111 lines
2.5 KiB
C++
111 lines
2.5 KiB
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 nlevels_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.
|
|
|
|
*/
|