/* -*- c++ -*- ---------------------------------------------------------- LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator https://www.lammps.org/, Sandia National Laboratories LAMMPS development team: developers@lammps.org 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 // clang-format off FixStyle(spring/self,FixSpringSelf); // clang-format on #else #ifndef LMP_FIX_SPRING_SELF_H #define LMP_FIX_SPRING_SELF_H #include "fix.h" namespace LAMMPS_NS { class FixSpringSelf : public Fix { public: enum { NONE, CONSTANT, EQUAL, ATOM }; FixSpringSelf(class LAMMPS *, int, char **); ~FixSpringSelf() override; int setmask() override; void init() override; void setup(int) override; void min_setup(int) override; void post_force(int) override; void post_force_respa(int, int, int) override; void min_post_force(int) override; double compute_scalar() override; double memory_usage() override; void grow_arrays(int) override; void copy_arrays(int, int, int) override; int pack_exchange(int, double *) override; int unpack_exchange(int, double *) override; int pack_restart(int, double *) override; void unpack_restart(int, int) override; int size_restart(int) override; int maxsize_restart() override; protected: double k, espring; double **xoriginal; // original coords of atoms char *kstr; // name of variable for K double *kval; // per-atom variable values for K int kvar, kstyle; int xflag, yflag, zflag; int ilevel_respa, maxatom; }; } // namespace LAMMPS_NS #endif #endif