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atom_vec_ellipsoid.h
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Sun, May 19, 12:38
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text/x-c
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Tue, May 21, 12:38 (1 d, 23 h)
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rLAMMPS lammps
atom_vec_ellipsoid.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 ATOM_CLASS
AtomStyle
(
ellipsoid
,
AtomVecEllipsoid
)
#else
#ifndef LMP_ATOM_VEC_ELLIPSOID_H
#define LMP_ATOM_VEC_ELLIPSOID_H
#include "atom_vec.h"
namespace
LAMMPS_NS
{
class
AtomVecEllipsoid
:
public
AtomVec
{
public:
struct
Bonus
{
double
shape
[
3
];
double
quat
[
4
];
int
ilocal
;
};
struct
Bonus
*
bonus
;
AtomVecEllipsoid
(
class
LAMMPS
*
,
int
,
char
**
);
~
AtomVecEllipsoid
();
void
grow
(
int
);
void
grow_reset
();
void
copy
(
int
,
int
,
int
);
int
pack_comm
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_comm_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_comm_hybrid
(
int
,
int
*
,
double
*
);
void
unpack_comm
(
int
,
int
,
double
*
);
void
unpack_comm_vel
(
int
,
int
,
double
*
);
int
unpack_comm_hybrid
(
int
,
int
,
double
*
);
int
pack_reverse
(
int
,
int
,
double
*
);
int
pack_reverse_hybrid
(
int
,
int
,
double
*
);
void
unpack_reverse
(
int
,
int
*
,
double
*
);
int
unpack_reverse_hybrid
(
int
,
int
*
,
double
*
);
int
pack_border
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_border_vel
(
int
,
int
*
,
double
*
,
int
,
int
*
);
int
pack_border_hybrid
(
int
,
int
*
,
double
*
);
void
unpack_border
(
int
,
int
,
double
*
);
void
unpack_border_vel
(
int
,
int
,
double
*
);
int
unpack_border_hybrid
(
int
,
int
,
double
*
);
int
pack_exchange
(
int
,
double
*
);
int
unpack_exchange
(
double
*
);
int
size_restart
();
int
pack_restart
(
int
,
double
*
);
int
unpack_restart
(
double
*
);
void
create_atom
(
int
,
double
*
);
void
data_atom
(
double
*
,
int
,
char
**
);
int
data_atom_hybrid
(
int
,
char
**
);
void
data_vel
(
int
,
char
**
);
int
data_vel_hybrid
(
int
,
char
**
);
bigint
memory_usage
();
// manipulate Bonus data structure for extra atom info
void
grow_bonus
();
void
copy_bonus
(
int
,
int
);
void
set_bonus
(
int
,
double
,
double
,
double
);
void
clear_bonus
();
void
data_atom_bonus
(
int
,
char
**
);
private:
double
PI
;
int
*
tag
,
*
type
,
*
mask
,
*
image
;
double
**
x
,
**
v
,
**
f
;
double
*
rmass
;
double
**
angmom
,
**
torque
;
int
*
ellipsoid
;
int
nlocal_bonus
,
nghost_bonus
,
nmax_bonus
;
};
}
#endif
#endif
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