#define STAGE_SET_TIMESTEP 0x08
#define STAGE_FILL 0x09
#define STAGE_THERMAL_INIT 0x10
+#define STAGE_DEL_ATOMS 0x11
+#define STAGE_MODIFY_ATOMS 0x12
typedef struct s_mdrun {
char cfile[128]; // config file
u8 pbcz;
int element1; // element 1
- double m1;
int element2; // element 2
- double m2;
double lc; // lattice constant
u8 lattice; // type of lattice
double dx,dy,dz;
} t_displace_atom_params;
+typedef struct s_del_atoms_params {
+ double r;
+ t_3dvec o;
+} t_del_atoms_params;
+
+typedef struct s_modify_aoms_params {
+ u8 type;
+ int tag;
+ t_3dvec ekin;
+} t_modify_atoms_params;
+
typedef struct s_insert_atoms_params {
u8 type;
double x0,y0,z0,x1,y1,z1;
} t_insert_mixed_atoms_params;
#define INS_TOTAL 0x01
-#define INS_REGION 0x02
-#define INS_POS 0x03
+#define INS_RECT 0x02
+#define INS_SPHERE 0x03
+#define INS_POS 0x04
typedef struct s_continue_params {
int runs;
u8 lattice;
int fill_element;
u8 fill_brand;
- u8 p_type;
- t_part_vals p_vals;
+ t_part_params p_params;
+ t_defect_params d_params;
+ t_offset_params o_params;
} t_fill_params;
/*