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lammps_data_write.cpp
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Created
Sat, Sep 7, 04:28
Size
6 KB
Mime Type
text/x-c
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Mon, Sep 9, 04:28 (2 d)
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blob
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Raw Data
Handle
20440698
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rLAMMPS lammps
lammps_data_write.cpp
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#include "stdlib.h"
#include "string.h"
#include "lammps_data_write.h"
#include "memory.h"
#include "error.h"
#define DELTA 4;
enum
{
INT
,
DOUBLE
,
DOUBLE2
};
/* ---------------------------------------------------------------------- */
LAMMPSDataWrite
::
LAMMPSDataWrite
(
MPI_Comm
caller_comm
)
:
Send2One
(
caller_comm
)
{
outfile
=
NULL
;
nheader
=
maxheader
=
0
;
format
=
NULL
;
headtype
=
NULL
;
ihead
=
NULL
;
dhead
=
NULL
;
ddhead
=
NULL
;
nper
=
maxper
=
0
;
atomtype
=
NULL
;
ivec
=
NULL
;
dvec
=
NULL
;
stride
=
NULL
;
}
/* ---------------------------------------------------------------------- */
LAMMPSDataWrite
::~
LAMMPSDataWrite
()
{
delete
[]
outfile
;
for
(
int
i
=
0
;
i
<
nheader
;
i
++
)
delete
[]
format
[
i
];
memory
->
sfree
(
format
);
memory
->
sfree
(
headtype
);
memory
->
sfree
(
ihead
);
memory
->
sfree
(
dhead
);
memory
->
destroy_2d_double_array
(
ddhead
);
memory
->
sfree
(
atomtype
);
memory
->
sfree
(
ivec
);
memory
->
sfree
(
dvec
);
memory
->
sfree
(
stride
);
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
pre
()
{
if
(
me
==
0
)
{
fp
=
fopen
(
outfile
,
"w"
);
if
(
fp
==
NULL
)
error
->
one
(
"Could not open data_write output file"
);
}
if
(
me
==
0
)
{
fprintf
(
fp
,
"%s"
,
"LAMMPS data file
\n\n
"
);
for
(
int
i
=
0
;
i
<
nheader
;
i
++
)
if
(
headtype
[
i
]
==
INT
)
fprintf
(
fp
,
format
[
i
],
ihead
[
i
]);
else
if
(
headtype
[
i
]
==
DOUBLE
)
fprintf
(
fp
,
format
[
i
],
dhead
[
i
]);
else
if
(
headtype
[
i
]
==
DOUBLE2
)
fprintf
(
fp
,
format
[
i
],
ddhead
[
i
][
0
],
ddhead
[
i
][
1
]);
fprintf
(
fp
,
"
\n
Atoms
\n\n
"
);
}
}
/* ---------------------------------------------------------------------- */
int
LAMMPSDataWrite
::
size
()
{
return
nper
*
nlocal
*
sizeof
(
double
);
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
pack
(
char
*
cbuf
)
{
int
i
,
j
;
double
*
dbuf
=
(
double
*
)
cbuf
;
int
m
=
0
;
for
(
i
=
0
;
i
<
nlocal
;
i
++
)
for
(
j
=
0
;
j
<
nper
;
j
++
)
{
if
(
i
==
0
)
{
if
(
atomtype
[
j
]
==
0
)
printf
(
"AT %d %d %p %d
\n
"
,
atomtype
[
j
],
stride
[
j
],
ivec
[
j
],
ivec
[
j
][
0
]);
else
printf
(
"AT %d %d %p %g
\n
"
,
atomtype
[
j
],
stride
[
j
],
dvec
[
j
],
dvec
[
j
][
0
]);
}
if
(
atomtype
[
j
]
==
INT
)
dbuf
[
m
++
]
=
ivec
[
j
][
i
*
stride
[
j
]];
else
if
(
atomtype
[
j
]
==
DOUBLE
)
dbuf
[
m
++
]
=
dvec
[
j
][
i
*
stride
[
j
]];
}
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
process
(
int
nbuf
,
char
*
cbuf
)
{
int
i
,
j
;
double
*
dbuf
=
(
double
*
)
cbuf
;
int
n
=
nbuf
/
nper
/
sizeof
(
double
);
int
m
=
0
;
for
(
i
=
0
;
i
<
n
;
i
++
)
{
for
(
j
=
0
;
j
<
nper
;
j
++
)
{
double
dvalue
=
dbuf
[
m
++
];
if
(
atomtype
[
j
]
==
INT
)
fprintf
(
fp
,
"%d "
,
static_cast
<
int
>
(
dvalue
));
else
if
(
atomtype
[
j
]
==
DOUBLE
)
fprintf
(
fp
,
"%g "
,
dvalue
);
}
fprintf
(
fp
,
"
\n
"
);
}
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
post
()
{
if
(
me
==
0
)
fclose
(
fp
);
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
file
(
char
*
fname
)
{
int
n
=
strlen
(
fname
)
+
1
;
outfile
=
new
char
[
n
];
strcpy
(
outfile
,
fname
);
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
header
(
char
*
str
,
int
ivalue
)
{
if
(
nheader
==
maxheader
)
grow_header
();
int
n
=
strlen
(
str
)
+
2
;
format
[
nheader
]
=
new
char
[
n
];
strcpy
(
format
[
nheader
],
str
);
format
[
nheader
][
n
-
2
]
=
'\n'
;
format
[
nheader
][
n
-
1
]
=
'\0'
;
headtype
[
nheader
]
=
INT
;
ihead
[
nheader
]
=
ivalue
;
nheader
++
;
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
header
(
char
*
str
,
double
dvalue
)
{
if
(
nheader
==
maxheader
)
grow_header
();
int
n
=
strlen
(
str
)
+
2
;
format
[
nheader
]
=
new
char
[
n
];
strcpy
(
format
[
nheader
],
str
);
format
[
nheader
][
n
-
2
]
=
'\n'
;
format
[
nheader
][
n
-
1
]
=
'\0'
;
headtype
[
nheader
]
=
DOUBLE
;
dhead
[
nheader
]
=
dvalue
;
nheader
++
;
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
header
(
char
*
str
,
double
dvalue1
,
double
dvalue2
)
{
if
(
nheader
==
maxheader
)
grow_header
();
int
n
=
strlen
(
str
)
+
2
;
format
[
nheader
]
=
new
char
[
n
];
strcpy
(
format
[
nheader
],
str
);
format
[
nheader
][
n
-
2
]
=
'\n'
;
format
[
nheader
][
n
-
1
]
=
'\0'
;
headtype
[
nheader
]
=
DOUBLE2
;
ddhead
[
nheader
][
0
]
=
dvalue1
;
ddhead
[
nheader
][
1
]
=
dvalue2
;
nheader
++
;
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
atoms
(
int
n
)
{
nlocal
=
n
;
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
atoms
(
int
*
vec
)
{
if
(
nper
==
maxper
)
grow_peratom
();
atomtype
[
nper
]
=
INT
;
ivec
[
nper
]
=
vec
;
stride
[
nper
]
=
1
;
nper
++
;
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
atoms
(
double
*
vec
)
{
if
(
nper
==
maxper
)
grow_peratom
();
atomtype
[
nper
]
=
DOUBLE
;
dvec
[
nper
]
=
vec
;
stride
[
nper
]
=
1
;
nper
++
;
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
atoms
(
int
n
,
double
**
vec
)
{
if
(
nper
+
n
>=
maxper
)
grow_peratom
();
for
(
int
i
=
0
;
i
<
n
;
i
++
)
{
atomtype
[
nper
]
=
DOUBLE
;
dvec
[
nper
]
=
&
vec
[
0
][
i
];
stride
[
nper
]
=
n
;
nper
++
;
}
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
grow_header
()
{
int
n
=
maxheader
+
DELTA
;
format
=
(
char
**
)
memory
->
srealloc
(
format
,
n
*
sizeof
(
char
*
),
"ldw:format"
);
headtype
=
(
int
*
)
memory
->
srealloc
(
headtype
,
n
*
sizeof
(
int
),
"ldw:headtype"
);
ihead
=
(
int
*
)
memory
->
srealloc
(
ihead
,
n
*
sizeof
(
int
),
"ldw:ihead"
);
dhead
=
(
double
*
)
memory
->
srealloc
(
dhead
,
n
*
sizeof
(
double
),
"ldw:dhead"
);
ddhead
=
memory
->
grow_2d_double_array
(
ddhead
,
n
,
2
,
"ldw:ddhead"
);
maxheader
=
n
;
}
/* ---------------------------------------------------------------------- */
void
LAMMPSDataWrite
::
grow_peratom
()
{
int
n
=
maxper
+
DELTA
;
atomtype
=
(
int
*
)
memory
->
srealloc
(
atomtype
,
n
*
sizeof
(
int
*
),
"ldw:atomtype"
);
ivec
=
(
int
**
)
memory
->
srealloc
(
ivec
,
n
*
sizeof
(
int
*
),
"ldw:ihead"
);
dvec
=
(
double
**
)
memory
->
srealloc
(
dvec
,
n
*
sizeof
(
double
*
),
"ldw:dhead"
);
stride
=
(
int
*
)
memory
->
srealloc
(
stride
,
n
*
sizeof
(
int
*
),
"ldw:stride"
);
maxper
=
n
;
}
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