mdrun iinit. untested + not working by now!

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index 18c09c1..e2b2ee4 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -117,7 +117,6 @@ 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 */
 
@@ -236,6 +235,10 @@ typedef struct s_ba {
        int tcnt;
 } t_ba;
 
+typedef struct s_vb {
+       int fd;
+} t_vb;
+
 /*
  *
  *  defines
@@ -340,6 +343,7 @@ typedef struct s_ba {
 #define CUBIC                  0x01
 #define FCC                    0x02
 #define DIAMOND                        0x04
+#define ZINCBLENDE             0x08
 
 /*
  *
@@ -352,7 +356,6 @@ 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);
@@ -445,6 +448,8 @@ int bond_analyze_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
 int bond_analyze(t_moldyn *moldyn,double *quality);
 
 int visual_init(t_moldyn *moldyn,char *filebase);
+int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
+                         void *data,u8 bc);
 int visual_atoms(t_moldyn *moldyn);
 
 #endif