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fix_wall.h
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Fri, Sep 27, 04:10

fix_wall.h
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/* ----------------------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifndef LMP_FIX_WALL_H
#define LMP_FIX_WALL_H
#include "fix.h"
namespace LAMMPS_NS {
class FixWall : public Fix {
public:
FixWall(class LAMMPS *, int, char **);
virtual ~FixWall();
int setmask();
virtual void init();
void setup(int);
void min_setup(int);
void pre_force(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
double compute_vector(int);
virtual void precompute(int) = 0;
virtual void wall_particle(int, int, double) = 0;
protected:
int nwall;
int wallwhich[6],wallstyle[6];
double coord0[6],epsilon[6],sigma[6],cutoff[6];
char *varstr[6];
int varindex[6];
int eflag,varflag;
double ewall[7],ewall_all[7];
double xscale,yscale,zscale;
int nlevels_respa;
double dt;
int fldflag;
};
}
#endif
/* ERROR/WARNING messages:
E: Illegal ... command
Self-explanatory. Check the input script syntax and compare to the
documentation for the command. You can use -echo screen as a
command-line option when running LAMMPS to see the offending line.
E: Wall defined twice in fix wall command
Self-explanatory.
E: Fix wall cutoff <= 0.0
Self-explanatory.
E: Cannot use fix wall in periodic dimension
Self-explanatory.
E: Cannot use fix wall zlo/zhi for a 2d simulation
Self-explanatory.
E: Use of fix wall with undefined lattice
Must use lattice command with fix wall command if units option is set
to lattice.
E: Variable name for fix wall does not exist
Self-explanatory.
E: Variable for fix wall is invalid style
Only equal-style variables can be used.
*/

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