X-Git-Url: https://hackdaworld.org/gitweb/?a=blobdiff_plain;f=mdrun.h;h=3f2c6ecb0665794304cf89009f95e26d2a3ea0aa;hb=c8a82a10a403a5e8efc9e83ee36f5d6d35ab639e;hp=b1c2e0660c52b1ee4d5fb0c7df7b4df0e4100e55;hpb=67df6b3a722a44e36fd56f3f040c3c9726b3fc3f;p=physik%2Fposic.git

diff --git a/mdrun.h b/mdrun.h
index b1c2e06..3f2c6ec 100644
--- a/mdrun.h
+++ b/mdrun.h
@@ -48,6 +48,10 @@ typedef struct s_stage {
 #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
 
 typedef struct s_mdrun {
 	char cfile[128];			// config file
@@ -67,13 +71,9 @@ 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
@@ -129,12 +129,14 @@ typedef struct s_insert_mixed_atoms_params {
 	u8 brand2;
 	u8 attr1;
 	u8 attr2;
-	double cr;
+	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
 
 typedef struct s_continue_params {
 	int runs;
@@ -144,6 +146,7 @@ typedef struct s_anneal_params {
 	int runs;
 	int count;
 	double dt;
+	int interval;
 } t_anneal_params;
 
 typedef struct s_chaattr_params {
@@ -175,9 +178,32 @@ 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_fill_params;
+
 /*
  * function prototypes
  */
 
-
 #endif