test

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index dafd86c..947467c 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -70,11 +70,12 @@ typedef struct s_moldyn {
        t_3dvec dim;            /* dimensions of the simulation volume */
 
        /* potential force function and parameter pointers */
-       int (*pf_func1b)(struct s_moldyn *,t_atom *);
+       int (*func1b)(struct s_moldyn *moldyn,t_atom *ai);
        void *pot1b_params;
-       int (*pf_func2b)(struct s_moldyn *,t_atom *,t_atom *);
+       int (*func2b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
        void *pot2b_params;
-       int (*pf_func3b)(struct s_moldyn *,t_atom *,t_atom *,t_atom *);
+       int (*func3b)(struct s_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,
+                     u8 bck);
        void *pot3b_params;
        //int (*potential_force_function)(struct s_moldyn *moldyn);
 
@@ -93,6 +94,7 @@ typedef struct s_moldyn {
        int (*integrate)(struct s_moldyn *moldyn);
        int time_steps;         /* amount of iterations */
        double tau;             /* delta t */
+       double time;            /* absolute time */
        double tau_square;      /* delta t squared */
        double elapsed;         /* total elapsed time */
 
@@ -116,12 +118,6 @@ 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 */
@@ -163,6 +159,7 @@ typedef struct s_lj_params {
 /* tersoff exchange structure to exchange 2bp and 3bp calculated values */
 typedef struct s_tersoff_exchange {
        double f_c,df_c;
+       double f_a,df_a;
 
        t_3dvec dist_ij;
        double d_ij;
@@ -211,7 +208,7 @@ typedef struct s_tersoff_mult_params {
        double h[2];
 
        t_tersoff_exchange exchange;    /* exchange between 2bp and 3bp calc */
-} t_tersoff_params;
+} t_tersoff_mult_params;
 
 
 
@@ -228,6 +225,8 @@ 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
 
@@ -235,10 +234,10 @@ typedef struct s_tersoff_mult_params {
 #define MOLDYN_POTENTIAL_LJ            0x01
 #define MOLDYN_POTENTIAL_TM            0x02
 
-#define MOLDYN_SET_POTENTIAL           0x00
-#define MOLDYN_SET_TEMPERATURE         0x01
-#define MOLDYN_SET_
-#define MOLDYN_SET_
+#define LOG_TOTAL_ENERGY               0x01
+#define LOG_TOTAL_MOMENTUM             0x02
+#define SAVE_STEP                      0x04
+#define VISUAL_STEP                    0x08
 
 #define TRUE                           1
 #define FALSE                          0
@@ -271,6 +270,10 @@ typedef struct s_tersoff_mult_params {
  *
  */
 
+typedef int (*pf_func1b)(t_moldyn *,t_atom *ai);
+typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8 bc);
+typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8 bc);
+
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
 int moldyn_shutdown(t_moldyn *moldyn);
 
@@ -279,15 +282,17 @@ 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_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
-int set_potential(t_moldyn *moldyn,u8 type,(int *)(func),void *params);
+int set_potential1b(t_moldyn *moldyn,pf_func1b func,void *params);
+int set_potential2b(t_moldyn *moldyn,pf_func2b func,void *params);
+int set_potential3b(t_moldyn *moldyn,pf_func3b func,void *params);
 
 int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer);
-nt moldyn_log_shutdown(t_moldyn *moldyn);
+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);
@@ -298,7 +303,7 @@ 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);
@@ -313,7 +318,7 @@ int velocity_verlet(t_moldyn *moldyn);
 
 int potential_force_calc(t_moldyn *moldyn);
 int check_per_bound(t_moldyn *moldyn,t_3dvec *a);
-int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_Atom *aj,u8 bc);
+int harmonic_oscillator(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int lennard_jones(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);
 int tersoff_mult_1bp(t_moldyn *moldyn,t_atom *ai);
 int tersoff_mult_2bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,u8 bc);