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Fri, Sep 27, 21:45
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16 KB
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text/x-c
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Sun, Sep 29, 21:45 (2 d)
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blob
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rLAMMPS lammps
compute_spec_atom.cpp
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/* ----------------------------------------------------------------------
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_reaxc.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"
,
0
);
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_reaxc
}
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
;
}
}
/* ---------------------------------------------------------------------- */
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