X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=11fdf6be8f0e961479bc60c0871d79a3eba4ba4c;hb=1658269dc35c91b7a55d818d68a2250dc77ef1e8;hp=9d49dfa809468f8d8b77fbe59fb08cc6bbc2ee2b;hpb=d7f67c88195ab155f2737e57cc5e81973d3feb0c;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 9d49dfa..11fdf6b 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -56,6 +56,8 @@ typedef struct s_atom {
 #define ATOM_ATTR_2BP	0x20	/* pair potential */
 #define ATOM_ATTR_3BP	0x40	/* 3 body potential */ 
 
+#define DEFAULT_ATOM_ATTR	0x74	// 1,2,3 body interaction + visualize
+
 /* cell lists */
 typedef struct s_linkcell {
 	int nx,ny,nz;		/* amount of cells in x, y and z direction */
@@ -143,6 +145,7 @@ 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 */
 
@@ -349,6 +352,13 @@ typedef struct s_vb {
 #define FCC			0x02
 #define DIAMOND			0x04
 #define ZINCBLENDE		0x08
+#define NONE			0x80
+
+/*
+ * more includes
+ */
+
+#include "pse.h"
 
 /*
  *