adapted all potential to new scheme + necessary mods to main code

[physik/posic.git] / potentials / lennard_jones.h

diff --git a/potentials/lennard_jones.h b/potentials/lennard_jones.h
index 617658b..8c1c36b 100644 (file)
--- 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