init testing

[physik/posic.git] / init / init.c

diff --git a/init/init.c b/init/init.c
index 1f62963..07b4dc6 100644 (file)
--- 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;
 }