no segfaulst anymore BUT take care, definetly calculating bullshit

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 41b711a..09471a1 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -194,12 +194,13 @@ typedef struct s_tersoff_exchange {
        double d2;
        double c2d2;
        double betan;
+       double n_betan;
 
        u8 run3bp;
 
        t_3dvec db_ij;
-       double 3bp_sum1;
-       double 3bp_sum2;
+       double sum1_3bp;
+       double sum2_3bp;
 } t_tersoff_exchange;
 
 /* tersoff multi (2!) potential parameters */
@@ -372,6 +373,7 @@ int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_complete_params(t_tersoff_mult_params *p);
 int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+int tersoff_mult_post_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
 
 #endif