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compute_erotate_sphere.cpp
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Tue, Oct 8, 06:06
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text/x-c
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Thu, Oct 10, 06:06 (1 d, 23 h)
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rLAMMPS lammps
compute_erotate_sphere.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_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
;
}
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