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 */
#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 */
/*
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);
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);