#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
-#define ATOM_ATTR_VA 0x04 /* visualize this atom */
+#define ATOM_ATTR_VA 0x04 /* visualize this atom */ // TODO
#define ATOM_ATTR_VB 0x08 /* visualize the bond of this atom */
-#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
-#define ATOM_ATTR_2BP 0x20 /* pair potential */
-#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
+#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
+#define ATOM_ATTR_2BP 0x20 /* pair potential */
+#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
+
+#define DEFAULT_ATOM_ATTR 0x74 // 1,2,3 body interaction + visualize
/* cell lists */
typedef struct s_linkcell {
double cutoff; /* cutoff radius */
double cutoff_square; /* square of the cutoff radius */
double nnd; /* nearest neighbour distance (optional) */
- double bondlen[3]; /* bond lengthes (only 2 atomic systems) */
t_linkcell lc; /* linked cell list interface */
t_random random; /* random interface */
double debug; /* debugging stuff, ignore */
+
+ /* potential 2 body check function */
+ int (*check_2b_bond)(struct s_moldyn *moldyn,
+ t_atom *itom,t_atom *jtom,u8 bc);
} t_moldyn;
typedef struct s_pcc {
int tcnt;
} t_ba;
+typedef struct s_vb {
+ int fd;
+} t_vb;
+
/*
*
* defines
#define MOLDYN_2BP 0x20 /* 2 body */
#define MOLDYN_3BP 0x40 /* and 3 body particle pots */
+#define T_SCALE_NONE 0x00
#define T_SCALE_BERENDSEN 0x01 /* berendsen t control */
#define T_SCALE_DIRECT 0x02 /* direct t control */
+#define T_SCALE_MASK 0x03
+
+#define P_SCALE_NONE 0x00
#define P_SCALE_BERENDSEN 0x04 /* berendsen p control */
#define P_SCALE_DIRECT 0x08 /* direct p control */
+#define P_SCALE_MASK 0x0c
/*
* default values & units
#define MOLDYN_POTENTIAL_HO 0x00
#define MOLDYN_POTENTIAL_LJ 0x01
#define MOLDYN_POTENTIAL_TM 0x02
+#define MOLDYN_POTENTIAL_AM 0x03
#define LOG_TOTAL_ENERGY 0x01
#define LOG_TOTAL_MOMENTUM 0x02
#define SCALE_DIRECT 'D'
/*
- * potential related phsical values / constants
- *
+ * usefull constants
*/
#define ONE_THIRD (1.0/3.0)
+/*
+ * element specific defines
+ */
+
#define C 0x06
#define LC_C 3.567 /* A */
#define M_C 12.011 /* amu */
#define LC_3C_SIC 4.3596 /* A */
-#define LJ_SIGMA_SI ((0.25*sqrt(3.0)*LC_SI)/1.122462) /* A */
-//#define LJ_SIGMA_SI (LC_SI/1.122462) /* A */
-//#define LJ_SIGMA_SI (0.5*sqrt(2.0)*LC_SI/1.122462) /* A */
-#define LJ_EPSILON_SI (2.1678*EV) /* NA */
-
-#define TM_R_SI 2.7 /* A */
-#define TM_S_SI 3.0 /* A */
-#define TM_A_SI (1830.8*EV) /* NA */
-#define TM_B_SI (471.18*EV) /* NA */
-#define TM_LAMBDA_SI 2.4799 /* 1/A */
-#define TM_MU_SI 1.7322 /* 1/A */
-#define TM_BETA_SI 1.1000e-6
-#define TM_N_SI 0.78734
-#define TM_C_SI 1.0039e5
-#define TM_D_SI 16.217
-#define TM_H_SI -0.59825
-
-#define TM_R_C 1.8 /* A */
-#define TM_S_C 2.1 /* A */
-#define TM_A_C (1393.6*EV) /* NA */
-#define TM_B_C (346.7*EV) /* NA */
-#define TM_LAMBDA_C 3.4879 /* 1/A */
-#define TM_MU_C 2.2119 /* 1/A */
-#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
-
-#define TM_LC_SIC 4.32 /* A */
-
-#define ALBE_R_SI (2.82-0.14)
-#define ALBE_S_SI (2.82+0.14)
-#define ALBE_A_SI (3.24*EV/0.842)
-#define ALBE_B_SI (-1.842*3.24*EV/0.842)
-#define ALBE_R0_SI 2.232
-#define ALBE_LAMBDA_SI (1.4761*sqrt(2.0*1.842))
-#define ALBE_MU_SI (1.4761*sqrt(2.0/1.842))
-#define ALBE_GAMMA_SI 0.114354
-#define ALBE_C_SI 2.00494
-#define ALBE_D_SI 0.81472
-#define ALBE_H_SI 0.259
-
-#define ALBE_LC_SI 5.429
-
-#define ALBE_R_C (2.00-0.15)
-#define ALBE_S_C (2.00+0.15)
-#define ALBE_A_C (6.00*EV/1.167)
-#define ALBE_B_C (-2.167*6.00*EV/1.167)
-#define ALBE_R0_C 1.4276
-#define ALBE_LAMBDA_C (2.0099*sqrt(2.0*2.167))
-#define ALBE_MU_C (2.0099*sqrt(2.0/2.167))
-#define ALBE_GAMMA_C 0.11233
-#define ALBE_C_C 181.910
-#define ALBE_D_C 6.28433
-#define ALBE_H_C 0.5556
-
-#define ALBE_LC_C 3.566
-
-#define ALBE_R_SIC (2.40-0.20)
-#define ALBE_S_SIC (2.40+0.20)
-#define ALBE_A_SIC (4.36*EV/0.847)
-#define ALBE_B_SIC (-1.847*4.36*EV/0.847)
-#define ALBE_R0_SIC 1.79
-#define ALBE_LAMBDA_SIC (1.6991*sqrt(2.0*1.847))
-#define ALBE_MU_SIC (1.6991*sqrt(2.0/1.847))
-#define ALBE_GAMMA_SIC 0.011877
-#define ALBE_C_SIC 273987
-#define ALBE_D_SIC 180.314
-#define ALBE_H_SIC 0.68
-
-#define ALBE_LC_SIC 4.359
-
-
/*
* lattice types
*/
#define CUBIC 0x01
#define FCC 0x02
#define DIAMOND 0x04
+#define ZINCBLENDE 0x08
/*
*
*
*/
-typedef int (*pf_func1b)(t_moldyn *,t_atom *);
-typedef int (*pf_func2b)(t_moldyn *,t_atom *,t_atom *,u8);
-typedef int (*pf_func3b)(t_moldyn *,t_atom *,t_atom *,t_atom *,u8);
-
int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
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_bondlen(t_moldyn *moldyn,double b0,double b1,double bm);
int set_temperature(t_moldyn *moldyn,double t_ref);
int set_pressure(t_moldyn *moldyn,double p_ref);
+int set_p_scale(t_moldyn *moldyn,u8 ptype,double ptc);
+int set_t_scale(t_moldyn *moldyn,u8 ttype,double ttc);
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);
-int set_potential2b(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j1(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j2(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_j3(t_moldyn *moldyn,pf_func2b func);
-int set_potential3b_k1(t_moldyn *moldyn,pf_func3b func);
-int set_potential3b_k2(t_moldyn *moldyn,pf_func3b func);
-int set_potential_params(t_moldyn *moldyn,void *params);
+int set_potential(t_moldyn *moldyn,u8 type);
int set_avg_skip(t_moldyn *moldyn,int skip);
int bond_analyze(t_moldyn *moldyn,double *quality);
int visual_init(t_moldyn *moldyn,char *filebase);
+int visual_bonds_process(t_moldyn *moldyn,t_atom *itom,t_atom *jtom,
+ void *data,u8 bc);
int visual_atoms(t_moldyn *moldyn);
#endif
projects / physik / posic.git / blobdiff