/* datatypes */
+typedef unsigned char u8;
/* the atom of the md simulation */
t_3dvec f; /* force */
int element; /* number of element in pse */
double mass; /* atom mass */
- unsigned char attr; /* attributes */
+ u8 bnum; /* brand number */
+ u8 attr; /* attributes */
} t_atom;
#define ATOM_ATTR_FP 0x01 /* fixed position (bulk material) */
#define ATOM_ATTR_HB 0x02 /* coupled to heat bath (velocity scaling) */
+#define ATOM_ATTR_1BP 0x10 /* single paricle potential */
+#define ATOM_ATTR_2BP 0x20 /* pair potential */
+#define ATOM_ATTR_3BP 0x40 /* 3 body potential */
+
/* cell lists */
typedef struct s_linkcell {
t_3dvec dim; /* dimensions of the simulation volume */
- /* potential force function pointer and parameters */
+ /* potential force function and parameter pointers */
int (*pf_func1b)(struct s_moldyn *,t_atom *);
+ void *pot1b_params;
int (*pf_func2b)(struct s_moldyn *,t_atom *,t_atom *);
+ void *pot2b_params;
int (*pf_func3b)(struct s_moldyn *,t_atom *,t_atom *,t_atom *);
+ void *pot3b_params;
//int (*potential_force_function)(struct s_moldyn *moldyn);
- void *pot_params; /* parameters describing the potential */
double cutoff; /* cutoff radius */
double cutoff_square; /* square of the cutoff radius */
double energy; /* energy */
t_visual vis; /* visualization/log/save interface structure */
- unsigned char lvstat; /* log & vis properties */
+ u8 lvstat; /* log & vis properties */
unsigned int ewrite; /* how often to log energy */
char efb[64]; /* energy log filename */
int efd; /* fd for energy log */
void *visual; /* pointer (hack!) */
unsigned int swrite; /* how often to create a save file */
- unsigned char status; /* general moldyn properties */
+ u8 status; /* general moldyn properties */
t_random random; /* random interface */
} t_moldyn;
#define MOLDYN_LVSTAT_VISUAL 0x08
#define MOLDYN_LVSTAT_INITIALIZED 0x10
-#define MOLDYN_STAT_1BP 0x01
-#define MOLDYN_STAT_2BP 0x02 /* define for pair potentials */
-#define MOLDYN_STAT_3BP 0x04 /* define for 3 body pot */
#define MOLDYN_STAT_PBX 0x08 /* periodic boudaries in x */
#define MOLDYN_STAT_PBY 0x10 /* y */
#define MOLDYN_STAT_PBZ 0x20 /* and z direction */
double epsilon4;
} t_lj_params;
-typedef struct s_tersoff_params {
- double l_1,l_2;
- double m_1,m_2;
- double a_1,a_2;
- double b_1,b_2;
- double r_1,r_2;
- double s_1,s_2;
+/* tersoff exchange structure to exchange 2bp and 3bp calculated values */
+
+typedef struct s_tersoff_exchange {
+ double f_c,df_c;
+
+ t_3dvec dist_ij;
+ double d_ij;
+ double d_ij2;
+
+ double chi;
+
+ double *B;
+ double *mu;
+
+ double *beta;
+ double *n;
+ double *c;
+ double *d;
+ double *h;
+
+ double c2;
+ double d2;
+ double c2d2;
+
+ u8 run3bp;
+} t_tersoff_exchange;
+
+/* tersoff multi (2!) potential parameters */
+
+typedef struct s_tersoff_mult_params {
+ double S[2]; /* tersoff cutoff radii */
+ double R[2]; /* tersoff cutoff radii */
+ double Smixed; /* mixed S radius */
+ double Rmixed; /* mixed R radius */
+ double A[2]; /* factor of tersoff attractive part */
+ double B[2]; /* factor of tersoff repulsive part */
+ double Amixed; /* mixed A factor */
+ double Bmixed; /* mixed B factor */
+ double lambda[2]; /* tersoff lambda */
+ double lambda_m; /* mixed lambda */
+ double mu[2]; /* tersoff mu */
+ double mu_m; /* mixed mu */
+
+ double chi;
+
+ double beta[2];
+ double n[2];
+ double c[2];
+ double d[2];
+ double h[2];
+
+ t_tersoff_exchange exchange; /* exchange between 2bp and 3bp calc */
} t_tersoff_params;
/*
int moldyn_init(t_moldyn *moldyn,int argc,char **argv);
int moldyn_shutdown(t_moldyn *moldyn);
-int create_lattice(unsigned char type,int element,double mass,double lc,
+int create_lattice(u8 type,int element,double mass,double lc,
int a,int b,int c,t_atom **atom);
int destroy_lattice(t_atom *atom);
int thermal_init(t_moldyn *moldyn);