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compute_rotate_gran.cpp
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Created
Tue, Sep 3, 10:54
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Thu, Sep 5, 10:54 (2 d)
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rLAMMPS lammps
compute_rotate_gran.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 "mpi.h"
#include "compute_rotate_gran.h"
#include "atom.h"
#include "force.h"
#include "group.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
#define INERTIA3D 0.4
// moments of inertia for sphere and disk
#define INERTIA2D 0.5
/* ---------------------------------------------------------------------- */
ComputeRotateGran
::
ComputeRotateGran
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
"Illegal compute rotate/gran command"
);
if
(
atom
->
check_style
(
"granular"
)
==
0
)
error
->
all
(
"Must use atom style granular with compute rotate/gran"
);
scalar_flag
=
1
;
extensive
=
1
;
}
/* ---------------------------------------------------------------------- */
void
ComputeRotateGran
::
init
()
{
if
(
force
->
dimension
==
3
)
pfactor
=
0.5
*
force
->
mvv2e
*
INERTIA3D
;
else
pfactor
=
0.5
*
force
->
mvv2e
*
INERTIA2D
;
}
/* ---------------------------------------------------------------------- */
double
ComputeRotateGran
::
compute_scalar
()
{
double
**
phiv
=
atom
->
phiv
;
double
*
radius
=
atom
->
radius
;
double
*
rmass
=
atom
->
rmass
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
double
erot
=
0.0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
erot
+=
(
phiv
[
i
][
0
]
*
phiv
[
i
][
0
]
+
phiv
[
i
][
1
]
*
phiv
[
i
][
1
]
+
phiv
[
i
][
2
]
*
phiv
[
i
][
2
])
*
radius
[
i
]
*
radius
[
i
]
*
rmass
[
i
];
MPI_Allreduce
(
&
erot
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
scalar
*=
pfactor
;
return
scalar
;
}
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