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bond_hybrid.h
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Sat, Nov 2, 09:18
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Mon, Nov 4, 09:18 (1 d, 23 h)
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rLAMMPS lammps
bond_hybrid.h
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/* ----------------------------------------------------------------------
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:
int
nstyles
;
// # of different bond styles
Bond
**
styles
;
// class list for each Bond style
char
**
keywords
;
// keyword for each Bond style
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
*
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
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