Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F81494641
compute_erotate_sphere.cpp
No One
Temporary
Actions
Download File
Edit File
Delete File
View Transforms
Subscribe
Mute Notifications
Award Token
Subscribers
None
File Metadata
Details
File Info
Storage
Attached
Created
Fri, Sep 6, 09:06
Size
2 KB
Mime Type
text/x-c
Expires
Sun, Sep 8, 09:06 (2 d)
Engine
blob
Format
Raw Data
Handle
20450263
Attached To
rLAMMPS lammps
compute_erotate_sphere.cpp
View Options
/* ----------------------------------------------------------------------
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_erotate_sphere.h"
#include "atom.h"
#include "atom_vec.h"
#include "update.h"
#include "force.h"
#include "domain.h"
#include "group.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
#define INERTIA 0.4
// moment of inertia prefactor for sphere
/* ---------------------------------------------------------------------- */
ComputeERotateSphere
::
ComputeERotateSphere
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
FLERR
,
"Illegal compute erotate/sphere command"
);
scalar_flag
=
1
;
extscalar
=
1
;
// error check
if
(
!
atom
->
sphere_flag
)
error
->
all
(
FLERR
,
"Compute erotate/sphere requires atom style sphere"
);
}
/* ---------------------------------------------------------------------- */
void
ComputeERotateSphere
::
init
()
{
pfactor
=
0.5
*
force
->
mvv2e
*
INERTIA
;
}
/* ---------------------------------------------------------------------- */
double
ComputeERotateSphere
::
compute_scalar
()
{
invoked_scalar
=
update
->
ntimestep
;
double
**
omega
=
atom
->
omega
;
double
*
radius
=
atom
->
radius
;
double
*
rmass
=
atom
->
rmass
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
// sum rotational energy for each particle
// point particles will not contribute, due to radius = 0.0
double
erotate
=
0.0
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
erotate
+=
(
omega
[
i
][
0
]
*
omega
[
i
][
0
]
+
omega
[
i
][
1
]
*
omega
[
i
][
1
]
+
omega
[
i
][
2
]
*
omega
[
i
][
2
])
*
radius
[
i
]
*
radius
[
i
]
*
rmass
[
i
];
MPI_Allreduce
(
&
erotate
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
scalar
*=
pfactor
;
return
scalar
;
}
Event Timeline
Log In to Comment