X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;f=moldyn.c;h=b79dea66946edb6032132b4b85df486e290916e4;hb=3b28604c5a5c39b3041771891e4eed1999043341;hp=caafc4ce4bf6fe74663aa766d9b9a7c164269b61;hpb=7cc8f9c36d213de44dd64aed29d0e76a3a0b580d;p=physik%2Fposic.git

diff --git a/moldyn.c b/moldyn.c
index caafc4c..b79dea6 100644
--- a/moldyn.c
+++ b/moldyn.c
@@ -220,7 +220,7 @@ int set_potential(t_moldyn *moldyn,u8 type) {
 			moldyn->func3b_k1=tersoff_mult_3bp_k1;
 			moldyn->func3b_j2=tersoff_mult_3bp_j2;
 			moldyn->func3b_k2=tersoff_mult_3bp_k2;
-			// missing: check 2b bond func
+			moldyn->check_2b_bond=tersoff_mult_check_2b_bond;
 			break;
 		case MOLDYN_POTENTIAL_AM:
 			moldyn->func3b_j1=albe_mult_3bp_j1;
@@ -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;
@@ -1697,6 +1698,7 @@ printf("\rsched:%d, steps:%d/%d, T:%4.1f/%4.1f P:%4.1f/%4.1f V:%6.1f (%d)",
        sched->count,i,moldyn->total_steps,
        moldyn->t,moldyn->t_avg,
        moldyn->p/BAR,moldyn->p_avg/BAR,
+       //moldyn->p/BAR,(moldyn->p-2.0*moldyn->ekin/(3.0*moldyn->volume))/BAR,
        moldyn->volume,
        (int)(t2.tv_sec-t1.tv_sec));
 
@@ -2586,8 +2588,6 @@ 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;