vel scaling fixed/changed

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index ae133f7..63dd14f 100644 (file)
--- 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 */
 
@@ -109,7 +110,7 @@ typedef struct s_moldyn {
        int mfd;                /* fd for momentum log */
        unsigned int vwrite;    /* how often to visualize atom information */
        char vfb[64];           /* visualization file name base */
-       void *visual;           /* pointer (hack!) */
+       //void *visual;         /* pointer (hack!) */
        unsigned int swrite;    /* how often to create a save file */
        char sfb[64];           /* visualization file name base */
 
@@ -118,19 +119,16 @@ typedef struct s_moldyn {
        t_random random;        /* random interface */
 } t_moldyn;
 
-#define MOLDYN_LVSTAT_TOTAL_E          0x01
-#define MOLDYN_LVSTAT_TOTAL_M          0x02
-#define MOLDYN_LVSTAT_SAVE             0x04
-#define MOLDYN_LVSTAT_VISUAL           0x08
-#define MOLDYN_LVSTAT_INITIALIZED      0x10
-
 #define MOLDYN_STAT_PBX                        0x08    /* periodic boudaries in x */
 #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 */
 
 
 /*
@@ -231,6 +229,8 @@ typedef struct s_tersoff_mult_params {
 #define MOLDYN_CUTOFF                  1.0e-9
 #define MOLDYN_RUNS                    1000000
 
+#define MOLDYN_CRITICAL_EST_TEMP       5.0
+
 #define MOLDYN_INTEGRATE_VERLET                0x00
 #define MOLDYN_INTEGRATE_DEFAULT       MOLDYN_INTEGRATE_VERLET
 
@@ -285,6 +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);
@@ -296,18 +297,18 @@ int moldyn_log_shutdown(t_moldyn *moldyn);
 int create_lattice(t_moldyn *moldyn,u8 type,double lc,int element,double mass,
                    u8 attr,u8 bnum,int a,int b,int c);
 int add_atom(t_moldyn *moldyn,int element,double mass,u8 bnum,u8 attr,
-             t_3dvec r,t_3dvec v);
+             t_3dvec *r,t_3dvec *v);
 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);
 double get_total_energy(t_moldyn *moldyn);
 t_3dvec get_total_p(t_moldyn *moldyn);
 
-double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
+double estimate_time_step(t_moldyn *moldyn,double nn_dist);
 
 int link_cell_init(t_moldyn *moldyn);
 int link_cell_update(t_moldyn *moldyn);