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new todo
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
fad1f62
..
be09d5a
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-52,6
+52,7
@@
typedef struct s_stage {
#define STAGE_SET_TIMESTEP 0x08
#define STAGE_FILL 0x09
#define STAGE_THERMAL_INIT 0x10
#define STAGE_SET_TIMESTEP 0x08
#define STAGE_FILL 0x09
#define STAGE_THERMAL_INIT 0x10
+#define STAGE_DEL_ATOMS 0x11
typedef struct s_mdrun {
char cfile[128]; // config file
typedef struct s_mdrun {
char cfile[128]; // config file
@@
-108,6
+109,11
@@
typedef struct s_displace_atom_params {
double dx,dy,dz;
} t_displace_atom_params;
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_insert_atoms_params {
u8 type;
double x0,y0,z0,x1,y1,z1;
typedef struct s_insert_atoms_params {
u8 type;
double x0,y0,z0,x1,y1,z1;
@@
-134,8
+140,9
@@
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;