X-Git-Url: https://www.hackdaworld.org/gitweb/?a=blobdiff_plain;f=moldyn.h;h=8b40d4cb68d6d8493abe88379c057f6e0064c6a9;hb=a9fbc66448c52bc4138176739b33d17ba86b7eae;hp=58302fb501eae64c8526229f9f135d29360d717c;hpb=7aface2e184e527132819f17b0fa18a6e1ba4bc3;p=physik%2Fposic.git diff --git a/moldyn.h b/moldyn.h index 58302fb..8b40d4c 100644 --- a/moldyn.h +++ b/moldyn.h @@ -81,10 +81,20 @@ 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 */ + double t_ref; /* reference temperature */ + double t; /* actual temperature */ + + double p_ref; /* reference pressure */ + double p; /* actual pressure */ + + /* pressure and temperature control (velocity/volume scaling) */ + unsigned char pt_scale; /* type of p and t scaling */ + double t_tc; /* t berendsen control time constant */ + double p_tc; /* p berendsen control time constant */ /* simulation schedule */ t_moldyn_schedule schedule; @@ -109,7 +119,7 @@ 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 +128,18 @@ 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 T_SCALE_BERENDSEN 0x01 /* berendsen t control */ +#define T_SCALE_DIRECT 0x02 /* direct t control */ +#define P_SCALE_BERENDSEN 0x04 /* berendsen p control */ +#define P_SCALE_DIRECT 0x08 /* direct p control */ /* @@ -231,6 +240,8 @@ 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 @@ -254,6 +265,7 @@ typedef struct s_tersoff_mult_params { #define K_BOLTZMANN 1.3807e-27 /* Nm/K */ #define AMU 1.660540e-27 /* kg */ +#define EV 1.60217733e-19 /* Nm */ #define FCC 0x01 #define DIAMOND 0x02 @@ -267,6 +279,32 @@ typedef struct s_tersoff_mult_params { #define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* m */ #define LJ_EPSILON_SI (2.1678*1.60e-19) /* Nm */ +#define TM_R_SI 2.7e-10 /* m */ +#define TM_S_SI 3.0e-10 /* m */ +#define TM_A_SI (1830.8*EV) /* Nm */ +#define TM_B_SI (471.18*EV) /* Nm */ +#define TM_LAMBDA_SI 2.4799e10 /* 1/m */ +#define TM_MU_SI 1.7322e10 /* 1/m */ +#define TM_BETA_SI 1.1000e-6 +#define TM_N_SI 0.78734 +#define TM_C_SI 1.0039e5 +#define TM_D_SI 1.62170 +#define TM_H_SI (-0.59825) + +#define TM_R_C 1.8e-10 /* m */ +#define TM_S_C 2.1e-10 /* m */ +#define TM_A_C (1393.6*EV) /* Nm */ +#define TM_B_C (346.7*EV) /* Nm */ +#define TM_LAMBDA_C 3.4879e10 /* 1/m */ +#define TM_MU_C 2.2119e10 /* 1/m */ +#define TM_BETA_C 1.5724e-7 +#define TM_N_C 0.72751 +#define TM_C_C 3.8049e4 +#define TM_D_C 4.384 +#define TM_H_C (-0.57058) + +#define TM_CHI_SIC 0.9776 + /* * @@ -283,8 +321,10 @@ int moldyn_shutdown(t_moldyn *moldyn); 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_temperature(t_moldyn *moldyn,double t_ref); +int set_pt_scale(t_moldyn *moldyn,u8 ptype,double ptc,u8 ttype,double ttc); 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); @@ -299,15 +339,15 @@ 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); +int thermal_init(t_moldyn *moldyn,u8 equi_init); +int scale_velocity(t_moldyn *moldyn,u8 equi_init); 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); @@ -324,6 +364,7 @@ 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_complete_params(t_tersoff_mult_params *p); 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);