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lammps/src/USER-EES/fix_wall_region_ees.h
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fix_wall_region_ees.h
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/* -*- c++ -*- ----------------------------------------------------------
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.
------------------------------------------------------------------------- */
#ifdef FIX_CLASS
FixStyle(wall/region/ees,FixWallRegionEES)
#else
#ifndef LMP_FIX_WALL_REGION_EES_H
#define LMP_FIX_WALL_REGION_EES_H
#include "fix.h"
namespace LAMMPS_NS {
class FixWallRegionEES : public Fix {
public:
FixWallRegionEES(class LAMMPS *, int, char **);
~FixWallRegionEES();
int setmask();
void init();
void setup(int);
void min_setup(int);
void post_force(int);
void post_force_respa(int, int, int);
void min_post_force(int);
double compute_scalar();
double compute_vector(int);
private:
class AtomVecEllipsoid *avec;//me
int iregion;
double epsilon,sigma,cutoff;
int eflag;
double ewall[4],ewall_all[4];
int nlevels_respa;
char *idregion;
double coeff1,coeff2,coeff3,coeff4,offset;
double coeff5, coeff6;//me
double eng,fwall;
double torque[3];//me
void ees(int, int);//me
};
}
#endif
#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: Region ID for fix wall/region/ees does not exist
Self-explanatory.
E: Fix wall/region/ees cutoff <= 0.0
Self-explanatory.
E: Fix wall/region/ees colloid requires atom style sphere
Self-explanatory.
E: Fix wall/region/ees colloid requires extended particles
One of the particles has radius 0.0.
E: Particle on or inside surface of region used in fix wall/region
Particles must be "exterior" to the region surface in order for
energy/force to be calculated.
*/
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