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tool to build crude interface for vasp
[physik/posic.git]
/
mdrun.h
diff --git
a/mdrun.h
b/mdrun.h
index
3f2c6ec
..
b8ed70c
100644
(file)
--- a/
mdrun.h
+++ b/
mdrun.h
@@
-52,6
+52,9
@@
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
+#define STAGE_MODIFY_ATOMS 0x12
+#define STAGE_CRT 0x13
typedef struct s_mdrun {
char cfile[128]; // config file
typedef struct s_mdrun {
char cfile[128]; // config file
@@
-108,6
+111,17
@@
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_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;
typedef struct s_insert_atoms_params {
u8 type;
double x0,y0,z0,x1,y1,z1;
@@
-137,6
+151,7
@@
typedef struct s_insert_mixed_atoms_params {
#define INS_RECT 0x02
#define INS_SPHERE 0x03
#define INS_POS 0x04
#define INS_RECT 0x02
#define INS_SPHERE 0x03
#define INS_POS 0x04
+#define INS_RELPOS 0x05
typedef struct s_continue_params {
int runs;
typedef struct s_continue_params {
int runs;
@@
-160,6
+175,7
@@
typedef struct s_chaattr_params {
#define CHAATTR_TOTALV 0x01
#define CHAATTR_REGION 0x02
#define CHAATTR_ELEMENT 0x04
#define CHAATTR_TOTALV 0x01
#define CHAATTR_REGION 0x02
#define CHAATTR_ELEMENT 0x04
+#define CHAATTR_NUMBER 0x08
typedef struct s_chsattr_params {
u8 type;
typedef struct s_chsattr_params {
u8 type;
@@
-200,8
+216,27
@@
typedef struct s_fill_params {
u8 fill_brand;
t_part_params p_params;
t_defect_params d_params;
u8 fill_brand;
t_part_params p_params;
t_defect_params d_params;
+ t_offset_params o_params;
} t_fill_params;
} t_fill_params;
+typedef struct s_crt_params {
+ u8 type;
+ char file[128];
+ t_3dvec *r_fin;
+ u8 *constraints;
+ int steps;
+ int count;
+} t_crt_params;
+
+/*
+ * extern variables
+ */
+
+// constraint relaxation technique
+extern u8 crtt;
+extern u8 *constraints;
+extern double *trafo_angle;
+
/*
* function prototypes
*/
/*
* function prototypes
*/