/* -*- 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(efield,FixEfield); // clang-format on #else #ifndef LMP_FIX_EFIELD_H #define LMP_FIX_EFIELD_H #include "fix.h" namespace LAMMPS_NS { class FixEfield : public Fix { friend class FixQEqReaxFF; public: FixEfield(class LAMMPS *, int, char **); ~FixEfield() 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 memory_usage() override; double compute_scalar() override; double compute_vector(int) override; enum { NONE, CONSTANT, EQUAL, ATOM }; protected: double ex, ey, ez; int varflag; char *xstr, *ystr, *zstr, *estr, *pstr; char *idregion; class Region *region; int xvar, yvar, zvar, xstyle, ystyle, zstyle; int evar, pvar, estyle, pstyle; int ilevel_respa; double qe2f; int qflag, muflag; int maxatom, maxatom_energy; double **efield; int force_flag; double fsum[4], fsum_all[4]; void update_efield_variables(); }; } // namespace LAMMPS_NS #endif #endif