Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F77552684
compute_spec_atom.cpp
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
Thu, Aug 15, 03:37
Size
16 KB
Mime Type
text/x-c
Expires
Sat, Aug 17, 03:37 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
19848613
Attached To
rLAMMPS lammps
compute_spec_atom.cpp
View Options
/* ----------------------------------------------------------------------
LAMMPS - Large-scale Atomic/Molecular Massively Parallel Simulator
http://lammps.sandia.gov, Sandia National Labo0ratories
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.
------------------------------------------------------------------------- */
#include <math.h>
#include <string.h>
#include "compute_spec_atom.h"
#include "math_extra.h"
#include "atom.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "memory.h"
#include "error.h"
#include "reaxc_defs.h"
#include "reaxc_types.h"
#include "pair_reax_c.h"
using
namespace
LAMMPS_NS
;
enum
{
KEYWORD
,
COMPUTE
,
FIX
,
VARIABLE
};
/* ---------------------------------------------------------------------- */
ComputeSpecAtom
::
ComputeSpecAtom
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
<
4
)
error
->
all
(
FLERR
,
"Illegal compute reax/c/atom command"
);
peratom_flag
=
1
;
nvalues
=
narg
-
3
;
if
(
nvalues
==
1
)
size_peratom_cols
=
0
;
else
size_peratom_cols
=
nvalues
;
// Initiate reaxc
reaxc
=
(
PairReaxC
*
)
force
->
pair_match
(
"reax/c"
,
1
);
pack_choice
=
new
FnPtrPack
[
nvalues
];
int
i
;
for
(
int
iarg
=
3
;
iarg
<
narg
;
iarg
++
)
{
i
=
iarg
-
3
;
// standard lammps attributes
if
(
strcmp
(
arg
[
iarg
],
"q"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_q
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"x"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_x
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"y"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_y
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"z"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_z
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"vx"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_vx
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"vy"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_vy
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"vz"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_vz
;
// from pair_reax_c
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo01"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo01
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo02"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo02
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo03"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo03
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo04"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo04
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo05"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo05
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo06"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo06
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo07"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo07
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo08"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo08
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo09"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo09
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo10"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo10
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo11"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo11
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo12"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo12
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo13"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo13
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo14"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo14
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo15"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo15
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo16"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo16
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo17"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo17
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo18"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo18
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo19"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo19
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo20"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo20
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo21"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo21
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo22"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo22
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo23"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo23
;
}
else
if
(
strcmp
(
arg
[
iarg
],
"abo24"
)
==
0
)
{
pack_choice
[
i
]
=
&
ComputeSpecAtom
::
pack_abo24
;
}
else
error
->
all
(
FLERR
,
"Invalid keyword in compute reax/c/atom command"
);
}
nmax
=
0
;
vector
=
NULL
;
array
=
NULL
;
}
/* ---------------------------------------------------------------------- */
ComputeSpecAtom
::~
ComputeSpecAtom
()
{
delete
[]
pack_choice
;
memory
->
destroy
(
vector
);
memory
->
destroy
(
array
);
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
compute_peratom
()
{
invoked_peratom
=
update
->
ntimestep
;
// grow vector or array if necessary
if
(
atom
->
nmax
>
nmax
)
{
nmax
=
atom
->
nmax
;
if
(
nvalues
==
1
)
{
memory
->
destroy
(
vector
);
memory
->
create
(
vector
,
nmax
,
"property/atom:vector"
);
vector_atom
=
vector
;
}
else
{
memory
->
destroy
(
array
);
memory
->
create
(
array
,
nmax
,
nvalues
,
"property/atom:array"
);
array_atom
=
array
;
}
}
// fill vector or array with per-atom values
if
(
nvalues
==
1
)
{
buf
=
vector
;
(
this
->*
pack_choice
[
0
])(
0
);
}
else
{
if
(
nmax
>
0
)
{
buf
=
&
array
[
0
][
0
];
for
(
int
n
=
0
;
n
<
nvalues
;
n
++
)
(
this
->*
pack_choice
[
n
])(
n
);
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double
ComputeSpecAtom
::
memory_usage
()
{
double
bytes
=
nmax
*
nvalues
*
sizeof
(
double
);
return
bytes
;
}
/* ----------------------------------------------------------------------
one method for every keyword compute property/atom can output
the atom property is packed into buf starting at n with stride nvalues
customize a new keyword by adding a method
------------------------------------------------------------------------- */
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_q
(
int
n
)
{
double
*
q
=
atom
->
q
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
q
[
i
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_x
(
int
n
)
{
double
**
x
=
atom
->
x
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
x
[
i
][
0
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_y
(
int
n
)
{
double
**
x
=
atom
->
x
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
x
[
i
][
1
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_z
(
int
n
)
{
double
**
x
=
atom
->
x
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
x
[
i
][
2
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_vx
(
int
n
)
{
double
**
v
=
atom
->
v
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
v
[
i
][
0
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_vy
(
int
n
)
{
double
**
v
=
atom
->
v
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
v
[
i
][
1
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_vz
(
int
n
)
{
double
**
v
=
atom
->
v
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
v
[
i
][
2
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo01
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
0
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo02
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
1
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo03
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
2
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo04
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
3
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo05
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
4
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo06
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
5
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo07
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
6
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo08
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
7
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo09
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
8
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo10
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
9
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo11
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
10
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo12
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
11
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo13
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
12
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo14
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
13
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo15
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
14
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo16
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
15
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo17
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
16
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo18
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
17
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo19
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
18
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo20
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
19
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo21
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
20
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo22
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
21
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo23
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
22
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
void
ComputeSpecAtom
::
pack_abo24
(
int
n
)
{
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
buf
[
n
]
=
reaxc
->
tmpbo
[
i
][
23
];
else
buf
[
n
]
=
0.0
;
n
+=
nvalues
;
}
}
/* ---------------------------------------------------------------------- */
Event Timeline
Log In to Comment