Merge branch 'leadoff'

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index a1866a9..0670f3d 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -113,15 +113,18 @@ typedef struct s_moldyn {
        double volume;          /* volume of sim cell (dim.x*dim.y*dim.z) */
 
        /* potential force function and parameter pointers */
-       int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
-       int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-       int (*func3b_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-       int (*func3b_j2)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-       int (*func3b_j3)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
-       int (*func3b_k1)(struct s_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
-       int (*func3b_k2)(struct s_moldyn *moldyn,
-                        t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+       int (*func_i0)(struct s_moldyn *moldyn,t_atom *ai);
+       int (*func_j0)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+       int (*func_j0_k0)(struct s_moldyn *moldyn,
+                         t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+       int (*func_j0e)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+       int (*func_j1)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+       int (*func_j1_k0)(struct s_moldyn *moldyn,
+                         t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+       int (*func_j1c)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
+       int (*func_j1_k1)(struct s_moldyn *moldyn,
+                         t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+       int (*func_j1e)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
        void *pot_params;
        unsigned char run3bp;
 
@@ -358,6 +361,7 @@ typedef struct s_offset_params {
 #define MOLDYN_POTENTIAL_LJ            0x01
 #define MOLDYN_POTENTIAL_TM            0x02
 #define MOLDYN_POTENTIAL_AM            0x03
+#define MOLDYN_POTENTIAL_AO            0x04
 
 #define LOG_TOTAL_ENERGY               0x01
 #define LOG_TOTAL_MOMENTUM             0x02