70 lines
1.7 KiB
C++
70 lines
1.7 KiB
C++
/* -*- 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(srp,PairSRP)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_PAIR_SRP_H
|
|
#define LMP_PAIR_SRP_H
|
|
|
|
#include "pair.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class PairSRP : public Pair {
|
|
public:
|
|
PairSRP(class LAMMPS *);
|
|
virtual ~PairSRP();
|
|
virtual void compute(int, int);
|
|
virtual void settings(int, char **);
|
|
virtual void coeff(int, char **);
|
|
void init_style();
|
|
double init_one(int, int);
|
|
virtual void write_data(FILE *);
|
|
virtual void write_data_all(FILE *);
|
|
virtual void write_restart(FILE *);
|
|
virtual void read_restart(FILE *);
|
|
virtual void write_restart_settings(FILE *);
|
|
virtual void read_restart_settings(FILE *);
|
|
|
|
private:
|
|
inline void onetwoexclude(int* &, int &, int* &, int* &, int** &);
|
|
inline void remapBonds(int &);
|
|
void allocate();
|
|
void getMinDist(double** &, double &, double &, double &, double &,
|
|
double &, int &, int &, int &, int &);
|
|
bool min, midpoint;
|
|
double **cut;
|
|
double **a0;
|
|
double **srp;
|
|
double cut_global;
|
|
int bptype;
|
|
int btype;
|
|
class Fix *f_srp;
|
|
char *fix_id;
|
|
int exclude,maxcount;
|
|
int **segment;
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|
|
|
|
/* ERROR/WARNING messages:
|
|
|
|
*/
|