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lammps/src/USER-MISC/pair_srp.h
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pair_srp.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 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:
*/
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