adapted to play around with new albe implementation

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 0f37a35..6345f3f 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -106,6 +106,9 @@ typedef struct s_moldyn {
        /* 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_0)(struct s_moldyn *moldyn,
+                       t_atom *ai,t_atom *aj,t_atom *ak,u8 bck);
+       int (*func3b_1)(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);
@@ -145,6 +148,7 @@ typedef struct s_moldyn {
 
        double p_ref;           /* reference pressure */
        double p;               /* actual pressure (computed by virial) */
+       double px,py,pz;        /* components of pressure */
        double p_sum;           /* sum over all p */
        double p_avg;           /* average value of p */
 
@@ -352,6 +356,12 @@ typedef struct s_vb {
 #define DIAMOND                        0x04
 #define ZINCBLENDE             0x08
 
+/*
+ * more includes
+ */
+
+#include "pse.h"
+
 /*
  *
  * function prototypes