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compute_meso_e_atom.cpp
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Created
Tue, Jul 30, 02:21
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text/x-c
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Thu, Aug 1, 02:21 (1 d, 23 h)
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rLAMMPS lammps
compute_meso_e_atom.cpp
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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.
------------------------------------------------------------------------- */
#include <string.h>
#include "compute_meso_e_atom.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeMesoEAtom
::
ComputeMesoEAtom
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Number of arguments for compute meso/e/atom command != 3"
);
if
(
atom
->
e_flag
!=
1
)
error
->
all
(
FLERR
,
"compute meso/e/atom command requires atom_style with energy (e.g. meso)"
);
peratom_flag
=
1
;
size_peratom_cols
=
0
;
nmax
=
0
;
evector
=
NULL
;
}
/* ---------------------------------------------------------------------- */
ComputeMesoEAtom
::~
ComputeMesoEAtom
()
{
memory
->
sfree
(
evector
);
}
/* ---------------------------------------------------------------------- */
void
ComputeMesoEAtom
::
init
()
{
int
count
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
ncompute
;
i
++
)
if
(
strcmp
(
modify
->
compute
[
i
]
->
style
,
"evector/atom"
)
==
0
)
count
++
;
if
(
count
>
1
&&
comm
->
me
==
0
)
error
->
warning
(
FLERR
,
"More than one compute evector/atom"
);
}
/* ---------------------------------------------------------------------- */
void
ComputeMesoEAtom
::
compute_peratom
()
{
invoked_peratom
=
update
->
ntimestep
;
// grow evector array if necessary
if
(
atom
->
nmax
>
nmax
)
{
memory
->
sfree
(
evector
);
nmax
=
atom
->
nmax
;
evector
=
(
double
*
)
memory
->
smalloc
(
nmax
*
sizeof
(
double
),
"evector/atom:evector"
);
vector_atom
=
evector
;
}
double
*
e
=
atom
->
e
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
evector
[
i
]
=
e
[
i
];
}
else
{
evector
[
i
]
=
0.0
;
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double
ComputeMesoEAtom
::
memory_usage
()
{
double
bytes
=
nmax
*
sizeof
(
double
);
return
bytes
;
}
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