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compute_damage_atom.cpp
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Created
Sat, Jul 13, 15:15
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3 KB
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text/x-c
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Mon, Jul 15, 15:15 (2 d)
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rLAMMPS lammps
compute_damage_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.
------------------------------------------------------------------------- */
/* ----------------------------------------------------------------------
Contributing author: Mike Parks (SNL)
------------------------------------------------------------------------- */
#include <string.h>
#include "compute_damage_atom.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "comm.h"
#include "force.h"
#include "pair_peri_pmb.h"
#include "fix_peri_neigh.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeDamageAtom
::
ComputeDamageAtom
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal compute damage/atom command"
);
peratom_flag
=
1
;
size_peratom_cols
=
0
;
nmax
=
0
;
damage
=
NULL
;
}
/* ---------------------------------------------------------------------- */
ComputeDamageAtom
::~
ComputeDamageAtom
()
{
memory
->
destroy
(
damage
);
}
/* ---------------------------------------------------------------------- */
void
ComputeDamageAtom
::
init
()
{
int
count
=
0
;
for
(
int
i
=
0
;
i
<
modify
->
ncompute
;
i
++
)
if
(
strcmp
(
modify
->
compute
[
i
]
->
style
,
"damage/peri"
)
==
0
)
count
++
;
if
(
count
>
1
&&
comm
->
me
==
0
)
error
->
warning
(
FLERR
,
"More than one compute damage/atom"
);
// find associated PERI_NEIGH fix that must exist
ifix_peri
=
-
1
;
for
(
int
i
=
0
;
i
<
modify
->
nfix
;
i
++
)
if
(
strcmp
(
modify
->
fix
[
i
]
->
style
,
"PERI_NEIGH"
)
==
0
)
ifix_peri
=
i
;
if
(
ifix_peri
==
-
1
)
error
->
all
(
FLERR
,
"Compute damage/atom requires peridynamic potential"
);
}
/* ---------------------------------------------------------------------- */
void
ComputeDamageAtom
::
compute_peratom
()
{
invoked_peratom
=
update
->
ntimestep
;
// grow damage array if necessary
if
(
atom
->
nmax
>
nmax
)
{
memory
->
destroy
(
damage
);
nmax
=
atom
->
nmax
;
memory
->
create
(
damage
,
nmax
,
"damage/atom:damage"
);
vector_atom
=
damage
;
}
// compute damage for each atom in group
int
nlocal
=
atom
->
nlocal
;
int
*
mask
=
atom
->
mask
;
double
*
vfrac
=
atom
->
vfrac
;
double
*
vinter
=
((
FixPeriNeigh
*
)
modify
->
fix
[
ifix_peri
])
->
vinter
;
tagint
**
partner
=
((
FixPeriNeigh
*
)
modify
->
fix
[
ifix_peri
])
->
partner
;
int
*
npartner
=
((
FixPeriNeigh
*
)
modify
->
fix
[
ifix_peri
])
->
npartner
;
int
i
,
j
,
jj
,
jnum
;
double
damage_temp
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
{
if
(
mask
[
i
]
&
groupbit
)
{
jnum
=
npartner
[
i
];
damage_temp
=
0.0
;
for
(
jj
=
0
;
jj
<
jnum
;
jj
++
)
{
if
(
partner
[
i
][
jj
]
==
0
)
continue
;
// look up local index of this partner particle
// skip if particle is "lost"
j
=
atom
->
map
(
partner
[
i
][
jj
]);
if
(
j
<
0
)
continue
;
damage_temp
+=
vfrac
[
j
];
}
if
(
vinter
[
i
]
!=
0.0
)
damage
[
i
]
=
1.0
-
damage_temp
/
vinter
[
i
];
else
damage
[
i
]
=
0.0
;
}
else
damage
[
i
]
=
0.0
;
}
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double
ComputeDamageAtom
::
memory_usage
()
{
double
bytes
=
nmax
*
sizeof
(
double
);
return
bytes
;
}
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