Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F77872119
pair_morse_omp.h
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Aug 16, 22:26
Size
1 KB
Mime Type
text/x-c
Expires
Sun, Aug 18, 22:26 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
19934880
Attached To
rLAMMPS lammps
pair_morse_omp.h
View Options
/* ----------------------------------------------------------------------
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(morse/omp,PairMorse)
#else
#ifndef LMP_PAIR_MORSE_OMP_H
#define LMP_PAIR_MORSE_OMP_H
#include "pair_omp.h"
namespace LAMMPS_NS {
class PairMorseOMP : public PairOMP {
public:
PairMorseOMP(class LAMMPS *);
~PairMorseOMP();
virtual void compute(int, int);
virtual void settings(int, char **);
virtual void coeff(int, char **);
virtual double init_one(int, int);
virtual void write_restart(FILE *);
virtual void read_restart(FILE *);
virtual void write_restart_settings(FILE *);
virtual void read_restart_settings(FILE *);
virtual double single(int, int, int, int, double, double, double, double &);
virtual double memory_usage();
protected:
template <int EVFLAG, int EFLAG, int NEWTON_PAIR> void eval();
protected:
double cut_global;
double **cut;
double **d0,**alpha,**r0;
double **morse1;
double **offset;
void allocate();
};
}
#endif
#endif
Event Timeline
Log In to Comment