Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F89016603
bond.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
Mon, Oct 21, 20:41
Size
1 KB
Mime Type
text/x-c
Expires
Wed, Oct 23, 20:41 (2 d)
Engine
blob
Format
Raw Data
Handle
21793904
Attached To
rLAMMPS lammps
bond.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.
------------------------------------------------------------------------- */
#ifndef LMP_BOND_H
#define LMP_BOND_H
#include "stdio.h"
#include "pointers.h"
namespace LAMMPS_NS {
class Bond : protected Pointers {
friend class ThrOMP;
public:
int allocated;
int *setflag;
double energy; // accumulated energies
double virial[6]; // accumlated virial
double *eatom,**vatom; // accumulated per-atom energy/virial
Bond(class LAMMPS *);
virtual ~Bond();
virtual void init();
virtual void init_style() {}
virtual void compute(int, int) = 0;
virtual void settings(int, char **) {}
virtual void coeff(int, char **) = 0;
virtual double equilibrium_distance(int) = 0;
virtual void write_restart(FILE *) = 0;
virtual void read_restart(FILE *) = 0;
virtual double single(int, double, int, int) = 0;
virtual double memory_usage();
protected:
int evflag;
int eflag_either,eflag_global,eflag_atom;
int vflag_either,vflag_global,vflag_atom;
int maxeatom,maxvatom;
void ev_setup(int, int);
void ev_tally(int, int, int, int, double, double, double, double, double);
};
}
#endif
Event Timeline
Log In to Comment