X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=63dd14f0d45af67c6b8f9782079626f7ca3cfa63;hb=180ff86ae35ca0ea6ee857e92e56120e65315d17;hp=dafd86cb67d415636833bafc147d860dd595850f;hpb=11bf064825efc474fa93c7270870856769a63e84;p=physik%2Fposic.git diff --git a/moldyn.h b/moldyn.h index dafd86c..63dd14f 100644 --- a/moldyn.h +++ b/moldyn.h @@ -70,18 +70,20 @@ 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); 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 */ @@ -93,6 +95,7 @@ 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 */ @@ -107,7 +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 */ @@ -116,19 +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 */ /* @@ -163,6 +163,7 @@ 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 +212,7 @@ 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 +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 @@ -235,10 +238,10 @@ 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 +274,10 @@ 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); @@ -278,27 +285,30 @@ 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_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); -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); @@ -313,7 +323,7 @@ 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);