git-svn-id: svn://svn.icms.temple.edu/lammps-ro/trunk@5973 f3b2605a-c512-4ea7-a41b-209d697bcdaa

src/atom_vec_ellipsoid.h

@@ -0,0 +1,91 @@
+/* ----------------------------------------------------------------------
+   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(ellipsoid,AtomVecEllipsoid)
+
+#else
+
+#ifndef LMP_ATOM_VEC_ELLIPSOID_H
+#define LMP_ATOM_VEC_ELLIPSOID_H
+
+#include "atom_vec.h"
+
+namespace LAMMPS_NS {
+
+class AtomVecEllipsoid : public AtomVec {
+ public:
+  struct Bonus {
+    double shape[3];
+    double quat[4];
+    int ilocal;
+  };
+  struct Bonus *bonus;
+
+  AtomVecEllipsoid(class LAMMPS *, int, char **);
+  ~AtomVecEllipsoid();
+  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 create_atom(int, double *);
+  void data_atom(double *, int, 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 grow_bonus();
+  void copy_bonus(int, int);
+  void set_bonus(int, double, double, double);
+  void clear_bonus();
+  void data_atom_bonus(int, char **);
+
+ private:
+  double PI;
+  int *tag,*type,*mask,*image;
+  double **x,**v,**f;
+  double *rmass;
+  double **angmom,**torque;
+  int *ellipsoid;
+
+  int nlocal_bonus,nghost_bonus,nmax_bonus;
+};
+
+}
+
+#endif
+#endif