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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
#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;
&r,&v);
}
hp->a_count+=NR_ATOMS;
@@
-198,12
+198,14
@@
int main(int argc,char **argv) {
set_potential_params(&md,&tp);
#endif
set_potential_params(&md,&tp);
#endif
- /* cutoff radius */
+ /* cutoff radius
& bondlen
*/
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
#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_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
//set_cutoff(&md,TM_S_C);
#endif