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F85507031
WriteArcFrame.c
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Created
Sun, Sep 29, 16:14
Size
1 KB
Mime Type
text/x-c
Expires
Tue, Oct 1, 16:14 (1 d, 23 h)
Engine
blob
Format
Raw Data
Handle
21191848
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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