Page Menu
Home
c4science
Search
Configure Global Search
Log In
Files
F86727188
fix_external.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
Tue, Oct 8, 06:40
Size
8 KB
Mime Type
text/x-c
Expires
Thu, Oct 10, 06:40 (2 d)
Engine
blob
Format
Raw Data
Handle
21474936
Attached To
rLAMMPS lammps
fix_external.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 <stdio.h>
#include <string.h>
#include <stdlib.h>
#include "fix_external.h"
#include "atom.h"
#include "update.h"
#include "memory.h"
#include "error.h"
#include "force.h"
using
namespace
LAMMPS_NS
;
using
namespace
FixConst
;
enum
{
PF_CALLBACK
,
PF_ARRAY
};
/* ---------------------------------------------------------------------- */
FixExternal
::
FixExternal
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Fix
(
lmp
,
narg
,
arg
),
fexternal
(
NULL
)
{
if
(
narg
<
4
)
error
->
all
(
FLERR
,
"Illegal fix external command"
);
scalar_flag
=
1
;
global_freq
=
1
;
virial_flag
=
1
;
extscalar
=
1
;
if
(
strcmp
(
arg
[
3
],
"pf/callback"
)
==
0
)
{
if
(
narg
!=
6
)
error
->
all
(
FLERR
,
"Illegal fix external command"
);
mode
=
PF_CALLBACK
;
ncall
=
force
->
inumeric
(
FLERR
,
arg
[
4
]);
napply
=
force
->
inumeric
(
FLERR
,
arg
[
5
]);
if
(
ncall
<=
0
||
napply
<=
0
)
error
->
all
(
FLERR
,
"Illegal fix external command"
);
}
else
if
(
strcmp
(
arg
[
3
],
"pf/array"
)
==
0
)
{
if
(
narg
!=
5
)
error
->
all
(
FLERR
,
"Illegal fix external command"
);
mode
=
PF_ARRAY
;
napply
=
force
->
inumeric
(
FLERR
,
arg
[
4
]);
if
(
napply
<=
0
)
error
->
all
(
FLERR
,
"Illegal fix external command"
);
}
else
error
->
all
(
FLERR
,
"Illegal fix external command"
);
callback
=
NULL
;
// perform initial allocation of atom-based array
// register with Atom class
grow_arrays
(
atom
->
nmax
);
atom
->
add_callback
(
0
);
user_energy
=
0.0
;
}
/* ---------------------------------------------------------------------- */
FixExternal
::~
FixExternal
()
{
// unregister callbacks to this fix from Atom class
atom
->
delete_callback
(
id
,
0
);
memory
->
destroy
(
fexternal
);
}
/* ---------------------------------------------------------------------- */
int
FixExternal
::
setmask
()
{
int
mask
=
0
;
if
(
mode
==
PF_CALLBACK
||
mode
==
PF_ARRAY
)
{
mask
|=
PRE_REVERSE
;
mask
|=
POST_FORCE
;
mask
|=
THERMO_ENERGY
;
mask
|=
MIN_POST_FORCE
;
}
return
mask
;
}
/* ---------------------------------------------------------------------- */
void
FixExternal
::
init
()
{
if
(
mode
==
PF_CALLBACK
&&
callback
==
NULL
)
error
->
all
(
FLERR
,
"Fix external callback function not set"
);
}
/* ---------------------------------------------------------------------- */
void
FixExternal
::
setup
(
int
vflag
)
{
post_force
(
vflag
);
}
/* --------------------------------------------------------------------- */
void
FixExternal
::
setup_pre_reverse
(
int
eflag
,
int
vflag
)
{
pre_reverse
(
eflag
,
vflag
);
}
/* ---------------------------------------------------------------------- */
void
FixExternal
::
min_setup
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ----------------------------------------------------------------------
store eflag, so can use it in post_force to tally per-atom energies
------------------------------------------------------------------------- */
void
FixExternal
::
pre_reverse
(
int
eflag
,
int
vflag
)
{
eflag_caller
=
eflag
;
}
/* ---------------------------------------------------------------------- */
void
FixExternal
::
post_force
(
int
vflag
)
{
bigint
ntimestep
=
update
->
ntimestep
;
int
eflag
=
eflag_caller
;
if
(
eflag
||
vflag
)
ev_setup
(
eflag
,
vflag
);
else
evflag
=
0
;
// invoke the callback in driver program
// it will fill fexternal with forces
if
(
mode
==
PF_CALLBACK
&&
ntimestep
%
ncall
==
0
)
(
this
->
callback
)(
ptr_caller
,
update
->
ntimestep
,
atom
->
nlocal
,
atom
->
tag
,
atom
->
x
,
fexternal
);
// add forces from fexternal to atoms in group
if
(
ntimestep
%
napply
==
0
)
{
double
**
f
=
atom
->
f
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
f
[
i
][
0
]
+=
fexternal
[
i
][
0
];
f
[
i
][
1
]
+=
fexternal
[
i
][
1
];
f
[
i
][
2
]
+=
fexternal
[
i
][
2
];
}
}
}
/* ---------------------------------------------------------------------- */
void
FixExternal
::
min_post_force
(
int
vflag
)
{
post_force
(
vflag
);
}
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to global energy
do not just return if eflag_global is not set
input script could access this quantity via compute_scalar()
even if eflag is not set on a particular timestep
------------------------------------------------------------------------- */
void
FixExternal
::
set_energy_global
(
double
caller_energy
)
{
user_energy
=
caller_energy
;
}
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to global virial
------------------------------------------------------------------------- */
void
FixExternal
::
set_virial_global
(
double
*
caller_virial
)
{
if
(
!
vflag_global
)
return
;
for
(
int
i
=
0
;
i
<
6
;
i
++
)
virial
[
i
]
=
caller_virial
[
i
];
}
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to peratom energy
------------------------------------------------------------------------- */
void
FixExternal
::
set_energy_peratom
(
double
*
caller_energy
)
{
if
(
!
eflag_atom
)
return
;
int
nlocal
=
atom
->
nlocal
;
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
eatom
[
i
]
=
caller_energy
[
i
];
}
/* ----------------------------------------------------------------------
caller invokes this method to set its contribution to peratom virial
------------------------------------------------------------------------- */
void
FixExternal
::
set_virial_peratom
(
double
**
caller_virial
)
{
int
i
,
j
;
if
(
!
vflag_atom
)
return
;
int
nlocal
=
atom
->
nlocal
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
for
(
j
=
0
;
j
<
6
;
j
++
)
vatom
[
i
][
j
]
=
caller_virial
[
i
][
j
];
}
/* ----------------------------------------------------------------------
potential energy of added force
up to user to set it via set_energy()
------------------------------------------------------------------------- */
double
FixExternal
::
compute_scalar
()
{
return
user_energy
;
}
/* ----------------------------------------------------------------------
memory usage of local atom-based array
------------------------------------------------------------------------- */
double
FixExternal
::
memory_usage
()
{
double
bytes
=
3
*
atom
->
nmax
*
sizeof
(
double
);
return
bytes
;
}
/* ----------------------------------------------------------------------
allocate atom-based array
------------------------------------------------------------------------- */
void
FixExternal
::
grow_arrays
(
int
nmax
)
{
memory
->
grow
(
fexternal
,
nmax
,
3
,
"external:fexternal"
);
}
/* ----------------------------------------------------------------------
copy values within local atom-based array
------------------------------------------------------------------------- */
void
FixExternal
::
copy_arrays
(
int
i
,
int
j
,
int
delflag
)
{
fexternal
[
j
][
0
]
=
fexternal
[
i
][
0
];
fexternal
[
j
][
1
]
=
fexternal
[
i
][
1
];
fexternal
[
j
][
2
]
=
fexternal
[
i
][
2
];
}
/* ----------------------------------------------------------------------
pack values in local atom-based array for exchange with another proc
------------------------------------------------------------------------- */
int
FixExternal
::
pack_exchange
(
int
i
,
double
*
buf
)
{
buf
[
0
]
=
fexternal
[
i
][
0
];
buf
[
1
]
=
fexternal
[
i
][
1
];
buf
[
2
]
=
fexternal
[
i
][
2
];
return
3
;
}
/* ----------------------------------------------------------------------
unpack values in local atom-based array from exchange with another proc
------------------------------------------------------------------------- */
int
FixExternal
::
unpack_exchange
(
int
nlocal
,
double
*
buf
)
{
fexternal
[
nlocal
][
0
]
=
buf
[
0
];
fexternal
[
nlocal
][
1
]
=
buf
[
1
];
fexternal
[
nlocal
][
2
]
=
buf
[
2
];
return
3
;
}
/* ----------------------------------------------------------------------
external caller sets a callback function to invoke in post_force()
------------------------------------------------------------------------- */
void
FixExternal
::
set_callback
(
FnPtr
caller_callback
,
void
*
caller_ptr
)
{
callback
=
caller_callback
;
ptr_caller
=
caller_ptr
;
}
Event Timeline
Log In to Comment