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bond_zero.cpp
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Created
Tue, Oct 15, 01:10
Size
4 KB
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text/x-c
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Thu, Oct 17, 01:10 (1 d, 23 h)
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rLAMMPS lammps
bond_zero.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: Carsten Svaneborg (SDU)
------------------------------------------------------------------------- */
#include <math.h>
#include <stdlib.h>
#include <string.h>
#include "bond_zero.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
/* ---------------------------------------------------------------------- */
BondZero
::
BondZero
(
LAMMPS
*
lmp
)
:
Bond
(
lmp
),
coeffflag
(
1
)
{}
/* ---------------------------------------------------------------------- */
BondZero
::~
BondZero
()
{
if
(
allocated
&&
!
copymode
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
r0
);
}
}
/* ---------------------------------------------------------------------- */
void
BondZero
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
0
;
}
/* ---------------------------------------------------------------------- */
void
BondZero
::
settings
(
int
narg
,
char
**
arg
)
{
if
((
narg
!=
0
)
&&
(
narg
!=
1
))
error
->
all
(
FLERR
,
"Illegal bond_style command"
);
if
(
narg
==
1
)
{
if
(
strcmp
(
"nocoeff"
,
arg
[
0
])
==
0
)
coeffflag
=
0
;
else
error
->
all
(
FLERR
,
"Illegal bond_style command"
);
}
}
/* ---------------------------------------------------------------------- */
void
BondZero
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
nbondtypes
;
memory
->
create
(
r0
,
n
+
1
,
"bond:r0"
);
memory
->
create
(
setflag
,
n
+
1
,
"bond:setflag"
);
for
(
int
i
=
1
;
i
<=
n
;
i
++
)
setflag
[
i
]
=
0
;
}
/* ----------------------------------------------------------------------
set coeffs for one or more types
------------------------------------------------------------------------- */
void
BondZero
::
coeff
(
int
narg
,
char
**
arg
)
{
if
((
narg
<
1
)
||
(
coeffflag
&&
narg
>
2
))
error
->
all
(
FLERR
,
"Incorrect args for bond coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
;
force
->
bounds
(
arg
[
0
],
atom
->
nbondtypes
,
ilo
,
ihi
);
double
r0_one
=
0.0
;
if
(
coeffflag
&&
(
narg
==
2
))
r0_one
=
force
->
numeric
(
FLERR
,
arg
[
1
]);
int
count
=
0
;
for
(
int
i
=
ilo
;
i
<=
ihi
;
i
++
)
{
setflag
[
i
]
=
1
;
r0
[
i
]
=
r0_one
;
count
++
;
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for bond coefficients"
);
}
/* ----------------------------------------------------------------------
return an equilbrium bond length
------------------------------------------------------------------------- */
double
BondZero
::
equilibrium_distance
(
int
i
)
{
return
r0
[
i
];
}
/* ----------------------------------------------------------------------
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void
BondZero
::
write_restart
(
FILE
*
fp
)
{
fwrite
(
&
r0
[
1
],
sizeof
(
double
),
atom
->
nbondtypes
,
fp
);
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void
BondZero
::
read_restart
(
FILE
*
fp
)
{
allocate
();
if
(
comm
->
me
==
0
)
{
fread
(
&
r0
[
1
],
sizeof
(
double
),
atom
->
nbondtypes
,
fp
);
}
MPI_Bcast
(
&
r0
[
1
],
atom
->
nbondtypes
,
MPI_DOUBLE
,
0
,
world
);
for
(
int
i
=
1
;
i
<=
atom
->
nbondtypes
;
i
++
)
setflag
[
i
]
=
1
;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void
BondZero
::
write_data
(
FILE
*
fp
)
{
for
(
int
i
=
1
;
i
<=
atom
->
nbondtypes
;
i
++
)
fprintf
(
fp
,
"%d %g
\n
"
,
i
,
r0
[
i
]);
}
/* ---------------------------------------------------------------------- */
double
BondZero
::
single
(
int
type
,
double
rsq
,
int
i
,
int
j
,
double
&
fforce
)
{
return
0.0
;
}
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