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correction of fatal errors!
[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 */
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;
/* 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;
if(moldyn->check_2b_bond(moldyn,itom,jtom,bc)==FALSE)
return 0;
- d=sqrt(d);
-
/* now count this bonding ... */
ba=data;
/* now count this bonding ... */
ba=data;