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lammps/src/MISC/fix_efield.h
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fix_efield.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(efield,FixEfield)
#else
#ifndef LMP_FIX_EFIELD_H
#define LMP_FIX_EFIELD_H
#include "fix.h"
namespace LAMMPS_NS {
class FixEfield : public Fix {
public:
FixEfield(class LAMMPS *, int, char **);
~FixEfield();
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 memory_usage();
double compute_scalar();
double compute_vector(int);
private:
double ex,ey,ez;
int varflag,iregion;
char *xstr,*ystr,*zstr,*estr;
char *idregion;
int xvar,yvar,zvar,evar,xstyle,ystyle,zstyle,estyle;
int ilevel_respa;
double qe2f;
int qflag,muflag;
int maxatom;
double **efield;
int force_flag;
double fsum[4],fsum_all[4];
};
}
#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 efield does not exist
Self-explanatory.
E: Fix efield requires atom attribute q or mu
The atom style defined does not have this attribute.
E: Variable name for fix efield does not exist
Self-explanatory.
E: Variable for fix efield is invalid style
The variable must be an equal- or atom-style variable.
E: Region ID for fix aveforce does not exist
Self-explanatory.
E: Fix efield with dipoles cannot use atom-style variables
This option is not supported.
W: The minimizer does not re-orient dipoles when using fix efield
This means that only the atom coordinates will be minimized,
not the orientation of the dipoles.
E: Cannot use variable energy with constant efield in fix efield
LAMMPS computes the energy itself when the E-field is constant.
E: Must use variable energy with fix efield
You must define an energy when performing a minimization with a
variable E-field.
*/
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