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tool to search for bonds
[physik/posic.git]
/
sic.c
diff --git
a/sic.c
b/sic.c
index
a3c4f74
..
e33d934
100644
(file)
--- a/
sic.c
+++ b/
sic.c
@@
-272,11
+272,9
@@
int main(int argc,char **argv) {
/* cutoff radius & bondlen */
#ifdef ALBE
set_cutoff(&md,ALBE_S_SI);
/* 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_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