X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.c;h=a4fef49f1f6f7d1a431e584d56a8d7c3c815038d;hb=d1c8623aedde670da01eb2e85cf36d0b2a7c340f;hp=4330396652b99ca6ee4f935935d1ecfcabd48541;hpb=a58211f24f237b51e708b9e8b9fd463a709754a6;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index 4330396..a4fef49 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -113,7 +113,7 @@ int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc) {
 	moldyn->pt_scale|=ptype;
 	moldyn->p_tc=ptc;
 
-	printf("[moldyn] p/t scaling:\n");
+	printf("[moldyn] p scaling:\n");
 
 	printf("  p: %s",ptype?"yes":"no ");
 	if(ptype)
@@ -129,7 +129,7 @@ int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc) {
 	moldyn->pt_scale|=ttype;
 	moldyn->t_tc=ttc;
 
-	printf("[moldyn] p/t scaling:\n");
+	printf("[moldyn] t scaling:\n");
 
 	printf("  t: %s",ttype?"yes":"no ");
 	if(ttype)
@@ -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;