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compute_event_displace.cpp
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Created
Thu, Aug 22, 09:10
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4 KB
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text/x-c
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Sat, Aug 24, 09:10 (2 d)
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blob
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20085319
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rLAMMPS lammps
compute_event_displace.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: Mike Brown (SNL)
------------------------------------------------------------------------- */
#include "mpi.h"
#include "math.h"
#include "stdlib.h"
#include "string.h"
#include "compute_event_displace.h"
#include "atom.h"
#include "domain.h"
#include "modify.h"
#include "fix_event.h"
#include "memory.h"
#include "error.h"
#include "update.h"
using
namespace
LAMMPS_NS
;
#define INVOKED_SCALAR 1
/* ---------------------------------------------------------------------- */
ComputeEventDisplace
::
ComputeEventDisplace
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
Compute
(
lmp
,
narg
,
arg
)
{
if
(
narg
!=
4
)
error
->
all
(
"Illegal compute event/displace command"
);
scalar_flag
=
1
;
extscalar
=
0
;
double
displace_dist
=
atof
(
arg
[
3
]);
if
(
displace_dist
<=
0.0
)
error
->
all
(
"Distance must be > 0 for compute event/displace"
);
displace_distsq
=
displace_dist
*
displace_dist
;
// fix event ID will be set later by PRD
id_event
=
NULL
;
}
/* ---------------------------------------------------------------------- */
ComputeEventDisplace
::~
ComputeEventDisplace
()
{
delete
[]
id_event
;
}
/* ---------------------------------------------------------------------- */
void
ComputeEventDisplace
::
init
()
{
// if id_event is not set, this compute is not active
// if set by PRD, then find fix which stores original atom coords
// check if it is correct style
if
(
id_event
!=
NULL
)
{
int
ifix
=
modify
->
find_fix
(
id_event
);
if
(
ifix
<
0
)
error
->
all
(
"Could not find compute event/displace fix ID"
);
fix_event
=
(
FixEvent
*
)
modify
->
fix
[
ifix
];
if
(
strcmp
(
fix_event
->
style
,
"EVENT/PRD"
)
!=
0
&&
strcmp
(
fix_event
->
style
,
"EVENT/TAD"
)
!=
0
)
error
->
all
(
"Compute event/displace has invalid fix event assigned"
);
}
triclinic
=
domain
->
triclinic
;
}
/* ----------------------------------------------------------------------
return non-zero if an atom has moved > displace_dist since last event
------------------------------------------------------------------------- */
double
ComputeEventDisplace
::
compute_scalar
()
{
invoked_scalar
=
update
->
ntimestep
;
if
(
id_event
==
NULL
)
return
0.0
;
double
event
=
0.0
;
double
**
xevent
=
fix_event
->
array_atom
;
double
**
x
=
atom
->
x
;
int
*
mask
=
atom
->
mask
;
int
*
image
=
atom
->
image
;
int
nlocal
=
atom
->
nlocal
;
double
*
h
=
domain
->
h
;
double
xprd
=
domain
->
xprd
;
double
yprd
=
domain
->
yprd
;
double
zprd
=
domain
->
zprd
;
int
xbox
,
ybox
,
zbox
;
double
dx
,
dy
,
dz
,
rsq
;
if
(
triclinic
==
0
)
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
xbox
=
(
image
[
i
]
&
1023
)
-
512
;
ybox
=
(
image
[
i
]
>>
10
&
1023
)
-
512
;
zbox
=
(
image
[
i
]
>>
20
)
-
512
;
dx
=
x
[
i
][
0
]
+
xbox
*
xprd
-
xevent
[
i
][
0
];
dy
=
x
[
i
][
1
]
+
ybox
*
yprd
-
xevent
[
i
][
1
];
dz
=
x
[
i
][
2
]
+
zbox
*
zprd
-
xevent
[
i
][
2
];
rsq
=
dx
*
dx
+
dy
*
dy
+
dz
*
dz
;
if
(
rsq
>=
displace_distsq
)
{
event
=
1.0
;
break
;
}
}
}
else
{
for
(
int
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
)
{
xbox
=
(
image
[
i
]
&
1023
)
-
512
;
ybox
=
(
image
[
i
]
>>
10
&
1023
)
-
512
;
zbox
=
(
image
[
i
]
>>
20
)
-
512
;
dx
=
x
[
i
][
0
]
+
h
[
0
]
*
xbox
+
h
[
5
]
*
ybox
+
h
[
4
]
*
zbox
-
xevent
[
i
][
0
];
dy
=
x
[
i
][
1
]
+
h
[
1
]
*
ybox
+
h
[
3
]
*
zbox
-
xevent
[
i
][
1
];
dz
=
x
[
i
][
2
]
+
h
[
2
]
*
zbox
-
xevent
[
i
][
2
];
rsq
=
dx
*
dx
+
dy
*
dy
+
dz
*
dz
;
if
(
rsq
>=
displace_distsq
)
{
event
=
1.0
;
break
;
}
}
}
MPI_Allreduce
(
&
event
,
&
scalar
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
return
scalar
;
}
/* ---------------------------------------------------------------------- */
void
ComputeEventDisplace
::
reset_extra_compute_fix
(
char
*
id_new
)
{
delete
[]
id_event
;
id_event
=
NULL
;
if
(
id_new
==
NULL
)
return
;
int
n
=
strlen
(
id_new
)
+
1
;
id_event
=
new
char
[
n
];
strcpy
(
id_event
,
id_new
);
}
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