more updates, now get the code running .... :/

[physik/posic.git] / moldyn.h

diff --git a/moldyn.h b/moldyn.h
index a7fa60a..dafd86c 100644 (file)
--- a/moldyn.h
+++ b/moldyn.h
@@ -58,7 +58,7 @@ typedef struct s_moldyn_schedule {
        int content_count;
        int *runs;
        double *tau;
-       int (*hook)(t_moldyn *,void *);
+       int (*hook)(void *moldyn,void *hook);
        void *hook_params;
 } t_moldyn_schedule;
 
@@ -96,20 +96,20 @@ typedef struct s_moldyn {
        double tau_square;      /* delta t squared */
        double elapsed;         /* total elapsed time */
 
-       double energy;          /* energy */
+       double energy;          /* potential energy */
+       double ekin;            /* kinetic energy */
 
        t_visual vis;           /* visualization/log/save interface structure */
        u8 lvstat;              /* log & vis properties */
        unsigned int ewrite;    /* how often to log energy */
-       char efb[64];           /* energy log filename */
        int efd;                /* fd for energy log */
        unsigned int mwrite;    /* how often to log momentum */
-       char mfb[64];           /* momentum log filename */
        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!) */
        unsigned int swrite;    /* how often to create a save file */
+       char sfb[64];           /* visualization file name base */
 
        u8 status;              /* general moldyn properties */
 
@@ -126,6 +126,10 @@ 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
+
 
 /*
  *
@@ -236,6 +240,9 @@ typedef struct s_tersoff_mult_params {
 #define MOLDYN_SET_
 #define MOLDYN_SET_
 
+#define TRUE                           1
+#define FALSE                          0
+
 /*
  *
  * phsical values / constants
@@ -264,21 +271,32 @@ typedef struct s_tersoff_mult_params {
  *
  */
 
-int moldyn_usage(char **argv);
-int moldyn_parse_argv(t_moldyn *moldyn,int argc,char **argv);
-int moldyn_log_init(t_moldyn *moldyn);
 int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
 int moldyn_shutdown(t_moldyn *moldyn);
 
-int create_lattice(u8 type,int element,double mass,double lc,
-                   int a,int b,int c,t_atom **atom);
-int destroy_lattice(t_atom *atom);
+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_pbc(t_moldyn *moldyn,u8 x,u8 y,u8 z);
+int set_potential(t_moldyn *moldyn,u8 type,(int *)(func),void *params);
+
+int moldyn_set_log(t_moldyn *moldyn,u8 type,char *fb,int timer);
+nt 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);
+int destroy_atoms(t_moldyn *moldyn);
+
 int thermal_init(t_moldyn *moldyn);
 int scale_velocity(t_moldyn *moldyn);
-double get_e_kin(t_atom *atom,int count);
+
+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_atom *atom,int count);
+t_3dvec get_total_p(t_moldyn *moldyn);
 
 double estimate_time_step(t_moldyn *moldyn,double nn_dist,double t);
 
@@ -287,10 +305,18 @@ int link_cell_update(t_moldyn *moldyn);
 int link_cell_neighbour_index(t_moldyn *moldyn,int i,int j,int k,t_list *cell);
 int link_cell_shutdown(t_moldyn *moldyn);
 
+int moldyn_add_schedule(t_moldyn *moldyn,int runs,double tau);
+int moldyn_set_schedule_hook(t_moldyn *moldyn,void *hook,void *hook_params);
+
 int moldyn_integrate(t_moldyn *moldyn);
 int velocity_verlet(t_moldyn *moldyn);
 
-int harmonic_oscillator(t_moldyn *moldyn);
-int lennard_jones(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 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);
+int tersoff_mult_3bp(t_moldyn *moldyn,t_atom *ai,t_atom *aj,t_atom *ak,u8 bc);
 
 #endif