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angle_zero.cpp
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Created
Wed, Aug 21, 13:24
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4 KB
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text/x-c
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Fri, Aug 23, 13:24 (1 d, 23 h)
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18414845
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rLAMMPS lammps
angle_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 "angle_zero.h"
#include "atom.h"
#include "force.h"
#include "comm.h"
#include "math_const.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
using
namespace
MathConst
;
/* ---------------------------------------------------------------------- */
AngleZero
::
AngleZero
(
LAMMPS
*
lmp
)
:
Angle
(
lmp
),
coeffflag
(
1
)
{}
/* ---------------------------------------------------------------------- */
AngleZero
::~
AngleZero
()
{
if
(
allocated
&&
!
copymode
)
{
memory
->
destroy
(
setflag
);
memory
->
destroy
(
theta0
);
}
}
/* ---------------------------------------------------------------------- */
void
AngleZero
::
compute
(
int
eflag
,
int
vflag
)
{
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
0
;
}
/* ---------------------------------------------------------------------- */
void
AngleZero
::
settings
(
int
narg
,
char
**
arg
)
{
if
((
narg
!=
0
)
&&
(
narg
!=
1
))
error
->
all
(
FLERR
,
"Illegal angle_style command"
);
if
(
narg
==
1
)
{
if
(
strcmp
(
"nocoeff"
,
arg
[
0
])
==
0
)
coeffflag
=
0
;
else
error
->
all
(
FLERR
,
"Illegal angle_style command"
);
}
}
/* ---------------------------------------------------------------------- */
void
AngleZero
::
allocate
()
{
allocated
=
1
;
int
n
=
atom
->
nangletypes
;
memory
->
create
(
theta0
,
n
+
1
,
"angle:theta0"
);
memory
->
create
(
setflag
,
n
+
1
,
"angle:setflag"
);
for
(
int
i
=
1
;
i
<=
n
;
i
++
)
setflag
[
i
]
=
0
;
}
/* ----------------------------------------------------------------------
set coeffs for one or more types
------------------------------------------------------------------------- */
void
AngleZero
::
coeff
(
int
narg
,
char
**
arg
)
{
if
((
narg
<
1
)
||
(
coeffflag
&&
narg
>
2
))
error
->
all
(
FLERR
,
"Incorrect args for angle coefficients"
);
if
(
!
allocated
)
allocate
();
int
ilo
,
ihi
;
force
->
bounds
(
arg
[
0
],
atom
->
nangletypes
,
ilo
,
ihi
);
double
theta0_one
=
0.0
;
if
(
coeffflag
&&
(
narg
==
2
))
theta0_one
=
force
->
numeric
(
FLERR
,
arg
[
1
]);
// convert theta0 from degrees to radians
int
count
=
0
;
for
(
int
i
=
ilo
;
i
<=
ihi
;
i
++
)
{
setflag
[
i
]
=
1
;
theta0
[
i
]
=
theta0_one
/
180.0
*
MY_PI
;
count
++
;
}
if
(
count
==
0
)
error
->
all
(
FLERR
,
"Incorrect args for angle coefficients"
);
}
/* ---------------------------------------------------------------------- */
double
AngleZero
::
equilibrium_angle
(
int
i
)
{
return
theta0
[
i
];
}
/* ----------------------------------------------------------------------
proc 0 writes out coeffs to restart file
------------------------------------------------------------------------- */
void
AngleZero
::
write_restart
(
FILE
*
fp
)
{
fwrite
(
&
theta0
[
1
],
sizeof
(
double
),
atom
->
nangletypes
,
fp
);
}
/* ----------------------------------------------------------------------
proc 0 reads coeffs from restart file, bcasts them
------------------------------------------------------------------------- */
void
AngleZero
::
read_restart
(
FILE
*
fp
)
{
allocate
();
if
(
comm
->
me
==
0
)
{
fread
(
&
theta0
[
1
],
sizeof
(
double
),
atom
->
nangletypes
,
fp
);
}
MPI_Bcast
(
&
theta0
[
1
],
atom
->
nangletypes
,
MPI_DOUBLE
,
0
,
world
);
for
(
int
i
=
1
;
i
<=
atom
->
nangletypes
;
i
++
)
setflag
[
i
]
=
1
;
}
/* ----------------------------------------------------------------------
proc 0 writes to data file
------------------------------------------------------------------------- */
void
AngleZero
::
write_data
(
FILE
*
fp
)
{
for
(
int
i
=
1
;
i
<=
atom
->
nangletypes
;
i
++
)
fprintf
(
fp
,
"%d %g
\n
"
,
i
,
theta0
[
i
]
/
MY_PI
*
180.0
);
}
/* ---------------------------------------------------------------------- */
double
AngleZero
::
single
(
int
type
,
int
i1
,
int
i2
,
int
i3
)
{
return
0.0
;
}
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