WriteArcFrame.c
88a33edb5022lammm-devel

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);
			}