X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=881f0b698565fe7495ee151ecca63239d32e74cf;hb=c0ddf2bdd8067456f39f6b63fe2261624ebde6b7;hp=f564075adece43f086ccd660cba312c4e6cd1ed3;hpb=4871747c5c848e5881bea7949a41ceb589263841;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index f564075..881f0b6 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -344,7 +344,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 
 	switch(type) {
 		case CUBIC:
-			ret=cubic_init(a,b,c,lc,atom,NULL);
+			origin.x=0.5*lc;
+			origin.y=0.5*lc;
+			origin.z=0.5*lc;
+			ret=cubic_init(a,b,c,lc,atom,&origin);
 			break;
 		case FCC:
 			ret=fcc_init(a,b,c,lc,atom,NULL);
@@ -399,8 +402,8 @@ int cubic_init(int a,int b,int c,double lc,t_atom *atom,t_3dvec *origin) {
 	for(i=0;i<a;i++) {
 		r.y=o.y;
 		for(j=0;j<b;j++) {
+			r.z=o.z;
 			for(k=0;k<c;k++) {
-				r.z=o.z;
 				v3_copy(&(atom[count].r),&r);
 				count+=1;
 				r.z+=lc;
@@ -1149,8 +1152,10 @@ int moldyn_integrate(t_moldyn *moldyn) {
 	/* energy scaling factor */
 	energy_scale=moldyn->count*EV;
 
+printf("debug: %f\n",moldyn->atom[0].f.x);
 	/* calculate initial forces */
 	potential_force_calc(moldyn);
+printf("debug: %f\n",moldyn->atom[0].f.x);
 
 	/* some stupid checks before we actually start calculating bullshit */
 	if(moldyn->cutoff>0.5*moldyn->dim.x)
@@ -1232,8 +1237,8 @@ int moldyn_integrate(t_moldyn *moldyn) {
 			if(!(i%v)) {
 				visual_atoms(&(moldyn->vis),moldyn->time,
 				             moldyn->atom,moldyn->count);
-				printf("\rsched: %d, steps: %d, debug: %f | %f",
-				       sched->count,i,moldyn->p/ATM,moldyn->p/ATM);
+				printf("\rsched: %d, steps: %d, debug: %f",
+				       sched->count,i,moldyn->p/ATM);
 				fflush(stdout);
 			}
 		}