101 lines
2.5 KiB
C++
101 lines
2.5 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
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LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
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https://www.lammps.org/, Sandia National Laboratories
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Steve Plimpton, sjplimp@sandia.gov
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Copyright (2003) Sandia Corporation. Under the terms of Contract
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DE-AC04-94AL85000 with Sandia Corporation, the U.S. Government retains
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certain rights in this software. This software is distributed under
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the GNU General Public License.
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See the README file in the top-level LAMMPS directory.
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------------------------------------------------------------------------- */
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#ifndef LMP_FIX_WALL_H
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#define LMP_FIX_WALL_H
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#include "fix.h"
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namespace LAMMPS_NS {
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class FixWall : public Fix {
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public:
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int nwall;
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int wallwhich[6];
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double coord0[6];
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int xflag; // 1 if any wall position is a variable
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int xstyle[6];
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int xindex[6];
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char *xstr[6];
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FixWall(class LAMMPS *, int, char **);
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virtual ~FixWall();
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int setmask();
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virtual void init();
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void setup(int);
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void min_setup(int);
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void pre_force(int);
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void post_force(int);
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void post_force_respa(int, int, int);
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void min_post_force(int);
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double compute_scalar();
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double compute_vector(int);
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virtual void precompute(int) = 0;
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virtual void wall_particle(int, int, double) = 0;
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protected:
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double epsilon[6], sigma[6], alpha[6], cutoff[6];
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double ewall[7], ewall_all[7];
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double xscale, yscale, zscale;
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int estyle[6], sstyle[6], astyle[6], wstyle[6];
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int eindex[6], sindex[6];
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char *estr[6], *sstr[6], *astr[6];
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int varflag; // 1 if any wall position,epsilon,sigma is a var
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int eflag; // per-wall flag for energy summation
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int ilevel_respa;
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int fldflag;
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};
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} // namespace LAMMPS_NS
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#endif
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/* ERROR/WARNING messages:
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E: Illegal ... command
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Self-explanatory. Check the input script syntax and compare to the
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documentation for the command. You can use -echo screen as a
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command-line option when running LAMMPS to see the offending line.
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E: Wall defined twice in fix wall command
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Self-explanatory.
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E: Fix wall cutoff <= 0.0
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Self-explanatory.
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E: Cannot use fix wall zlo/zhi for a 2d simulation
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Self-explanatory.
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E: Cannot use fix wall in periodic dimension
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Self-explanatory.
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E: Variable name for fix wall does not exist
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Self-explanatory.
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E: Variable for fix wall is invalid style
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Only equal-style variables can be used.
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E: Variable evaluation in fix wall gave bad value
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The returned value for epsilon or sigma < 0.0.
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*/
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