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compute_gyration.cpp
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Thu, Aug 22, 03:08
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Sat, Aug 24, 03:08 (2 d)
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rLAMMPS lammps
compute_gyration.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 "compute_gyration.h"
#include "update.h"
#include "group.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
ComputeGyration
::
ComputeGyration
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
3
)
error
->
all
(
"Illegal compute gyration command"
);
scalar_flag
=
1
;
extscalar
=
0
;
}
/* ---------------------------------------------------------------------- */
void
ComputeGyration
::
init
()
{
masstotal
=
group
->
mass
(
igroup
);
}
/* ---------------------------------------------------------------------- */
double
ComputeGyration
::
compute_scalar
()
{
invoked_scalar
=
update
->
ntimestep
;
double
xcm
[
3
];
group
->
xcm
(
igroup
,
masstotal
,
xcm
);
scalar
=
group
->
gyration
(
igroup
,
masstotal
,
xcm
);
return
scalar
;
}
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