X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=6345f3faf1cfb75cce7394d05cdf67d670e6cc15;hb=959801961cfdd51e080e6500f51647b3397d336c;hp=0f37a35cb15d6796663b12a8fb20b271fde13981;hpb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 0f37a35..6345f3f 100644
--- 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