#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 */
double p_ref; /* reference pressure */
double p; /* actual pressure (computed by virial) */
+ double px,py,pz; /* components of pressure */
double p_sum; /* sum over all p */
double p_avg; /* average value of p */
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 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 */
-
/*
* lattice types
*/
#define CUBIC 0x01
#define FCC 0x02
#define DIAMOND 0x04
+#define ZINCBLENDE 0x08
+#define NONE 0x80
+
+/*
+ * more includes
+ */
+
+#include "pse.h"
/*
*
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 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