  angmom[nlocal][1] = 0.0;
+  angmom[nlocal][2] = 0.0;
+
+  atom->nlocal++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack hybrid quantities from one line in Atoms section of data file
+   initialize other atom quantities for this sub-style
+------------------------------------------------------------------------- */
+
+int AtomVecBody::data_atom_hybrid(int nlocal, char **values)
+{
+  body[nlocal] = atoi(values[0]);
+  if (body[nlocal] == 0) body[nlocal] = -1;
+  else if (body[nlocal] == 1) body[nlocal] = 0;
+  else error->one(FLERR,"Invalid atom type in Atoms section of data file");
+
+  rmass[nlocal] = atof(values[1]);
+  if (rmass[nlocal] <= 0.0)
+    error->one(FLERR,"Invalid density in Atoms section of data file");
+
+  return 2;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one body from Bodies section of data file
+------------------------------------------------------------------------- */
+
+void AtomVecBody::data_body(int m, int ninteger, int ndouble, 
+                             char **ivalues, char **dvalues)
+{
+  if (body[m]) error->one(FLERR,"Assigning body parameters to non-body atom");
+  if (nlocal_bonus == nmax_bonus) grow_bonus();
+  bptr->data_body(nlocal_bonus,ninteger,ndouble,ivalues,dvalues);
+  bonus[nlocal_bonus].ilocal = m;
+  body[m] = nlocal_bonus++;
+}
+
+/* ----------------------------------------------------------------------
+   unpack one tri from Velocities section of data file
+------------------------------------------------------------------------- */
+
+void AtomVecBody::data_vel(int m, char **values)
+{
+  v[m][0] = atof(values[0]);
+  v[m][1] = atof(values[1]);
+  v[m][2] = atof(values[2]);
+  angmom[m][0] = atof(values[3]);
+  angmom[m][1] = atof(values[4]);
+  angmom[m][2] = atof(values[5]);
+}
+
+/* ----------------------------------------------------------------------
+   unpack hybrid quantities from one body in Velocities section of data file
+------------------------------------------------------------------------- */
+
+int AtomVecBody::data_vel_hybrid(int m, char **values)
+{
+  angmom[m][0] = atof(values[0]);
+  angmom[m][1] = atof(values[1]);
+  angmom[m][2] = atof(values[2]);
+  return 3;
+}
+
+/* ----------------------------------------------------------------------
+   return # of bytes of allocated memory
+------------------------------------------------------------------------- */
+
+bigint AtomVecBody::memory_usage()
+{
+  bigint bytes = 0;
+
+  if (atom->memcheck("tag")) bytes += memory->usage(tag,nmax);
+  if (atom->memcheck("type")) bytes += memory->usage(type,nmax);
+  if (atom->memcheck("mask")) bytes += memory->usage(mask,nmax);
+  if (atom->memcheck("image")) bytes += memory->usage(image,nmax);
+  if (atom->memcheck("x")) bytes += memory->usage(x,nmax,3);
+  if (atom->memcheck("v")) bytes += memory->usage(v,nmax,3);
+  if (atom->memcheck("f")) bytes += memory->usage(f,nmax*comm->nthreads,3);
+
+  if (atom->memcheck("rmass")) bytes += memory->usage(rmass,nmax);
+  if (atom->memcheck("angmom")) bytes += memory->usage(angmom,nmax,3);
+  if (atom->memcheck("torque")) bytes += 
+                                  memory->usage(torque,nmax*comm->nthreads,3);
+  if (atom->memcheck("body")) bytes += memory->usage(body,nmax);
+
+  bytes += nmax_bonus*sizeof(Bonus);
+
+  int nall = nlocal_bonus + nghost_bonus;
+  for (int i = 0; i < nall; i++) {
+    bytes += bonus[i].ninteger * sizeof(int);
+    bytes += bonus[i].ndouble * sizeof(double);
+  }
+
+  return bytes;
+}
diff --git a/src/atom_vec_body.h b/src/atom_vec_body.h
new file mode 100644
index 0000000000..5f6207375c
--- /dev/null
+++ b/src/atom_vec_body.h
@@ -0,0 +1,147 @@
+/* ----------------------------------------------------------------------
+   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.
+------------------------------------------------------------------------- */
+
+#ifdef ATOM_CLASS
+
+AtomStyle(body,AtomVecBody)
+
+#else
+
+#ifndef LMP_ATOM_VEC_BODY_H
+#define LMP_ATOM_VEC_BODY_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecBody : public AtomVec {
+ public:
+  class Body *bptr;
+
+  struct Bonus {
+    double quat[4];
+    double inertia[3];
+    int ninteger,ndouble;
+    int *ivalue;
+    double *dvalue;
+    int ilocal;
+  };
+  struct Bonus *bonus;
+
+  AtomVecBody(class LAMMPS *);
+  ~AtomVecBody();
+  void settings(int, char **);
+  void grow(int);
+  void grow_reset();
+  void copy(int, int, int);
+  int pack_comm(int, int *, double *, int, int *);
+  int pack_comm_vel(int, int *, double *, int, int *);
+  int pack_comm_hybrid(int, int *, double *);
+  void unpack_comm(int, int, double *);
+  void unpack_comm_vel(int, int, double *);
+  int unpack_comm_hybrid(int, int, double *);
+  int pack_reverse(int, int, double *);
+  int pack_reverse_hybrid(int, int, double *);
+  void unpack_reverse(int, int *, double *);
+  int unpack_reverse_hybrid(int, int *, double *);
+  int pack_border(int, int *, double *, int, int *);
+  int pack_border_vel(int, int *, double *, int, int *);
+  int pack_border_hybrid(int, int *, double *);
+  void unpack_border(int, int, double *);
+  void unpack_border_vel(int, int, double *);
+  int unpack_border_hybrid(int, int, double *);
+  int pack_exchange(int, double *);
+  int unpack_exchange(double *);
+  int size_restart();
+  int pack_restart(int, double *);
+  int unpack_restart(double *);
+  void write_restart_settings(FILE *);
+  void read_restart_settings(FILE *);
+  void create_atom(int, double *);
+  void data_atom(double *, tagint, char **);
+  int data_atom_hybrid(int, char **);
+  void data_vel(int, char **);
+  int data_vel_hybrid(int, char **);
+  bigint memory_usage();
+
+  // manipulate Bonus data structure for extra atom info
+
+  void clear_bonus();
+  void data_body(int, int, int, char **, char **);
+
+ private:
+  int *tag,*type,*mask;
+  tagint *image;
+  double **x,**v,**f;
+  double *rmass;
+  double **angmom,**torque;
+  int *body;
+
+  int nlocal_bonus,nghost_bonus,nmax_bonus;
+
+  int nargcopy;          // copy of command-line args
+  char **argcopy;        // for writing to restart file
+  int copyflag;
+  int intdoubleratio;    // sizeof(double) / sizeof(int)
+
+  void grow_bonus();
+  void copy_bonus(int, int);
+};
+
+}
+
+#endif
+#endif
+
+/* ERROR/WARNING messages:
+
+E: Atom_style tri can only be used in 3d simulations
+
+Self-explanatory.
+
+E: Per-processor system is too big
+
+The number of owned atoms plus ghost atoms on a single
+processor must fit in 32-bit integer.
+
+E: Invalid atom ID in Atoms section of data file
+
+Atom IDs must be positive integers.
+
+E: Invalid atom type in Atoms section of data file
+
+Atom types must range from 1 to specified # of types.
+
+E: Invalid density in Atoms section of data file
+
+Density value cannot be <= 0.0.
+
+E: Assigning tri parameters to non-tri atom
+
+Self-explanatory.
+
+E: Invalid shape in Triangles section of data file
+
+Two or more of the triangle corners are duplicate points.
+
+E: Inconsistent triangle in data file
+
+The centroid of the triangle as defined by the corner points is not
+the atom coordinate.
+
+E: Insufficient Jacobi rotations for triangle
+
+The calculation of the intertia tensor of the triangle failed.  This
+should not happen if it is a reasonably shaped triangle.
+
+*/