X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=63dd14f0d45af67c6b8f9782079626f7ca3cfa63;hb=180ff86ae35ca0ea6ee857e92e56120e65315d17;hp=a2855a7b458e6a3fa2e03882de6dfda7d10373df;hpb=d0b3c58c84496f5a031f6121f54e2a3d00075b63;p=physik%2Fposic.git

diff --git a/moldyn.h b/moldyn.h
index a2855a7..63dd14f 100644
--- a/moldyn.h
+++ b/moldyn.h
@@ -81,8 +81,9 @@ typedef struct s_moldyn {
 
 	double cutoff;		/* cutoff radius */
 	double cutoff_square;	/* square of the cutoff radius */
+	double nnd;		/* nearest neighbour distance (optional) */
 
-	t_linkcell lc;		/* linked cell method */
+	t_linkcell lc;		/* linked cell list interface */
 
 	double t;		/* temperature */
 
@@ -122,9 +123,12 @@ typedef struct s_moldyn {
 #define MOLDYN_STAT_PBY			0x10	/* y */
 #define MOLDYN_STAT_PBZ			0x20	/* and z direction */
 
-#define MOLDYN_1BP			0x00
-#define MOLDYN_2BP			0x01
-#define MOLDYN_3BP			0x02
+#define MOLDYN_1BP			0x00	/* care about single */
+#define MOLDYN_2BP			0x01	/* 2 body */
+#define MOLDYN_3BP			0x02	/* and 3 body particle pots */
+
+#define VSCALE_INIT_EQUI		0x00	/* initial, eq positions */
+#define VSCALE_BERENDSEN		0x01	/* berendsen control */
 
 
 /*
@@ -281,6 +285,7 @@ int set_int_alg(t_moldyn *moldyn,u8 algo);
 int set_cutoff(t_moldyn *moldyn,double cutoff);
 int set_temperature(t_moldyn *moldyn,double t);
 int set_dim(t_moldyn *moldyn,double x,double y,double z,u8 visualize);
+int set_nn_dist(t_moldyn *moldyn,double dist);
 int set_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
 int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
 int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
@@ -296,7 +301,7 @@ int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
 int destroy_atoms(t_moldyn *moldyn);
 
 int thermal_init(t_moldyn *moldyn);
-int scale_velocity(t_moldyn *moldyn);
+int scale_velocity(t_moldyn *moldyn,u8 type);
 
 double get_e_kin(t_moldyn *moldyn);
 double get_e_pot(t_moldyn *moldyn);