From 7493af81c40106bd17811b67c6421eff7697e4ab Mon Sep 17 00:00:00 2001
From: hackbard <hackbard>
Date: Tue, 12 Dec 2006 15:58:40 +0000
Subject: [PATCH] check_per_bound, comparing real numbers <- problem! think
 about it!

---
 moldyn.c | 24 +++++++++++++-----------
 1 file changed, 13 insertions(+), 11 deletions(-)

diff --git a/moldyn.c b/moldyn.c
index aaab0de..44b53b6 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -236,10 +236,11 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 
 	count=a*b*c;
 
+	/* how many atoms do we expect */
 	if(type==FCC) count*=4;
-
 	if(type==DIAMOND) count*=8;
 
+	/* allocate space for atoms */
 	moldyn->atom=malloc(count*sizeof(t_atom));
 	if(moldyn->atom==NULL) {
 		perror("malloc (atoms)");
@@ -262,9 +263,10 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 
 	/* debug */
 	if(ret!=count) {
-		printf("ok, there is something wrong ...\n");
-		printf("calculated -> %d atoms\n",count);
-		printf("created -> %d atoms\n",ret);
+		printf("[moldyn] creating lattice failed\n");
+		printf("  amount of atoms\n");
+		printf("  - expected: %d\n",count);
+		printf("  - created: %d\n",ret);
 		return -1;
 	}
 
@@ -280,7 +282,6 @@ int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
 		check_per_bound(moldyn,&(moldyn->atom[count].r));
 	}
 
-
 	return ret;
 }
 
@@ -971,9 +972,9 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a) {
 
 	dim=&(moldyn->dim);
 
-	x=0.5*dim->x;
-	y=0.5*dim->y;
-	z=0.5*dim->z;
+	x=dim->x/2;
+	y=dim->y/2;
+	z=dim->z/2;
 
 	if(moldyn->status&MOLDYN_STAT_PBX) {
 		if(a->x>=x) a->x-=dim->x;
@@ -987,6 +988,7 @@ int check_per_bound(t_moldyn *moldyn,t_3dvec *a) {
 		if(a->z>=z) a->z-=dim->z;
 		else if(-a->z>z) a->z+=dim->z;
 	}
+printf("%f %f %f\n",a->x,x,a->x/x);
 
 	return 0;
 }
@@ -1642,13 +1644,13 @@ int moldyn_bc_check(t_moldyn *moldyn) {
 	for(i=0;i<moldyn->count;i++) {
 		if(atom[i].r.x>=dim->x/2||-atom[i].r.x>dim->x/2)
 			printf("FATAL: atom %d: x: %.20f (%.20f)\n",
-			       i,atom[i].r.x*1e10,dim->x/2*1e10);
+			       i,atom[i].r.x,dim->x/2);
 		if(atom[i].r.y>=dim->y/2||-atom[i].r.y>dim->y/2)
 			printf("FATAL: atom %d: y: %.20f (%.20f)\n",
-			       i,atom[i].r.y*1e10,dim->y/2*1e10);
+			       i,atom[i].r.y,dim->y/2);
 		if(atom[i].r.z>=dim->z/2||-atom[i].r.z>dim->z/2)
 			printf("FATAL: atom %d: z: %.20f (%.20f)\n",
-			       i,atom[i].r.z*1e10,dim->z/2*1e10);
+			       i,atom[i].r.z,dim->z/2);
 	}
 
 	return 0;
-- 
2.20.1