X-Git-Url: https://hackdaworld.org/gitweb/?p=physik%2Fposic.git;a=blobdiff_plain;f=mdrun.h;h=0a5ceabaff4abcca73df7b7ecc4536c1fdc64fa7;hp=ad5c0c2405144d7d8a69f3c44c204338e6a5dc90;hb=40f91e7d7cb98fedd86bc4e3178021f687190550;hpb=a58211f24f237b51e708b9e8b9fd463a709754a6

diff --git a/mdrun.h b/mdrun.h
index ad5c0c2..0a5ceab 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -41,15 +41,25 @@ typedef struct s_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_CHAATTR				0x04
-#define STAGE_CHSATTR				0x05
+#define STAGE_INSERT_MIXED_ATOMS		0x02
+#define STAGE_CONTINUE				0x03
+#define STAGE_ANNEAL				0x04
+#define STAGE_CHAATTR				0x05
+#define STAGE_CHSATTR				0x06
+#define STAGE_SET_TEMP				0x07
+#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
 
+	char continue_file[128];		// moldyn save file to continue
+
 	u8 intalgo;				// integration algorithm
 	double timestep;			// timestep
 
@@ -63,13 +73,9 @@ typedef struct s_mdrun {
 	u8 pbcz;
 
 	int element1;				// element 1
-	double m1;
 	int element2;				// element 2
-	double m2;
+
 	double lc;				// lattice constant
-	int lx;					// amount of lc units
-	int ly;
-	int lz;
 	u8 lattice;				// type of lattice
 
 	u8 sattr;				// system attributes
@@ -99,6 +105,22 @@ typedef struct s_mdrun {
 #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_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;
@@ -111,9 +133,24 @@ typedef struct s_insert_atoms_params {
 	u8 attr;
 } t_insert_atoms_params;
 
+typedef struct s_insert_mixed_atoms_params {
+	int element1;
+	int element2;
+	int amount1;
+	int amount2;
+	u8 brand1;
+	u8 brand2;
+	u8 attr1;
+	u8 attr2;
+	double crmin;
+	double crmax;
+} 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
+#define INS_RELPOS				0x05
 
 typedef struct s_continue_params {
 	int runs;
@@ -123,6 +160,7 @@ typedef struct s_anneal_params {
 	int runs;
 	int count;
 	double dt;
+	int interval;
 } t_anneal_params;
 
 typedef struct s_chaattr_params {
@@ -136,6 +174,7 @@ typedef struct s_chaattr_params {
 #define CHAATTR_TOTALV				0x01
 #define CHAATTR_REGION				0x02
 #define CHAATTR_ELEMENT				0x04
+#define CHAATTR_NUMBER				0x08
 
 typedef struct s_chsattr_params {
 	u8 type;
@@ -154,9 +193,33 @@ typedef struct s_chsattr_params {
 #define CHSATTR_AVGRST				0x10
 #define CHSATTR_RSTEPS				0x20
 
+typedef struct s_set_temp_params {
+	u8 type;
+	double val;
+} t_set_temp_params;
+
+#define SET_TEMP_CURRENT			0x01
+#define SET_TEMP_VALUE				0x02
+
+typedef struct s_set_timestep_params {
+	double tau;
+} t_set_timestep_params;
+
+typedef struct s_fill_params {
+	double lc;				// lattice constant
+	int lx;					// amount of lc units
+	int ly;
+	int lz;
+	u8 lattice;
+	int fill_element;
+	u8 fill_brand;
+	t_part_params p_params;
+	t_defect_params d_params;
+	t_offset_params o_params;
+} t_fill_params;
+
 /*
  * function prototypes
  */
 
-
 #endif