X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.c;h=a4fef49f1f6f7d1a431e584d56a8d7c3c815038d;hb=d1c8623aedde670da01eb2e85cf36d0b2a7c340f;hp=caafc4ce4bf6fe74663aa766d9b9a7c164269b61;hpb=5f2b9117e1117bd35df668f228a567d1a70a0661;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index caafc4c..a4fef49 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -1579,8 +1579,9 @@ int moldyn_integrate(t_moldyn *moldyn) {
 		printf("[moldyn] WARNING: forces too high / tau too small!\n");
 
 	/* zero absolute time */
-	moldyn->time=0.0;
-	moldyn->total_steps=0;
+	// should have right values!
+	//moldyn->time=0.0;
+	//moldyn->total_steps=0;
 
 	/* debugging, ignore */
 	moldyn->debug=0;
@@ -2586,8 +2587,6 @@ int bond_analyze_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
 	if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
 		return 0;
 
-	d=sqrt(d);
-
 	/* now count this bonding ... */
 	ba=data;