/* -*- 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. ------------------------------------------------------------------------- */ #ifndef LMP_FIX_WALL_H #define LMP_FIX_WALL_H #include "fix.h" namespace LAMMPS_NS { class FixWall : public Fix { public: enum { XLO = 0, XHI = 1, YLO = 2, YHI = 3, ZLO = 4, ZHI = 5 }; int nwall; int wallwhich[6]; double coord0[6]; int xflag; // 1 if any wall position is a variable int xstyle[6]; int xindex[6]; char *xstr[6]; enum { NONE = 0, EDGE, CONSTANT, VARIABLE }; FixWall(class LAMMPS *, int, char **); ~FixWall() override; int setmask() override; void init() override; void setup(int) override; void min_setup(int) override; void pre_force(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 compute_vector(int) override; virtual void precompute(int) = 0; virtual void wall_particle(int, int, double) = 0; protected: double epsilon[6], sigma[6], alpha[6], cutoff[6]; double ewall[7], ewall_all[7]; double xscale, yscale, zscale; int estyle[6], sstyle[6], astyle[6], wstyle[6]; int eindex[6], sindex[6]; char *estr[6], *sstr[6], *astr[6], *lstr[6], *fstr[6], *kstr[6]; int varflag; // 1 if any wall position,epsilon,sigma is a variable int eflag; // per-wall flag for energy summation int ilevel_respa; int fldflag; }; } // namespace LAMMPS_NS #endif