X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=potentials%2Flennard_jones.h;h=8c1c36b8f0191ddefd455527d92421e66a755680;hb=155e1cfea83209d09c2a06ae4fb7f5e1652fc00a;hp=617658b66770aab159204405155a58937b9d4ea6;hpb=4c2140b0f76fb191bdd9b9c2a329877eb0aae531;p=physik%2Fposic.git

diff --git a/potentials/lennard_jones.h b/potentials/lennard_jones.h
index 617658b..8c1c36b 100644
--- a/potentials/lennard_jones.h
+++ b/potentials/lennard_jones.h
@@ -17,6 +17,18 @@ typedef struct s_lj_params {
 } t_lj_params;
 
 /* function prototype */
+int lennard_jones_set_params(t_moldyn *moldyn,int element);
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int lennard_jones_check_2b_bond(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+
+/* lennard jones potential parameters */
+
+// silicon
+#define LJ_SIGMA_SI		((0.25*sqrt(3.0)*LC_SI)/1.122462)
+#define LJ_EPSILON_SI		(2.1678*EV) // TODO
+
+// carbob
+#define LJ_SIGMA_C		((0.25*sqrt(3.0)*LC_C)/1.122462)
+#define LJ_EPSILON_C		(2.1678*EV) // TODO
 
 #endif