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compute_etotal_atom.cpp
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Thu, Oct 10, 22:39
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3 KB
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text/x-c
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Sat, Oct 12, 22:39 (2 d)
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rLAMMPS lammps
compute_etotal_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_etotal_atom.h"
#include "atom.h"
#include "modify.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeEtotalAtom
::
ComputeEtotalAtom
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
4
)
error
->
all
(
"Illegal compute etotal/atom command"
);
// store epair ID used by energy computation
int
n
=
strlen
(
arg
[
3
])
+
1
;
id_pre
=
new
char
[
n
];
strcpy
(
id_pre
,
arg
[
3
]);
peratom_flag
=
1
;
size_peratom
=
0
;
nmax
=
0
;
etotal
=
NULL
;
}
/* ---------------------------------------------------------------------- */
ComputeEtotalAtom
::~
ComputeEtotalAtom
()
{
delete
[]
id_pre
;
memory
->
sfree
(
etotal
);
}
/* ---------------------------------------------------------------------- */
void
ComputeEtotalAtom
::
init
()
{
int
count
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
ncompute
;
i
++
)
if
(
strcmp
(
modify
->
compute
[
i
]
->
style
,
"etotal/atom"
)
==
0
)
count
++
;
if
(
count
>
1
&&
comm
->
me
==
0
)
error
->
warning
(
"More than one compute etotal/atom"
);
// set epair Compute used by this compute
int
icompute
=
modify
->
find_compute
(
id_pre
);
if
(
icompute
<
0
)
error
->
all
(
"Could not find compute etotal/atom pre-compute ID"
);
compute_epair
=
modify
->
compute
[
icompute
];
}
/* ---------------------------------------------------------------------- */
void
ComputeEtotalAtom
::
compute_peratom
()
{
// grow etotal array if necessary
if
(
atom
->
nlocal
>
nmax
)
{
memory
->
sfree
(
etotal
);
nmax
=
atom
->
nmax
;
etotal
=
(
double
*
)
memory
->
smalloc
(
nmax
*
sizeof
(
double
),
"compute/etotal/atom:etotal"
);
scalar_atom
=
etotal
;
}
// compute total energy for each atom in group
double
*
epair
=
compute_epair
->
scalar_atom
;
double
mvv2e
=
force
->
mvv2e
;
double
**
v
=
atom
->
v
;
double
*
mass
=
atom
->
mass
;
double
*
rmass
=
atom
->
rmass
;
int
*
mask
=
atom
->
mask
;
int
*
type
=
atom
->
type
;
int
nlocal
=
atom
->
nlocal
;
double
ke
;
if
(
mass
)
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
ke
=
0.5
*
mvv2e
*
mass
[
type
[
i
]]
*
(
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
]);
etotal
[
i
]
=
ke
+
epair
[
i
];
}
}
else
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
ke
=
0.5
*
mvv2e
*
rmass
[
i
]
*
(
v
[
i
][
0
]
*
v
[
i
][
0
]
+
v
[
i
][
1
]
*
v
[
i
][
1
]
+
v
[
i
][
2
]
*
v
[
i
][
2
]);
etotal
[
i
]
=
ke
+
epair
[
i
];
}
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
int
ComputeEtotalAtom
::
memory_usage
()
{
int
bytes
=
nmax
*
sizeof
(
double
);
return
bytes
;
}
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