implemented continue featue + skipped d calc in bond_analyze function

[physik/posic.git] / moldyn.c

diff --git a/moldyn.c b/moldyn.c
index caafc4c..a4fef49 100644 (file)
--- 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;