/* ---------------------------------------------------------------------- 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 FIX_CLASS FixStyle(spring/self,FixSpringSelf) #else #ifndef LMP_FIX_SPRING_SELF_H #define LMP_FIX_SPRING_SELF_H #include "fix.h" namespace LAMMPS_NS { class FixSpringSelf : public Fix { public: FixSpringSelf(class LAMMPS *, int, char **); ~FixSpringSelf(); int setmask(); void init(); void setup(int); void min_setup(int); void post_force(int); void post_force_respa(int, int, int); void min_post_force(int); double compute_scalar(); double 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: double k,espring; double **xoriginal; // original coords of atoms int nlevels_respa; }; } #endif #endif