X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=posic.c;h=8910dddecd353f04004e11d9eddc20135882703e;hb=6eb09b305eb6f565d844979b68dd2542e9a0d5fa;hp=d8491f4d2e7c4aff543611689e17d14799f4e3aa;hpb=ccac57196d1648755ea7c0bc338a31915c21a268;p=physik%2Fposic.git

diff --git a/posic.c b/posic.c
index d8491f4..8910ddd 100644
--- a/posic.c
+++ b/posic.c
@@ -26,7 +26,8 @@ int main(int argc,char **argv) {
 	double lj1,lj2,lj;
 
 	/* silicon */
-	amount_si=AMOUNT_SI;
+	//amount_si=AMOUNT_SI;
+	amount_si=2;
 	printf("simulating %d silicon atoms\n",amount_si);
 	si=malloc(amount_si*sizeof(t_atom));
 	if(!si) {
@@ -38,6 +39,7 @@ int main(int argc,char **argv) {
 
 	/* init */
 	printf("placing silicon atoms\n");
+	/*
 	for(i=0;i<amount_si;i++) {
 		si[i].x=RAND(LEN_X);
 		si[i].y=RAND(LEN_Y);
@@ -49,12 +51,26 @@ int main(int argc,char **argv) {
 		si[i].fy=.0;
 		si[i].fz=.0;
 	}
+	*/
+	si[0].x=-2.0;
+	si[1].x=+2.0;
+	si[0].y=0;
+	si[0].z=0;
+	si[1].y=0;
+	si[1].z=0;
 
 	/* time */
 	time=.0;
 	tau=TAU;
 	tau2=tau*tau;
 
+	/* rasmol script file */
+	sprintf(scr,"./saves/si.scr");
+	fd2=open(scr,O_WRONLY|O_CREAT|O_TRUNC);
+	if(fd2<0) {
+		perror("rasmol script file open");
+		return -1;
+	}
 
 	printf("starting velocity verlet: ");
 	fflush(stdout);
@@ -86,6 +102,10 @@ int main(int argc,char **argv) {
 		si[i].vx+=(tau*si[i].fx/m2);
 		si[i].vy+=(tau*si[i].fy/m2);
 		si[i].vz+=(tau*si[i].fz/m2);
+		/* reset of forces */
+		si[i].fx=.0;
+		si[i].fy=.0;
+		si[i].fz=.0;
 	}
 	for(i=0;i<amount_si;i++) {
 		/* calculation of forces at new positions r(t+h) */
@@ -114,46 +134,55 @@ int main(int argc,char **argv) {
 				lj1*=LJ_SIGMA_12;
 				lj2*=LJ_SIGMA_06;
 				lj=-2*lj1+lj2;
-				si[i].fx=lj*deltax;
-				si[i].fy=lj*deltay;
-				si[i].fz=lj*deltaz;
-				si[i].fx=-lj*deltax;
-				si[i].fy=-lj*deltay;
-				si[i].fz=-lj*deltaz;
+				si[i].fx-=lj*deltax;
+				si[i].fy-=lj*deltay;
+				si[i].fz-=lj*deltaz;
+				si[j].fx+=lj*deltax;
+				si[j].fy+=lj*deltay;
+				si[j].fz+=lj*deltaz;
 			}
 		}
+	}
+	for(i=0;i<amount_si;i++) {
 		/* calculation of new velocities v(t+h) */
 		si[i].vx+=(tau*si[i].fx/m2);
 		si[i].vy+=(tau*si[i].fy/m2);
 		si[i].vz+=(tau*si[i].fz/m2);
 	}
 
-	if(!(runs%10)) {
+	if(!(runs%100)) {
 
 	/* rasmol script & xyz file */
 	sprintf(xyz,"./saves/si-%.15f.xyz",time);
-	sprintf(scr,"./saves/si-%.15f.scr",time);
 	sprintf(ppm,"./video/si-%.15f.ppm",time);
 	fd1=open(xyz,O_WRONLY|O_CREAT|O_TRUNC);
-	fd2=open(scr,O_WRONLY|O_CREAT|O_TRUNC);
-	if((fd1<0)||(fd2<0)) {
-		perror("rasmol file open");
+	if(fd1<0) {
+		perror("rasmol xyz file open");
 		return -1;
 	}
 	dprintf(fd2,"load xyz %s\n",xyz);
-	dprintf(fd2,"spacefill 200\n");
+	//dprintf(fd2,"spacefill 200\n");
+	dprintf(fd2,"spacefill\n");
 	dprintf(fd2,"rotate x 11\n");
 	dprintf(fd2,"rotate y 13\n");
 	dprintf(fd2,"set ambient 20\n");
 	dprintf(fd2,"set specular on\n");
-	dprintf(fd2,"set write on\n");
 	dprintf(fd2,"write ppm %s\n",ppm);
-	dprintf(fd1,"%d\nsilicon\n",amount_si);
+	dprintf(fd2,"zap\n");
+	dprintf(fd1,"%d\nsilicon\n",amount_si+9);
 	for(i=0;i<amount_si;i++)
 		dprintf(fd1,"Si %f %f %f %f\n",
 		        si[i].x,si[i].y,si[i].z,time);
+	dprintf(fd1,"H 0.0 0.0 0.0 %f\n",time);
+	dprintf(fd1,"He %f %f %f %f\n",LX,LY,LZ,time);
+	dprintf(fd1,"He %f %f %f %f\n",-LX,LY,LZ,time);
+	dprintf(fd1,"He %f %f %f %f\n",LX,-LY,LZ,time);
+	dprintf(fd1,"He %f %f %f %f\n",LX,LY,-LZ,time);
+	dprintf(fd1,"He %f %f %f %f\n",-LX,-LY,LZ,time);
+	dprintf(fd1,"He %f %f %f %f\n",-LX,LY,-LZ,time);
+	dprintf(fd1,"He %f %f %f %f\n",LX,-LY,-LZ,time);
+	dprintf(fd1,"He %f %f %f %f\n",-LX,-LY,-LZ,time);
 	close(fd1);
-	close(fd2);
 
 	}
 
@@ -165,6 +194,7 @@ int main(int argc,char **argv) {
 	}
 
 	printf(" done\n");
+	close(fd2);
 	free(si);
 
 	return 0;