X-Git-Url: https://hackdaworld.org/cgi-bin/gitweb.cgi?a=blobdiff_plain;ds=sidebyside;f=moldyn.h;h=813af6825e5780f214764bb061ab394a12b97258;hb=000e702c884e337f27ae66b6506ff9f9b613f8a8;hp=2d4b5634b60c07fc942d1ee9e0eeb9424588c680;hpb=dece53fc37f9ebb52b33c9743333c213be2d6f26;p=physik%2Fposic.git diff --git a/moldyn.h b/moldyn.h index 2d4b563..813af68 100644 --- a/moldyn.h +++ b/moldyn.h @@ -85,7 +85,16 @@ typedef struct s_moldyn { 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; @@ -127,8 +136,10 @@ typedef struct s_moldyn { #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 */ +#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 */ /* @@ -171,9 +182,6 @@ typedef struct s_tersoff_exchange { double chi; - double *B; - double *mu; - double *beta; double *n; double *c; @@ -310,7 +318,8 @@ 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); @@ -327,8 +336,8 @@ 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,u8 type); +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);