X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=posic.c;h=6b92a5e51b0428de417e34392189a6aa246abffb;hp=8910dddecd353f04004e11d9eddc20135882703e;hb=HEAD;hpb=6eb09b305eb6f565d844979b68dd2542e9a0d5fa

diff --git a/posic.c b/posic.c
index 8910ddd..6b92a5e 100644
--- a/posic.c
+++ b/posic.c
@@ -1,201 +1,41 @@
 /*
  * posic.c - precipitation process of silicon carbide in silicon
  *
- * author: Frank Zirkelbach <hackbard@hackdaworld.org>
+ * author: Frank Zirkelbach <frank.zirkelbach@physik.uni-augsburg.de>
  *
  */
- 
+
+/* main include file */
+
 #include "posic.h"
 
-#define RAND(max) (max*(0.5-(1.0*rand()/RAND_MAX+1)));
+/* functions */
+
+
+
+/* main code */
+
+int parse_config_file() {
+
+	return 0;
+}
 
 int main(int argc,char **argv) {
 
-	t_atom *si;
-	//t_si *c;
-	int i,j,runs,amount_si;
-	double time;
-	int fd1,fd2;
-	unsigned char xyz[128];
-	unsigned char scr[128];
-	unsigned char ppm[128];
-
-	double tau,tau2,m,m2;
-	double deltax,deltay,deltaz,distance;
-	double deltax2,deltay2,deltaz2,tmp;
-	double lj1,lj2,lj;
-
-	/* silicon */
-	//amount_si=AMOUNT_SI;
-	amount_si=2;
-	printf("simulating %d silicon atoms\n",amount_si);
-	si=malloc(amount_si*sizeof(t_atom));
-	if(!si) {
-		perror("silicon malloc");
-		return -1;
-	}
-	memset(si,0,amount_si*sizeof(t_atom));
-	m=SI_M; m2=2.0*m;
-
-	/* 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);
-		si[i].z=RAND(LEN_Z);
-		si[i].vx=.0;
-		si[i].vy=.0;
-		si[i].vz=.0;
-		si[i].fx=.0;
-		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);
-
-	for(runs=0;runs<RUNS;runs++) {
-
-	/* 
-	 * velocity verlet
-	 *
-	 * r(t+h) = r(t) + h * dr/dt|t + h^2/2m * F(t)
-	 * dr/dt|(t+h) = dr/dt|t + h/2m * (F(t) + F(t+h))
-	 *
-	 */
-	for(i=0;i<amount_si;i++) {
-		/* calculation of new positions r(t+h) */
-		si[i].x+=si[i].vx*tau;
-		si[i].y+=si[i].vy*tau;
-		si[i].z+=si[i].vz*tau;
-		si[i].x+=(tau2*si[i].fx/m2);
-		if(si[i].x>LX) si[i].x-=LEN_X;
-		else if(si[i].x<-LX) si[i].x+=LEN_X;
-		si[i].y+=(tau2*si[i].fy/m2);
-		if(si[i].y>LY) si[i].y-=LEN_Y;
-		else if(si[i].y<-LY) si[i].y+=LEN_Y;
-		si[i].z+=(tau2*si[i].fz/m2);
-		if(si[i].z>LZ) si[i].z-=LEN_Z;
-		else if(si[i].z<-LZ) si[i].z+=LEN_Z;
-		/* calculation of velocities v(t+h/2) */
-		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) */
-		for(j=0;j<i;j++) {
-			deltax=si[i].x-si[j].x;
-			if(deltax>LX) deltax-=LEN_X;
-			else if(-deltax>LX) deltax+=LEN_X;
-			deltax2=deltax*deltax;
-			deltay=si[i].y-si[j].y;
-			if(deltay>LY) deltay-=LEN_Y;
-			else if(-deltay>LY) deltay+=LEN_Y;
-			deltay2=deltay*deltay;
-			deltaz=si[i].z-si[j].z;
-			if(deltaz>LZ) deltaz-=LEN_Z;
-			else if(-deltaz>LZ) deltaz+=LEN_Z;
-			deltaz2=deltaz*deltaz;
-			distance=deltax2+deltay2+deltaz2;
-			if(distance<=R2_CUTOFF) {
-				tmp=1.0/distance; // 1/r^2
-				lj1=tmp; // 1/r^2
-				tmp*=tmp; // 1/r^4
-				lj1*=tmp; // 1/r^6
-				tmp*=tmp; // 1/r^8
-				lj2=tmp; // 1/r^8
-				lj1*=tmp; // 1/r^14
-				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[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%100)) {
-
-	/* rasmol script & xyz file */
-	sprintf(xyz,"./saves/si-%.15f.xyz",time);
-	sprintf(ppm,"./video/si-%.15f.ppm",time);
-	fd1=open(xyz,O_WRONLY|O_CREAT|O_TRUNC);
-	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\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,"write ppm %s\n",ppm);
-	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);
-
-	}
-
-	/* increase time */
-	time+=tau;
-	printf(".");
-	fflush(stdout);
-
-	}
-
-	printf(" done\n");
-	close(fd2);
-	free(si);
+	t_moldyn md;
+
+	t_lj_params *lj;
+	t_ho_params *ho;
+	t_tersoff_mult_params *tp;
+	t_albe_mult_params *ap;
+
+	lj=NULL;
+	ho=NULL;
+	tp=NULL;
+	ap=NULL;
+
+	memset(&md,0,sizeof(t_moldyn));
+
 
 	return 0;
 }