forked from lijiext/lammps
63 lines
1.5 KiB
C
63 lines
1.5 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 PAIR_CLASS
|
||
|
|
|
||
|
|
PairStyle(coul/dsf,PairCoulDSF)
|
||
|
|
|
||
|
|
#else
|
||
|
|
|
||
|
|
#ifndef LMP_PAIR_COUL_DSF_H
|
||
|
|
#define LMP_PAIR_COUL_DSF_H
|
||
|
|
|
||
|
|
#include "pair.h"
|
||
|
|
|
||
|
|
namespace LAMMPS_NS {
|
||
|
|
|
||
|
|
class PairCoulDSF : public Pair {
|
||
|
|
public:
|
||
|
|
PairCoulDSF(class LAMMPS *);
|
||
|
|
~PairCoulDSF();
|
||
|
|
void compute(int, int);
|
||
|
|
void settings(int, char **);
|
||
|
|
void coeff(int, char **);
|
||
|
|
void init_style();
|
||
|
|
double init_one(int, int);
|
||
|
|
void write_restart(FILE *);
|
||
|
|
void read_restart(FILE *);
|
||
|
|
void write_restart_settings(FILE *);
|
||
|
|
void read_restart_settings(FILE *);
|
||
|
|
double single(int, int, int, int, double, double, double, double &);
|
||
|
|
void *extract(char *, int &);
|
||
|
|
|
||
|
|
protected:
|
||
|
|
double cut_coul,cut_coulsq;
|
||
|
|
double alpha;
|
||
|
|
double f_shift,e_shift;
|
||
|
|
|
||
|
|
void allocate();
|
||
|
|
};
|
||
|
|
|
||
|
|
}
|
||
|
|
|
||
|
|
#endif
|
||
|
|
#endif
|
||
|
|
|
||
|
|
/* ERROR/WARNING messages:
|
||
|
|
|
||
|
|
E: Pair style coul/dsf requires atom attribute q
|
||
|
|
|
||
|
|
The atom style defined does not have this attribute.
|
||
|
|
|
||
|
|
*/
|