albe force calc bug fixed, sic mods, mean virial

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

diff --git a/potentials/albe.h b/potentials/albe.h
index 35a0762..09b96b1 100644 (file)
--- a/potentials/albe.h
+++ b/potentials/albe.h
@@ -63,17 +63,19 @@ typedef struct s_albe_mult_params {
        double mu_m;            /* mixed mu */
 
        double gamma[2];
+       double gamma_m;
        double c[2];
+       double c_mixed;
        double d[2];
+       double d_mixed;
        double h[2];
+       double h_mixed;
 
        t_albe_exchange exchange;       /* exchange between 2bp and 3bp calc */
 } t_albe_mult_params;
 
 /* function prototypes */
 int albe_mult_complete_params(t_albe_mult_params *p);
-int albe_mult_1bp(t_moldyn *moldyn,t_atom *ai);
-int albe_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int albe_mult_3bp_j1(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int albe_mult_3bp_k1(t_moldyn *moldyn,
                         t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);