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compute_reduce_region.cpp
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Tue, Aug 6, 11:48
Size
7 KB
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text/x-c
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Thu, Aug 8, 11:48 (2 d)
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blob
Format
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19670904
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rLAMMPS lammps
compute_reduce_region.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 <string.h>
#include <stdlib.h>
#include "compute_reduce_region.h"
#include "atom.h"
#include "update.h"
#include "modify.h"
#include "domain.h"
#include "group.h"
#include "region.h"
#include "fix.h"
#include "input.h"
#include "variable.h"
#include "memory.h"
#include "error.h"
using
namespace
LAMMPS_NS
;
enum
{
SUM
,
SUMSQ
,
MINN
,
MAXX
,
AVE
,
AVESQ
};
// also in ComputeReduce
enum
{
X
,
V
,
F
,
COMPUTE
,
FIX
,
VARIABLE
};
enum
{
PERATOM
,
LOCAL
};
#define INVOKED_VECTOR 2
#define INVOKED_ARRAY 4
#define INVOKED_PERATOM 8
#define INVOKED_LOCAL 16
#define BIG 1.0e20
/* ---------------------------------------------------------------------- */
ComputeReduceRegion
::
ComputeReduceRegion
(
LAMMPS
*
lmp
,
int
narg
,
char
**
arg
)
:
ComputeReduce
(
lmp
,
narg
,
arg
)
{}
/* ----------------------------------------------------------------------
calculate reduced value for one input M and return it
if flag = -1:
sum/min/max/ave all values in vector
for per-atom quantities, limit to atoms in group and region
if mode = MIN or MAX, also set index to which vector value wins
if flag >= 0: simply return vector[flag]
------------------------------------------------------------------------- */
double
ComputeReduceRegion
::
compute_one
(
int
m
,
int
flag
)
{
int
i
;
Region
*
region
=
domain
->
regions
[
iregion
];
region
->
prematch
();
// invoke the appropriate attribute,compute,fix,variable
// compute scalar quantity by summing over atom scalars
// only include atoms in group
index
=
-
1
;
double
**
x
=
atom
->
x
;
int
*
mask
=
atom
->
mask
;
int
nlocal
=
atom
->
nlocal
;
int
n
=
value2index
[
m
];
int
j
=
argindex
[
m
];
double
one
=
0.0
;
if
(
mode
==
MINN
)
one
=
BIG
;
if
(
mode
==
MAXX
)
one
=
-
BIG
;
if
(
which
[
m
]
==
X
)
{
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
x
[
i
][
j
],
i
);
}
else
one
=
x
[
flag
][
j
];
}
else
if
(
which
[
m
]
==
V
)
{
double
**
v
=
atom
->
v
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
v
[
i
][
j
],
i
);
}
else
one
=
v
[
flag
][
j
];
}
else
if
(
which
[
m
]
==
F
)
{
double
**
f
=
atom
->
f
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
f
[
i
][
j
],
i
);
}
else
one
=
f
[
flag
][
j
];
// invoke compute if not previously invoked
}
else
if
(
which
[
m
]
==
COMPUTE
)
{
Compute
*
compute
=
modify
->
compute
[
n
];
if
(
flavor
[
m
]
==
PERATOM
)
{
if
(
!
(
compute
->
invoked_flag
&
INVOKED_PERATOM
))
{
compute
->
compute_peratom
();
compute
->
invoked_flag
|=
INVOKED_PERATOM
;
}
if
(
j
==
0
)
{
double
*
compute_vector
=
compute
->
vector_atom
;
int
n
=
nlocal
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
compute_vector
[
i
],
i
);
}
else
one
=
compute_vector
[
flag
];
}
else
{
double
**
compute_array
=
compute
->
array_atom
;
int
n
=
nlocal
;
int
jm1
=
j
-
1
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
compute_array
[
i
][
jm1
],
i
);
}
else
one
=
compute_array
[
flag
][
jm1
];
}
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
if
(
!
(
compute
->
invoked_flag
&
INVOKED_LOCAL
))
{
compute
->
compute_local
();
compute
->
invoked_flag
|=
INVOKED_LOCAL
;
}
if
(
j
==
0
)
{
double
*
compute_vector
=
compute
->
vector_local
;
int
n
=
compute
->
size_local_rows
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
compute_vector
[
i
],
i
);
else
one
=
compute_vector
[
flag
];
}
else
{
double
**
compute_array
=
compute
->
array_local
;
int
n
=
compute
->
size_local_rows
;
int
jm1
=
j
-
1
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
compute_array
[
i
][
jm1
],
i
);
else
one
=
compute_array
[
flag
][
jm1
];
}
}
// check if fix frequency is a match
}
else
if
(
which
[
m
]
==
FIX
)
{
if
(
update
->
ntimestep
%
modify
->
fix
[
n
]
->
peratom_freq
)
error
->
all
(
FLERR
,
"Fix used in compute reduce not computed at "
"compatible time"
);
Fix
*
fix
=
modify
->
fix
[
n
];
if
(
flavor
[
m
]
==
PERATOM
)
{
if
(
j
==
0
)
{
double
*
fix_vector
=
fix
->
vector_atom
;
int
n
=
nlocal
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
n
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
fix_vector
[
i
],
i
);
}
else
one
=
fix_vector
[
flag
];
}
else
{
double
**
fix_array
=
fix
->
array_atom
;
int
jm1
=
j
-
1
;
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
fix_array
[
i
][
jm1
],
i
);
}
else
one
=
fix_array
[
flag
][
jm1
];
}
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
if
(
j
==
0
)
{
double
*
fix_vector
=
fix
->
vector_local
;
int
n
=
fix
->
size_local_rows
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
fix_vector
[
i
],
i
);
else
one
=
fix_vector
[
flag
];
}
else
{
double
**
fix_array
=
fix
->
array_local
;
int
n
=
fix
->
size_local_rows
;
int
jm1
=
j
-
1
;
if
(
flag
<
0
)
for
(
i
=
0
;
i
<
n
;
i
++
)
combine
(
one
,
fix_array
[
i
][
jm1
],
i
);
else
one
=
fix_array
[
flag
][
jm1
];
}
}
// evaluate atom-style variable
}
else
if
(
which
[
m
]
==
VARIABLE
)
{
if
(
atom
->
nmax
>
maxatom
)
{
maxatom
=
atom
->
nmax
;
memory
->
destroy
(
varatom
);
memory
->
create
(
varatom
,
maxatom
,
"reduce/region:varatom"
);
}
input
->
variable
->
compute_atom
(
n
,
igroup
,
varatom
,
1
,
0
);
if
(
flag
<
0
)
{
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
if
(
mask
[
i
]
&
groupbit
&&
region
->
match
(
x
[
i
][
0
],
x
[
i
][
1
],
x
[
i
][
2
]))
combine
(
one
,
varatom
[
i
],
i
);
}
else
one
=
varatom
[
flag
];
}
return
one
;
}
/* ---------------------------------------------------------------------- */
bigint
ComputeReduceRegion
::
count
(
int
m
)
{
int
n
=
value2index
[
m
];
if
(
which
[
m
]
==
X
||
which
[
m
]
==
V
||
which
[
m
]
==
F
)
return
group
->
count
(
igroup
,
iregion
);
else
if
(
which
[
m
]
==
COMPUTE
)
{
Compute
*
compute
=
modify
->
compute
[
n
];
if
(
flavor
[
m
]
==
PERATOM
)
{
return
group
->
count
(
igroup
,
iregion
);
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
bigint
ncount
=
compute
->
size_local_rows
;
bigint
ncountall
;
MPI_Allreduce
(
&
ncount
,
&
ncountall
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
return
ncountall
;
}
}
else
if
(
which
[
m
]
==
FIX
)
{
Fix
*
fix
=
modify
->
fix
[
n
];
if
(
flavor
[
m
]
==
PERATOM
)
{
return
group
->
count
(
igroup
,
iregion
);
}
else
if
(
flavor
[
m
]
==
LOCAL
)
{
bigint
ncount
=
fix
->
size_local_rows
;
bigint
ncountall
;
MPI_Allreduce
(
&
ncount
,
&
ncountall
,
1
,
MPI_DOUBLE
,
MPI_SUM
,
world
);
return
ncountall
;
}
}
else
if
(
which
[
m
]
==
VARIABLE
)
return
group
->
count
(
igroup
,
iregion
);
bigint
dummy
=
0
;
return
dummy
;
}
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