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F90560554
WriteArcFrame.c
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Attached
Created
Sat, Nov 2, 18:44
Size
1 KB
Mime Type
text/x-c
Expires
Mon, Nov 4, 18:44 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
22098631
Attached To
rLAMMPS lammps
WriteArcFrame.c
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#include <time.h>
#include "lmp2.h"
void
WriteArcFrame
(
FILE
*
ArcFile
,
int
frame
,
int
timestep
,
struct
Sys
*
sysinfo
)
{
time_t
tim
;
char
*
datestr
;
const
char
MSIformat
[]
=
"!BIOSYM archive 3"
;
const
char
PBC_ON
[]
=
"PBC=ON"
;
const
char
PBC_OFF
[]
=
"PBC=OFF"
;
const
float
perp
=
90.0
;
register
int
i
,
m
;
float
number_of_psecs
;
/* Function prototypes */
void
dot
(
int
);
/* Begin execution */
number_of_psecs
=
(
float
)
timestep
/
(
float
)
npico
;
tim
=
time
(
NULL
);
datestr
=
asctime
(
localtime
(
&
tim
));
if
(
frame
==
0
)
{
fprintf
(
ArcFile
,
"%s
\n
"
,
MSIformat
);
if
(
sysinfo
->
periodic
)
fprintf
(
ArcFile
,
"%s
\n
"
,
PBC_ON
);
else
fprintf
(
ArcFile
,
"%s
\n
"
,
PBC_OFF
);
}
fprintf
(
ArcFile
,
"Frame %d Number of Picoseconds = %10.4f
\n
"
,
frame
,
number_of_psecs
);
fprintf
(
ArcFile
,
"!DATE %s"
,
datestr
);
if
(
sysinfo
->
periodic
)
fprintf
(
ArcFile
,
"PBC%10.4f%10.4f%10.4f%10.4f%10.4f%10.4f (P1)
\n
"
,
sysinfo
->
celldim
[
0
],
sysinfo
->
celldim
[
1
],
sysinfo
->
celldim
[
2
],
perp
,
perp
,
perp
);
for
(
m
=
0
;
m
<
sysinfo
->
no_molecules
;
m
++
)
{
for
(
i
=
sysinfo
->
molinfo
[
m
].
start
;
i
<
sysinfo
->
molinfo
[
m
].
end
;
i
++
)
{
fprintf
(
ArcFile
,
"%-5s %14.9f %14.9f %14.9f %-4s %-7s%-7s %-2s% 6.4f
\n
"
,
sysinfo
->
atoms
[
i
].
name
,
sysinfo
->
atoms
[
i
].
xyz
[
0
],
sysinfo
->
atoms
[
i
].
xyz
[
1
],
sysinfo
->
atoms
[
i
].
xyz
[
2
],
sysinfo
->
atoms
[
i
].
res_name
,
sysinfo
->
atoms
[
i
].
res_num
,
sysinfo
->
atoms
[
i
].
potential
,
sysinfo
->
atoms
[
i
].
element
,
sysinfo
->
atoms
[
i
].
q
);
}
fprintf
(
ArcFile
,
"end
\n
"
);
}
fprintf
(
ArcFile
,
"end
\n
"
);
fflush
(
ArcFile
);
}
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