X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=b2d6a3405ff13d3f66a1d60557510ef4397aaa1f;hb=97dc63eb6a519b8e1f4fbfaa9760dd94539436b0;hp=0f37a35cb15d6796663b12a8fb20b271fde13981;hpb=0d1dfb1e5027d215fced8ca306dd658f692a2a44;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 0f37a35..b2d6a34 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -104,15 +104,18 @@ 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;
 
@@ -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 */
 
@@ -303,6 +307,7 @@ typedef struct s_vb {
 #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
@@ -352,6 +357,12 @@ typedef struct s_vb {
 #define DIAMOND			0x04
 #define ZINCBLENDE		0x08
 
+/*
+ * more includes
+ */
+
+#include "pse.h"
+
 /*
  *
  * function prototypes