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displace stage type added
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
ad5c0c2
..
3b24946
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-41,6
+41,7
@@
typedef struct s_stage {
u8 executed;
} t_stage;
u8 executed;
} t_stage;
+#define STAGE_DISPLACE_ATOM 0x00
#define STAGE_INSERT_ATOMS 0x01
#define STAGE_CONTINUE 0x02
#define STAGE_ANNEAL 0x03
#define STAGE_INSERT_ATOMS 0x01
#define STAGE_CONTINUE 0x02
#define STAGE_ANNEAL 0x03
@@
-99,6
+100,11
@@
typedef struct s_mdrun {
#define SATTR_TRELAX 0x02
#define SATTR_AVGRST 0x04
#define SATTR_TRELAX 0x02
#define SATTR_AVGRST 0x04
+typedef struct s_displace_atom_params {
+ int nr;
+ double dx,dy,dz;
+} t_displace_atom_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;