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pair_list.h
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Thu, Jun 5, 20:05

pair_list.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(list,PairList)
#else
#ifndef LMP_PAIR_LIST_H
#define LMP_PAIR_LIST_H
#include "pair.h"
namespace LAMMPS_NS {
class PairList : public Pair {
public:
PairList(class LAMMPS *);
virtual ~PairList();
virtual void compute(int, int);
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual void init_style();
virtual double init_one(int, int);
virtual double memory_usage();
protected:
void allocate();
enum { NONE=0, HARM, MORSE, LJ126 };
// potential specific parameters
struct harm_p { double k, r0; };
struct morse_p { double d0, alpha, r0; };
struct lj126_p { double epsilon, sigma; };
union parm_u {
struct harm_p harm;
struct morse_p morse;
struct lj126_p lj126;
};
typedef struct {
int id1,id2; // global atom ids
double cutsq; // cutoff**2 for this pair
double offset; // energy offset
union parm_u parm; // parameters for style
} list_parm_t;
protected:
double cut_global; // global cutoff distance
int *style; // list of styles for pair interactions
list_parm_t *params; // lisf of pair interaction parameters
int npairs; // # of atom pairs in global list
int check_flag; // 1 if checking for missing pairs
};
}
#endif
#endif
/* ERROR/WARNING messages:
*/

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