66 lines
1.7 KiB
C++
66 lines
1.7 KiB
C++
/* -*- c++ -*- ----------------------------------------------------------
|
|
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
|
|
https://www.lammps.org/, Sandia National Laboratories
|
|
LAMMPS development team: developers@lammps.org
|
|
|
|
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
|
|
// clang-format off
|
|
FixStyle(efield,FixEfield);
|
|
// clang-format on
|
|
#else
|
|
|
|
#ifndef LMP_FIX_EFIELD_H
|
|
#define LMP_FIX_EFIELD_H
|
|
|
|
#include "fix.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class FixEfield : public Fix {
|
|
friend class FixQEqReaxFF;
|
|
|
|
public:
|
|
FixEfield(class LAMMPS *, int, char **);
|
|
~FixEfield() override;
|
|
int setmask() override;
|
|
void init() override;
|
|
void setup(int) override;
|
|
void min_setup(int) override;
|
|
void post_force(int) override;
|
|
void post_force_respa(int, int, int) override;
|
|
void min_post_force(int) override;
|
|
double memory_usage() override;
|
|
double compute_scalar() override;
|
|
double compute_vector(int) override;
|
|
|
|
enum { NONE, CONSTANT, EQUAL, ATOM };
|
|
|
|
protected:
|
|
double ex, ey, ez;
|
|
int varflag;
|
|
char *xstr, *ystr, *zstr, *estr;
|
|
char *idregion;
|
|
class Region *region;
|
|
int xvar, yvar, zvar, evar, xstyle, ystyle, zstyle, estyle;
|
|
int ilevel_respa;
|
|
double qe2f;
|
|
int qflag, muflag;
|
|
|
|
int maxatom, maxatom_energy;
|
|
double **efield;
|
|
|
|
int force_flag;
|
|
double fsum[4], fsum_all[4];
|
|
};
|
|
} // namespace LAMMPS_NS
|
|
#endif
|
|
#endif
|