X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=2d4ca4873109a80732606ff7f425d764d8b59259;hb=95cfeec6fbbfa975d5ac5b99ec3f7386ca3d6071;hp=83414dd09fc045b99f07bca932c5c855a0d6d96b;hpb=c40d54eb3e319b17b2f6174c4eddcfd6ee3a407b;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index 83414dd..2d4ca48 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -49,6 +49,8 @@ typedef struct s_atom {
 
 #define ATOM_ATTR_FP	0x01	/* fixed position (bulk material) */
 #define ATOM_ATTR_HB	0x02	/* coupled to heat bath (velocity scaling) */
+#define ATOM_ATTR_VA	0x04	/* visualize this atom */
+#define ATOM_ATTR_VB	0x08	/* visualize the bond of this atom */
 
 #define ATOM_ATTR_1BP		0x10	/* single paricle potential */
 #define ATOM_ATTR_2BP		0x20	/* pair potential */
@@ -109,6 +111,7 @@ typedef struct s_moldyn {
 	double cutoff;		/* cutoff radius */
 	double cutoff_square;	/* square of the cutoff radius */
 	double nnd;		/* nearest neighbour distance (optional) */
+	double bondlen[3];	/* bond lengthes (only 2 atomic systems) */
 
 	t_linkcell lc;		/* linked cell list interface */
 
@@ -395,6 +398,7 @@ int moldyn_shutdown(t_moldyn *moldyn);
 
 int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
+int set_bondlen(t_moldyn *moldyn,double b0,double b1,double bm);
 int set_temperature(t_moldyn *moldyn,double t_ref);
 int set_pressure(t_moldyn *moldyn,double p_ref);
 int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc);
@@ -473,8 +477,8 @@ int moldyn_bc_check(t_moldyn *moldyn);
 
 int get_line(int fd,char *line,int max);
 
-int visual_init(t_visual *v,char *filebase);
-int visual_atoms(t_visual *v,double time,t_atom *atom,int n);
+int visual_init(t_moldyn *moldyn,char *filebase);
+int visual_atoms(t_moldyn *moldyn);
 
 #endif