/* ---------------------------------------------------------------------- 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. ------------------------------------------------------------------------- */ #ifndef FIX_Dipole_H #define FIX_Dipole_H #include "stdio.h" #include "stdlib.h" #include "fix.h" namespace LAMMPS_NS { class FixDipole : public Fix { public: FixDipole(class LAMMPS *, int, char **); ~FixDipole(); int setmask(); void init(); void setup(); void end_of_step(); int memory_usage(); void grow_arrays(int); void copy_arrays(int, int); int pack_exchange(int, double *); int unpack_exchange(int, double *); int pack_restart(int, double *); void unpack_restart(int, int); int size_restart(int); int maxsize_restart(); private: int me,first; FILE *fp; int ndipole; // # of atoms in group double **xoriginal; // original coords of atoms }; } #endif