forked from lijiext/lammps
61 lines
1.7 KiB
C++
61 lines
1.7 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 BOND_CLASS
|
|
|
|
BondStyle(hybrid,BondHybrid)
|
|
|
|
#else
|
|
|
|
#ifndef LMP_BOND_HYBRID_H
|
|
#define LMP_BOND_HYBRID_H
|
|
|
|
#include "stdio.h"
|
|
#include "bond.h"
|
|
|
|
namespace LAMMPS_NS {
|
|
|
|
class BondHybrid : public Bond {
|
|
friend class Force;
|
|
|
|
public:
|
|
BondHybrid(class LAMMPS *);
|
|
~BondHybrid();
|
|
void compute(int, int);
|
|
void settings(int, char **);
|
|
void coeff(int, char **);
|
|
void init_style();
|
|
double equilibrium_distance(int);
|
|
void write_restart(FILE *);
|
|
void read_restart(FILE *);
|
|
double single(int, double, int, int);
|
|
double memory_usage();
|
|
|
|
private:
|
|
int nstyles; // # of different bond styles
|
|
Bond **styles; // class list for each Bond style
|
|
char **keywords; // keyword for each Bond style
|
|
int *map; // which style each bond type points to
|
|
|
|
int *nbondlist; // # of bonds in sub-style bondlists
|
|
int *maxbond; // max # of bonds sub-style lists can store
|
|
int ***bondlist; // bondlist for each sub-style
|
|
|
|
void allocate();
|
|
};
|
|
|
|
}
|
|
|
|
#endif
|
|
#endif
|