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[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
d6476e5
..
3f2c6ec
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-71,9
+71,7
@@
typedef struct s_mdrun {
u8 pbcz;
int element1; // element 1
u8 pbcz;
int element1; // element 1
- double m1;
int element2; // element 2
int element2; // element 2
- double m2;
double lc; // lattice constant
u8 lattice; // type of lattice
double lc; // lattice constant
u8 lattice; // type of lattice
@@
-136,8
+134,9
@@
typedef struct s_insert_mixed_atoms_params {
} t_insert_mixed_atoms_params;
#define INS_TOTAL 0x01
} 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;
typedef struct s_continue_params {
int runs;
@@
-199,8
+198,8
@@
typedef struct s_fill_params {
u8 lattice;
int fill_element;
u8 fill_brand;
u8 lattice;
int fill_element;
u8 fill_brand;
-
u8 p_type
;
- t_
part_vals p_val
s;
+
t_part_params p_params
;
+ t_
defect_params d_param
s;
} t_fill_params;
/*
} t_fill_params;
/*