more interstitial testing, added bond visualization

[physik/posic.git] / sic.c

diff --git a/sic.c b/sic.c
index 6e6369f..20c80d1 100644 (file)
--- a/sic.c
+++ b/sic.c
@@ -138,7 +138,7 @@ int hook_add_atom(void *moldyn,void *hook_params) {
 #else
                add_atom(md,SI,M_SI,0,
 #endif
-                        ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB,
+                        ATOM_ATTR_1BP|ATOM_ATTR_2BP|ATOM_ATTR_3BP|ATOM_ATTR_HB|ATOM_ATTR_VB,
                         &r,&v);
        }
        hp->a_count+=NR_ATOMS;
@@ -198,12 +198,14 @@ int main(int argc,char **argv) {
        set_potential_params(&md,&tp);
 #endif
 
-       /* cutoff radius */
+       /* cutoff radius & bondlen */
 #ifdef ALBE
        set_cutoff(&md,ALBE_S_SI);
+       set_bondlen(&md,ALBE_S_SI,ALBE_S_C,ALBE_S_SIC);
        //set_cutoff(&md,ALBE_S_C);
 #else
        set_cutoff(&md,TM_S_SI);
+       set_bondlen(&md,TM_S_SI,TM_S_C,-1.0);
        //set_cutoff(&md,TM_S_C);
 #endif