X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=init%2Finit.c;h=07b4dc6fd061e120f2af3b749b7ca2ff7462e97c;hb=706aed2512544b99ff34308fdb673b19ee884ce0;hp=1f62963c366ca66096639b9183e4944dc8f61258;hpb=710717c4033bc5b8eb34644914e762a2834ae345;p=physik%2Fposic.git

diff --git a/init/init.c b/init/init.c
index 1f62963..07b4dc6 100644
--- a/init/init.c
+++ b/init/init.c
@@ -9,13 +9,18 @@
 #include "../moldyn.h"
 
 /* fcc lattice init */
-int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
+int fcc_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 
 	int count;
 	int i,j;
 	t_3dvec o,r,n;
 	t_3dvec basis[3];
 	double help[3];
+	double x,y,z;
+
+	x=a*lc;
+	y=b*lc;
+	z=c*lc;
 
 	if(origin) v3_copy(&o,origin);
 	else v3_zero(&o);
@@ -34,14 +39,16 @@ int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 	count=0;
 	
 	/* fill up the room */
-	while(r.x<dim->x) {
-		while(r.y<dim->y) {
-			while(r.z<dim->z) {
+	while(r.x<x) {
+		r.y=.0;
+		while(r.y<y) {
+			r.z=.0;
+			while(r.z<z) {
 				v3_copy(&(atom[count].r),&r);
 				count+=1;
 				for(i=0;i<3;i++) {
 					v3_add(&n,&r,&basis[i]);
-					if((n.x<dim->x+o.x)&&(n.y<dim->y+o.y)&&(n.z<dim->z+o.z)) {
+					if((n.x<x+o.x)&&(n.y<y+o.y)&&(n.z<z+o.z)) {
 						v3_copy(&(atom[count].r),&n);
 						count+=1;
 					}
@@ -54,9 +61,9 @@ int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 	}
 
 	/* coordinate transformation */
-	help[0]=dim->x/2.0;
-	help[1]=dim->y/2.0;
-	help[2]=dim->z/2.0;
+	help[0]=x/2.0;
+	help[1]=y/2.0;
+	help[2]=z/2.0;
 	v3_set(&n,help);
 	for(i=0;i<count;i++)
 		v3_sub(&(atom[i].r),&(atom[i].r),&n);
@@ -64,12 +71,12 @@ int fcc_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 	return count;
 }
 
-int diamond_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
+int diamond_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 
 	int count;
 	t_3dvec o;
 
-	count=fcc_init(dim,lc,atom,origin);
+	count=fcc_init(a,b,c,lc,atom,origin);
 
 	o.x=0.25*lc;
 	o.y=0.25*lc;
@@ -77,8 +84,7 @@ int diamond_init(t_3dvec *dim,double lc,t_atom *atom,t_3dvec *origin) {
 
 	if(origin) v3_add(&o,&o,origin);
 
-	count+=fcc_init(dim,lc,&atom[count],&o);
-
+	count+=fcc_init(a,b,c,lc,&atom[count],&o);
 
 	return count;
 }